Third Millennium Thermodynamic Database of New NASA Polynomials with Active Thermochemical Tables updates. Initiated and built by Alexander Burcat at the Faculty of Aerospace Engineering, Technion-IIT, Haifa DEDICATED TO THE MEMORY OF THE LATE Sanford Gordon, (1920-2001) OF NASA LEWIS IN CLEVELAND WHO INVESTIGATED AND DESIGNED THE NASA POLYNOMIALS; AND THE MEMORY OF THE LATE Bonnie J. McBride, (1934-2005) OF NASA LEWIS WHO WROTE THE CEA AND PAC PROGRAMS, COMPILED AND MAINTAINED THE NASA THERMOCHEMICAL DATABASES FOR 45 YEARS MAY THEY REST IN PEACE. Database Authors: Elke Goos, Alexander Burcat and Branko Ruscic The Database was last updated on 31 December 2010 Discard Previous Versions This database is provided free of charge for non commercial use, on condition that proper quotation will be included in the pertinent publications. IT IS STRICTLY FORBIDDEN TO INCLUDE THIS DATABASE AS IS OR PARTS OF IT IN ANY COMMERCIAL DATABASE, SOFTWARE, FIRMWARE OR HARDWARE AND ANY OTHER TYPE OF COMMERCIAL USE WITHOUT WRITTEN PERMISSION FROM THE AUTHORS. For quotation write Alexander Burcat and Branko Ruscic New NASA Thermodynamic Polynomials Database With Active Thermochemical Tables updates. Report ANL 05/20 TAE 960. ; quote date. mirrored at ;quote date. FOR REFERENCIAL DATA SEE THE SAME SPECIES IN burcat.thr FOR 9 CONSTANTS SPECIES NOT INCLUDED IN THIS FILE SEE Bi SOLID REFERENCE ELEMENT REF=Barin 95 HF298=CODATA 89 1 0.00 0.00 0.00 0.00 0.00 0 208.9803800 0.000 298.150 544.520 5 -2.0 -1.0 0.0 1.0 2.0 0.0 0.0 0.0 6430.000 -7.076225990D+05 6.885787560D+03-2.122486076D+01 3.549257640D-02-1.603065478D-05 0.000000000D+00 0.000000000D+00 0.000000000D+00-3.671353130D+04 1.369953694D+02 Bi LIQUID REFERENCE ELEMENT REF=Barin 95 2 0.00 0.00 0.00 0.00 0.00 0 208.9803800 0.000 544.520 1000.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 6430.000 -4.171336960D+08 2.608370412D+06-6.445055390D+03 7.899231050D+00-4.797679620D-03 1.155663332D-06 0.000000000D+00 0.000000000D+00-1.462654490D+07 4.104658500D+04 1000.000 1900.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6430.000 -2.136075401D+10 9.217860130D+07-1.641264819D+05 1.543756987D+02-8.090849060D-02 2.240723570D-05-2.562412976D-09 0.000000000D+00-5.492863480D+08 1.094505396D+06 Bi GAS 298-2000 K BARIN 95 HF298=207 kJ REF=CODATA 75 2 T04/09 BI 1.00 0.00 0.00 0.00 0.00 0 208.9803800 207000.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -1.719806619D+06 1.907814186D+04-8.230671470D+01 1.938284762D-01-2.407585143D-04 1.544596952D-07-4.008176370D-11 0.000000000D+00-7.180613700D+04 4.973697930D+02 1000.000 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -8.033091640D+06 3.632371500D+04-6.457721140D+01 6.475763040D-02-3.448640660D-05 9.607862710D-09-1.092984853D-12 0.000000000D+00-1.907838683D+05 4.534591950D+02 Bi+ Cation HF298=219.463 kcal REF Gurvich,1992 Thermel 2 T09/10 BI 1.00E -1.00 0.00 0.00 0.00 0 208.9798314 918233.192 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 6.817123720D+03-7.262752110D+01 2.807750411D+00-6.664510740D-04 7.811565560D-07 -4.722094130D-10 1.155521066D-13 0.000000000D+00 1.100605742D+05 5.057573510D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 5.010294970D+06-1.463574691D+04 1.898893254D+01-9.005010590D-03 2.402974627D-06 -2.722964988D-10 1.084003802D-14 0.000000000D+00 2.030809727D+05-1.112922624D+02 BiCl HF298=74.30 kJ REF=Burcat PM3 Mopac 2000. 3 T01/10 BI 1.00CL 1.00 0.00 0.00 0.00 0 244.4330800 74300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 -3.003367556D+03 2.053002934D+02-1.744199817D+00 5.972652660D-02-2.876591307D-04 7.101185560D-07-7.156714420D-10 0.000000000D+00 7.096840210D+03 3.148528608D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 3.074198657D+03-1.692092731D+02 5.176960770D+00-1.453409431D-03 1.852868877D-06 -1.210955199D-09 3.231818130D-13 0.000000000D+00 8.417541340D+03 1.074430549D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 -6.119780060D+05 1.947123326D+03 1.999950216D+00 1.638855429D-03-5.301999220D-07 8.297655290D-11-4.215842240D-15 0.000000000D+00-4.649387570D+03 2.257905684D+01 BiCl2 HF298=-22.393 kcal Burcat PM3 3 T03/09 BI 1.00CL 2.00 0.00 0.00 0.00 0 279.8857800 -93692.312 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 1.639960877D+03-5.325921180D+01 2.831108627D+00 6.733878750D-02-4.586908450D-04 1.507101908D-06-1.955578691D-09 0.000000000D+00-1.280928955D+04 1.329418143D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 -6.019340690D+03-8.517302930D+01 7.356156930D+00-8.097061290D-04 1.028188746D-06 -6.831641350D-10 1.846125901D-13 0.000000000D+00-1.296850856D+04-3.262498010D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 -1.166347752D+04-8.498364250D+00 7.008002160D+00-3.773632420D-06 9.414295720D-10 -1.183604237D-13 5.892617300D-18 0.000000000D+00-1.335003833D+04-1.257516538D+00 BiCl3 HF298=-42.6 kcal Burcat PM3 CAS # 7789-60-2 3 T02/09 BI 1.00CL 3.00 0.00 0.00 0.00 0 315.3384800 -1109872.944 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 7.386459890D+03-5.149551080D+02 1.493426387D+01-2.327336877D-02 3.865937780D-05 6.985911610D-08-2.458365088D-10 0.000000000D+00-1.343124736D+05-3.678949740D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 -1.057050711D+04-5.897025890D+01 1.024914415D+01-5.704719340D-04 7.281016050D-07 -4.855873830D-10 1.315903252D-13 0.000000000D+00-1.362216989D+05-1.360353927D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 -1.430348136D+04-6.088054750D+00 1.000574234D+01-2.710545998D-06 6.766076660D-10 -8.509751880D-14 4.237668830D-18 0.000000000D+00-1.364837914D+05-1.220414987D+01 BiF HF298=7.076 kcal Burcat PM3 3 T03/09 BI 1.00F 1.00 0.00 0.00 0.00 0 227.9787832 -29384.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 1.374929421D+03-1.043008848D+02 6.629612420D+00-4.641057420D-02 3.434030210D-04 -1.119417022D-06 1.391646869D-09 0.000000000D+00-4.322832980D+03-2.198904560D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 2.836348003D+04-4.942940440D+02 6.108394770D+00-2.966229085D-03 3.234436630D-06 -1.886314221D-09 4.583482570D-13 0.000000000D+00-2.337086063D+03-5.359040770D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 -3.467565050D+04-2.002750777D+01 4.517918870D+00 1.668469302D-05 3.535920190D-09 -8.177537150D-13 8.721569000D-17 0.000000000D+00-4.879978360D+03 4.188927510D+00 BiF2 HF298=-47.887 kcal Burcat PM3 CAS # 15978-96-8 3 T03/09 BI 1.00F 2.00 0.00 0.00 0.00 0 246.9771864 -200359.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 3.439741250D+03-1.918401679D+02 7.390788620D+00-1.836571425D-02 5.575478220D-05 1.292980986D-07-5.188282790D-10 0.000000000D+00-2.489015840D+04-5.111169500D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 6.792032910D+04-9.838955870D+02 8.654505410D+00-4.485335410D-04-2.086462916D-06 2.559737873D-09-9.119310060D-13 0.000000000D+00-2.081048944D+04-1.725682068D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 -1.451455178D+05 6.544122300D+00 6.980232680D+00 1.305350719D-05-3.850721890D-09 5.349387210D-13-2.843794091D-17 0.000000000D+00-2.665857506D+04-5.685248740D+00 BiF3 HF298=-707.933 kJ Barin 95 3 T03/09 BI 1.00F 3.00 0.00 0.00 0.00 0 265.9755896 -707933.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 6.705609600D+03-3.301207390D+02 7.911302710D+00 1.770874782D-02-2.329822389D-04 1.250236744D-06-2.160264193D-09 0.000000000D+00-8.579644640D+04-1.028179085D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 9.755613760D+04-1.510228018D+03 1.255457460D+01-7.566224810D-04-3.079333025D-06 3.827403920D-09-1.368032677D-12 0.000000000D+00-7.990163790D+04-3.809300800D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 -2.280694773D+05 7.079837850D+00 9.972410850D+00 1.874897833D-05-5.591142980D-09 7.810763040D-13-4.166315350D-17 0.000000000D+00-8.885549990D+04-2.028025688D+01 BiH3 HF298=13,965 kcal Burcat PM3 CAS # 18288-22-7 3 T04/09 BI 1.00H 3.00 0.00 0.00 0.00 0 212.0042000 58429.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 4.403461670D+02-1.806458415D+01 4.043306410D+00 7.854501740D-03-1.399910987D-04 8.707526570D-07-1.554408700D-09 0.000000000D+00 5.813625650D+03 6.065726720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 4.006913680D+04-4.690313520D+02 4.785589700D+00 3.905925300D-03 6.644647010D-06 -1.011927395D-08 3.773606290D-12 0.000000000D+00 8.193245980D+03-4.388041510D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 3.112282297D+05-3.511051980D+03 1.259486151D+01-1.039046475D-03 2.309937304D-07 -2.670093416D-11 1.248079376D-15 0.000000000D+00 2.451036603D+04-5.116416310D+01 Bi(OH)3 HF298=-47.379 kcal Burcat PM3 CAS # 10361-43-0 3 T04/09 BI 1.00O 3.00H 3.00 0.00 0.00 0 260.0024000 -198233.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 -1.923663367D+03 1.627919768D+02-4.389965380D-01 3.423525300D-02 1.838900477D-04 -8.567054990D-07 1.033418656D-09 0.000000000D+00-2.658011196D+04 3.248122080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 3.450043230D+05-5.601180690D+03 3.334636440D+01-2.589598491D-02 1.325721719D-05 2.119213873D-09-2.665195868D-12 0.000000000D+00 3.172373850D+02-1.574444688D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 1.749476023D+06-3.863765180D+03 1.569343587D+01 1.804076563D-03-5.483274040D-07 7.436515250D-11-3.822711550D-15 0.000000000D+00-1.896248553D+03-5.384372340D+01 BiI HF298=24.57 kcal REF=Burcat PM3 3 T05/09 BI 1.00I 1.00 0.00 0.00 0.00 0 335.8848500 102800.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 1.926699928D+03-1.027892506D+02 4.845606640D+00 5.397863630D-03-6.094228240D-05 2.430428837D-07-3.507654580D-10 0.000000000D+00 1.149294894D+04 5.416487470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 -2.500172341D+03-1.995207916D+01 4.584093930D+00-1.278534178D-04 2.451305025D-07 -1.633622714D-10 4.424573100D-14 0.000000000D+00 1.110639808D+04 7.550536040D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 -3.776382190D+03-2.047319811D+00 4.501929590D+00 6.349626790D-05 2.272331547D-10 -2.857669441D-14 1.423008757D-18 0.000000000D+00 1.101757953D+04 8.023092320D+00 BiO HF298=121.3+/-12.6 kJ Pedley Marshall JPCRD 12 (1983) 3 T03/09 BI 1.00O 1.00 0.00 0.00 0.00 0 224.9797800 121300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 7.254581860D+02-4.557718160D+01 4.579935110D+00-1.164829652D-02 5.140496870D-05 -2.853616622D-08-1.159161595D-10 0.000000000D+00 1.365832821D+04 5.026722840D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 3.367311480D+04-4.330680980D+02 4.893713200D+00 1.009124865D-03-2.677890985D-06 2.411179525D-09-7.683955090D-13 0.000000000D+00 1.568468486D+04 2.602056230D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 8.087769410D+05-2.753237629D+03 7.774552980D+00-1.810274119D-03 5.014095300D-07 -5.507377380D-11 2.182177247D-15 0.000000000D+00 3.041849268D+04-1.971335946D+01 Bi2 GAS HF298=CODATA 75 Bimolecular data Huber & Herzberg Webbook 2009 2 T04/09 BI 2.00 0.00 0.00 0.00 0.00 0 417.9607600 220000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 -8.693944110D+03 7.123140560D+01 4.019214380D+00 1.603836256D-03-2.506459766D-06 1.883444779D-09-4.402800290D-13 0.000000000D+00 2.477377593D+04 1.039722523D+01 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 8.160688880D+05-2.113115501D+02 1.439481964D+00 3.610534100D-03-1.194046919D-06 1.705369571D-10-8.970349800D-15 0.000000000D+00 2.903115392D+04 2.614746149D+01 Bi2O3 O=Bi-O-Bi=O HF298=152.17 kcal Burcat PM3 CAS # N/A 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 636679.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 8.704362070D+03-5.280027030D+02 1.460675710D+01-6.740218730D-02 5.540023930D-04 -1.791198623D-06 2.120439411D-09 0.000000000D+00 7.590074330D+04-3.285734830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 9.716154520D+04-1.994475409D+03 1.935087817D+01-1.160007760D-02 1.234232534D-05 -7.102825460D-09 1.706455963D-12 0.000000000D+00 8.291438800D+04-6.845717230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 -1.607901324D+05-8.730730110D+01 1.307245822D+01-3.149529353D-05 7.431592850D-09 -8.979421610D-13 4.341161020D-17 0.000000000D+00 7.265374640D+04-3.065103294D+01 Bi2O3 HF298=90.0599 kcal Burcat PM3 CAS # 1304-76-3 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 376806.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 5.095603080D+03-2.840886214D+02 9.835166010D+00-6.641671680D-02 6.149123880D-04 -1.839242575D-06 1.884691545D-09 0.000000000D+00 4.428366430D+04-1.094473087D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 1.951709128D+05-3.401479370D+03 2.310227200D+01-1.710792311D-02 1.681125255D-05 -8.917602060D-09 1.973984409D-12 0.000000000D+00 5.909466960D+04-9.647659690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 -2.898449069D+05-1.118379684D+02 1.308500334D+01-3.451573620D-05 7.724014360D-09 -8.952805990D-13 4.187805880D-17 0.000000000D+00 4.113296900D+04-3.538301600D+01 BrI HF298=40.775+/-0.076 kJ REF=ATcT A 3 T05/09 BR 1.00I 1.00 0.00 0.00 0.00 0 206.8084700 40775.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -2.513155336D+03 1.932563617D+02-2.097954749D+00 7.296175480D-02-4.080400150D-04 1.171494901D-06-1.372964777D-09 0.000000000D+00 3.110223275D+03 3.243316310D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -1.918514471D+01-1.108221229D+02 4.951903850D+00-9.509320510D-04 1.266199549D-06 -8.336289170D-10 2.237229271D-13 0.000000000D+00 4.091643570D+03 2.764904151D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -8.147173900D+03-1.018357073D+01 4.509537150D+00 5.423438380D-05 1.116481338D-09 -1.401924203D-13 6.973450980D-18 0.000000000D+00 3.586177940D+03 5.322714130D+00 BRO M.W. Chase JPCRD 25 (1996), 1069 3 T02/97 BR 1.00O 1.00 0.00 0.00 0.00 0 95.9034000 125800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9066.782 4.633842750D+02-2.634323255D+01 4.022662780D+00-3.646021530D-03-6.531661370D-06 1.587195208D-07-2.974521500D-10 0.000000000D+00 1.413037377D+04 5.576977070D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9066.782 1.514797345D+04 1.230798729D+02-3.567102410D-01 2.143457427D-02-3.550985620D-05 2.679236004D-08-7.721723310D-12 0.000000000D+00 1.389787168D+04 2.551031642D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9066.782 -6.244739830D+05 1.819399377D+03 3.000756041D+00 7.197302760D-04-1.566679356D-07 1.878706691D-11-6.584413950D-16 0.000000000D+00 1.905229606D+03 1.372677748D+01 BrO2 STRUCTURE Br-O-O M.W. Chase JPCRD 25 (1996),1069 3 T02/97 BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 108000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12849.253 -1.321414048D+02 6.609510540D+01 1.111094156D-01 7.858035570D-02-4.947965810D-04 1.555835161D-06-1.964058247D-09 0.000000000D+00 1.129988787D+04 2.298831550D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12849.253 -4.352773790D+04 4.842708910D+02 3.313164720D+00 5.719916590D-03-3.049501665D-06 -3.214232410D-10 5.748813360D-13 0.000000000D+00 8.869480150D+03 1.567228812D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12849.253 5.362110860D+04-7.778244760D+02 7.599701530D+00-2.477967004D-04 5.640259650D-08 -6.637784160D-12 3.146145431D-16 0.000000000D+00 1.538311033D+04-1.069810575D+01 BrO2 STRUCTURE O-Br-O M.W. Chase JPCRD 25 (1996),1069 3 T02/97 BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 152000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11394.568 -2.997498539D+03 2.144995496D+02-1.808281442D+00 7.227223910D-02-4.136108320D-04 1.286636434D-06-1.571948369D-09 0.000000000D+00 1.622733076D+04 3.218087080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11394.568 3.398767870D+04-3.265786040D+02 3.843829580D+00 1.243528716D-02-1.946925783D-05 1.436838979D-08-4.122060830D-12 0.000000000D+00 1.870289939D+04 6.841259930D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11394.568 -2.304245111D+05 2.278722887D+01 6.945013450D+00 3.510091040D-05-1.021421206D-08 1.408646436D-12-7.454995170D-17 0.000000000D+00 1.540506294D+04-7.934637980D+00 BrO3 M.W.Chase JCPRD 25 (1996), 1069 3 T02/97 BR 1.00O 3.00 0.00 0.00 0.00 0 127.9022000 221000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 -4.275526930D+03 2.505983139D+02-1.005505479D+00 3.334634160D-02 4.127800660D-05 -5.120719770D-07 9.969880310D-10 0.000000000D+00 2.414635876D+04 3.159039682D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 8.666261670D+04-1.212634951D+03 8.066583160D+00 1.273294099D-02-2.214256298D-05 1.709728393D-08-5.028899350D-12 0.000000000D+00 3.097315688D+04-1.827506724D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 -3.764729240D+05-3.678481210D+00 9.953478630D+00 3.561372650D-05-1.105848863D-08 1.575994834D-12-8.505518360D-17 0.000000000D+00 2.251161003D+04-2.425894994D+01 TBr Tritium Bromide (g) HF298=-9.63+/-2.kcal REF=Burcat G3B3 2 T 9/10 T 1.00BR 1.00 0.00 0.00 0.00 0 82.9200000 -40291.920 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 -1.393571679D+05 2.008643038D+03-7.441312060D+00 2.816715207D-02-3.554739090D-05 2.356808601D-08-6.395460840D-12 0.000000000D+00-1.552063194D+04 6.633306250D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 -6.974204450D+04-4.314632930D+02 4.716220130D+00 5.455931600D-06-1.349761112D-09 1.367973602D-12-1.287993337D-16 0.000000000D+00-3.908110830D+03-3.408078210D+00 Br2O STRUCTURE BR-BR-O M.W. Chase JPCRD 25 (1996), 1069 3 T06/02 BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 168000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13137.428 8.549739260D+02 4.496435650D-01 1.648062286D+00 6.467022000D-02-4.396327850D-04 1.490118944D-06-1.961152508D-09 0.000000000D+00 1.869718495D+04 1.916775156D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13137.428 1.579902471D+04-2.394635668D+02 5.867823070D+00 5.119785690D-03-8.327646160D-06 6.262559970D-09-1.817272950D-12 0.000000000D+00 1.970809612D+04 2.254554647D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13137.428 -1.167332837D+05 1.271057413D+01 6.972971070D+00 1.686798765D-05-4.863491470D-09 6.674481610D-13-3.521782090D-17 0.000000000D+00 1.770768211D+04-2.619114847D+00 Br2O STRUCTURE BR-O-BR M.W. Chase JPCRD 25 (1996), 1069 3 T02/97 BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 107600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12398.990 4.136131520D+03-2.500342959D+02 9.345589120D+00-5.131304290D-02 3.296542530D-04 -8.827512500D-07 8.650058040D-10 0.000000000D+00 1.229682143D+04-1.235262628D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12398.990 6.359162320D+04-1.055317204D+03 9.863534040D+00-4.341250740D-03 3.716540700D-06 -1.654146481D-09 2.905227712D-13 0.000000000D+00 1.638978865D+04-2.325939411D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12398.990 -1.026317943D+05-2.547315372D+01 7.016083710D+00-5.417181360D-06 1.006352911D-09 -9.701924380D-14 3.781809000D-18 0.000000000D+00 1.067229099D+04-5.599958190D+00 C(cr) Diamond HF298=0.442 kcal Gurvich's Thermel table 1992 2 T 9/10 C 1.00 0.00 0.00 0.00 0.00 0 12.0107000 1849.328 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 7.107094910D+03-4.103209230D+02 1.519795667D+00 1.382729681D-03 1.710207259D-06 -2.197754617D-09 6.497515940D-13 0.000000000D+00 2.058444014D+03-1.018125455D+01 1000.000 2500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 1.637556230D+05-8.511991790D+02 1.287261058D+00 3.771914690D-03-2.019933943D-06 2.891180610D-10 2.059943879D-14 0.000000000D+00 5.046006410D+03-1.013330030D+01 CBr BROMOMETHYLYDENE B97-1/Aug-VTZ calc JPC A 108,(2004),7752 HF298=500.1 kJ 3 T 2/04 C 1.00BR 1.00 0.00 0.00 0.00 0 91.9147000 495845.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 4.347889670D+02-2.547093992D+01 4.034095090D+00-4.359293230D-03 2.491791199D-06 1.194808500D-07-2.821847711D-10 0.000000000D+00 5.864701480D+04 5.386521830D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 3.056720785D+04-3.586134890D+02 4.346264730D+00 2.469993992D-03-4.765184200D-06 3.859460890D-09-1.168948267D-12 0.000000000D+00 6.041136760D+04 1.418689926D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 -8.871648850D+04 1.690794392D+01 4.473953200D+00 1.505862284D-05-4.198525410D-09 5.656250160D-13-2.950203197D-17 0.000000000D+00 5.794179780D+04 1.921040081D+00 CBrCl3 Bromotrichloromethane HF298=-42.070+/-0.819 kJ REF=ATcT A 3 T 4/07 C 1.00Br 1.00CL 3.00 0.00 0.00 0 106.3581000 -42070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 -5.284798860D+03 4.811241260D+02-1.224849944D+01 2.375910588D-01-1.316239555D-03 3.952429120D-06-4.847632590D-09 0.000000000D+00-8.637618170D+03 7.122786480D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 9.489147580D+04-1.676229472D+03 1.426169898D+01 4.358411310D-03-1.098944637D-05 9.588865930D-09-3.001412245D-12 0.000000000D+00 4.426332560D+02-4.964822890D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 -3.434168420D+05-7.709151340D+00 1.297045131D+01 2.401726056D-05-7.595818620D-09 1.092078159D-12-5.924039310D-17 0.000000000D+00-9.926904400D+03-3.799018470D+01 CBr2 DIBROMOMETHYLENE RADICAL B97-1/Aug-VTZ calc HF298=343.51 kJ 3 T 4/04 C 1.00BR 2.00 0.00 0.00 0.00 0 171.8187000 343506.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 3.182805250D+03-1.715430383D+02 6.976543830D+00-1.832245948D-02 8.647908060D-05 -2.486036712D-08-2.942550800D-10 0.000000000D+00 4.045403760D+04-3.186165620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 6.857262130D+04-1.067675506D+03 9.460587480D+00-2.841505537D-03 1.370065573D-06 8.601247200D-11-2.100374464D-13 0.000000000D+00 4.492071300D+04-2.158885903D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 -4.915090490D+05-2.723249278D+02 9.522335700D+00-3.099056032D-03 1.436382031D-06 -2.438909298D-10 1.408286668D-14 0.000000000D+00 3.894911750D+04-2.122176089D+01 CBr3 TRIBROMOMETHYL Radical B97-1/Aug-VTZ calc. Martin et al JPC A 108,(2004) 3 T10/06 C 1.00BR 3.00 0.00 0.00 0.00 0 251.7227000 232212.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 3.382097750D+01 8.133013660D+01-1.545504185D+00 1.193596069D-01-7.326029590D-04 2.356669206D-06-3.008524500D-09 0.000000000D+00 2.584529691D+04 3.100753142D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 4.764848120D+04-7.905281050D+02 9.365091720D+00 6.305295330D-03-1.161027825D-05 9.199414430D-09-2.748114070D-12 0.000000000D+00 2.960569000D+04-1.731575871D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 -2.257244049D+05 1.504484971D+01 9.959717310D+00 2.614886930D-05-7.661252660D-09 1.060439198D-12-5.624873130D-17 0.000000000D+00 2.419500185D+04-1.789745873D+01 CBr4 TetraBromoMethane B97-1/Aug-VTZ calc HF298=28.49 kcal 3 T04/04 C 1.00BR 4.00 0.00 0.00 0.00 0 331.6267000 83889.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 7.506281060D+03-3.761266410D+02 7.525902890D+00 6.701660900D-02-5.435701700D-04 2.199344498D-06-3.310092710D-09 0.000000000D+00 9.032557190D+03-9.802489130D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 9.247859210D+04-1.588238146D+03 1.568045623D+01-8.064876960D-04-3.182747550D-06 3.961340000D-09-1.415136523D-12 0.000000000D+00 1.483048622D+04-5.071854940D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 -2.491232744D+05 2.231809131D+00 1.297557062D+01 1.764384919D-05-5.376689080D-09 7.593499390D-13-4.076752490D-17 0.000000000D+00 5.443129350D+03-3.206058990D+01 COFCL Carbonic Chloride Fluoride Gurvich,1991 HF298=-412.877 kJ Burcat G3B3 3 T01/09 C 1.00O 1.00F 1.00CL 1.00 0.00 0 82.4612032 -412546.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 1.712651918D+03-1.423465333D+02 8.672058710D+00-7.507750860D-02 5.843423010D-04 -1.840696007D-06 2.233043180D-09 0.000000000D+00-5.061960020D+04-8.279074470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 6.801492060D+04-9.517287010D+02 6.904313380D+00 8.511121350D-03-9.523885490D-06 5.423603300D-09-1.291800464D-12 0.000000000D+00-4.632975610D+04-1.100078507D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 -5.673392340D+04-1.575708564D+03 1.112494829D+01-4.375804770D-04 9.498485020D-08 -1.076721347D-11 4.953129120D-16 0.000000000D+00-4.399664530D+04-3.521460290D+01 CCl2 IUPAC Task Force on Selected Radicals Ruscic et al JPCRD 3 IU8/03 C 1.00CL 2.00 0.00 0.00 0.00 0 82.91670 231700.000 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 -0.132366683D+04 0.906853688D+02 0.177702719D+01 0.222300745D-01-0.753693684D-04 0.173395692D-06 0.206899663D-10 0.000000000D+00 0.261616231D+05 0.174009676D+02 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 0.926804851D+05-0.404584520D+03-0.257003990D+01 0.538280876D-01-0.101752145D-03 0.838081973D-07-0.257343087D-10 0.000000000D+00 0.296023543D+05 0.335973337D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 -0.728179353D+06 0.248061757D+04 0.466992385D+01 0.107875078D-02-0.264362652D-06 0.327478007D-10-0.161103758D-14 0.000000000D+00 0.995399111D+04 0.955762899D+01 CCL3O* HF298=-4.4 kcal REF=NIST 2001 Calcd from Bozzelli JPC 105,(2001),4504 3 T 9/10 C 1.00CL 3.00O 1.00 0.00 0.00 0 134.3682000 -18409.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 -2.976454293D+03 2.668098753D+02-4.962862250D+00 1.220993058D-01-3.976428480D-04 6.345151600D-07-3.595388630D-10 0.000000000D+00-5.260247560D+03 4.553058680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 9.642405530D+04-2.102645061D+03 1.909766016D+01-1.021959625D-02 1.004225107D-05 -5.369136260D-09 1.205099822D-12 0.000000000D+00 4.770858620D+03-7.268232630D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 -2.057794272D+05-9.231916550D+01 1.307195694D+01-2.982953962D-05 6.788696440D-09 -7.976873550D-13 3.773026870D-17 0.000000000D+00-6.243282410D+03-3.585923510D+01 CD Radical REF=Kalemos JCP,111,(1999),9536 HF0=596.251 kJ ATcT for CH 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 599708.351 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.542069050D+02 9.326469980D-01 3.464552030D+00 5.486184410D-04-3.965236360D-06 1.506571667D-08-2.276194258D-11 0.000000000D+00 7.108140500D+04 3.399655690D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.654741569D+04-3.155327483D+02 5.868599300D+00-8.619127120D-03 1.535630461D-05 -1.148804130D-08 3.217450270D-12 0.000000000D+00 7.250008530D+04-9.207625000D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.638960210D+06-5.553798780D+03 1.023033962D+01-3.115173725D-03 9.799865070D-07 -1.541984981D-10 1.008513126D-14 0.000000000D+00 1.057935593D+05-4.505642000D+01 CD excited 4sigma- REF=Kalemos JCP,111,(1999),9536 HF0=588.8 kJ ATcT for CH 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 670476.654 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 4.165967620D+00-9.487586320D-02 3.502216500D+00-7.789157270D-06 1.900455889D-07 -6.914139070D-10 1.048930155D-12 0.000000000D+00 7.959517450D+04 2.881166053D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 1.877991541D+04-3.481937000D+02 6.026906260D+00-8.921463420D-03 1.547125934D-05 -1.137226860D-08 3.138782294D-12 0.000000000D+00 8.117011550D+04-1.049648189D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 4.766852310D+05-1.943007723D+03 5.809142580D+00-4.218059410D-04 1.038339762D-07 -1.157209268D-11 5.260781710D-16 0.000000000D+00 9.152249300D+04-1.417636461D+01 CDH3 Deutheromethane HF298=-78.45 kJ REF=Burcat 1980. 3 T10/09 C 1.00D 1.00H 3.00 0.00 0.00 0 17.0486220 -78450.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 -4.801335440D+02 3.179649790D+01 3.170833960D+00 1.076948028D-02-7.177986570D-05 2.196971376D-07-1.948343258D-10 0.000000000D+00-1.075103264D+04 4.520588530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 -1.593009836D+05 2.647749867D+03-1.212498784D+01 4.170852030D-02-3.988510920D-05 2.218072616D-08-5.391057000D-12 0.000000000D+00-2.298307499D+04 9.028244300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 2.981754689D+06-1.217571139D+04 2.012822074D+01-2.365520573D-03 4.520928740D-07 -4.625283960D-11 1.957817359D-15 0.000000000D+00 6.337104300D+04-1.158015831D+02 CDO Formyl-D Radical IUPAC Task Group on Selected Radicals Marenich and Boggs 3 IU 5/0 C 1.00D 1.00O 1.00 0.00 0.00 0 30.0242020 40944.897 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 2.479400276D+02-1.170047395D+01 4.164187000D+00 3.430980230D-05-1.672666367D-05 1.152192845D-07-1.752807890D-10 0.000000000D+00 3.751876490D+03 3.793935660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 2.701955619D+03-9.925857940D+00 3.820557530D+00 1.026289982D-05 7.714893230D-06 -7.748620050D-09 2.404425215D-12 0.000000000D+00 3.796588740D+03 5.426960500D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 3.563059180D+06-1.254008702D+04 2.037267476D+01-7.087715660D-03 2.173464451D-06 -3.022253038D-10 1.512452601D-14 0.000000000D+00 8.137250930D+04-1.116771107D+02 CD2 Deutheromethylene HF298=382.59 kJ Burcat 1980 3 T10/09 C 1.00D 2.00 0.00 0.00 0.00 0 16.0389040 382590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 2.914728265D+02-1.590315937D+01 4.289246080D+00-1.415158586D-03-1.334095281D-05 1.443957148D-07-2.694724225D-10 0.000000000D+00 4.484973920D+04 3.516215560D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 7.414566020D+04-1.121271912D+03 1.018761265D+01-1.626178547D-02 2.714490772D-05 -1.898276527D-08 4.928394650D-12 0.000000000D+00 5.013269120D+04-3.301793910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 1.084484246D+06-5.122563470D+03 1.154707657D+01-1.971059495D-03 4.898211580D-07 -6.157232460D-11 3.051348169D-15 0.000000000D+00 7.541794510D+04-5.194381660D+01 CD2O Deutheroformaldehyde HF298=-27.46 kcal Chao, Wilhoit Hall Thermochim Acta 3 T10/09 C 1.00D 2.00O 1.00 0.00 0.00 0 32.0383040 -114892.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 -6.297679690D+02 4.496726280D+01 2.715795182D+00 1.861908850D-02-1.421116026D-04 5.201496610D-07-6.296812010D-10 0.000000000D+00-1.518880262D+04 9.159642040D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 -4.496726110D+04 9.676831740D+02-3.341600480D+00 2.174362660D-02-1.619868007D-05 5.710056790D-09-7.151091350D-13 0.000000000D+00-1.932058924D+04 4.329009400D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 6.506950250D+05-4.898190670D+03 1.343622603D+01-1.322007099D-03 2.849692340D-07 -3.215783540D-11 1.474931802D-15 0.000000000D+00 1.244777150D+04-6.156633380D+01 CD3 Methyl-D3 HF298=138.69 kJ Burcat 1980 3 T11/09 C 1.00D 3.00 0.00 0.00 0.00 0 18.0530060 138690.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 6.672508620D+02-6.134708060D+01 6.173926850D+00-3.718460780D-02 3.093689306D-04 -1.099587434D-06 1.544611679D-09 0.000000000D+00 1.556665916D+04-6.439858960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 3.939212970D+04-5.097397640D+02 5.863213990D+00-2.865771846D-04 7.562441740D-06 -6.332264650D-09 1.590667260D-12 0.000000000D+00 1.792646084D+04-1.019312111D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 1.308576098D+06-6.298884350D+03 1.416103038D+01-1.528151224D-03 3.179291820D-07 -3.493894970D-11 1.572411356D-15 0.000000000D+00 5.266693460D+04-6.950496320D+01 CD3NO2 NitroMethane D3 Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00D 3.00N 1.00O 2.00 0.00 0 64.0585460 -61789.385 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 1.340599725D+03-1.062123895D+02 8.323368860D+00-6.066330650D-02 4.472476130D-04 -1.286000757D-06 1.576565319D-09 0.000000000D+00-8.748976280D+03-7.293157620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 -1.343462738D+04 9.067797170D+02-7.358242850D+00 5.580753390D-02-6.153687760D-05 3.655466090D-08-9.184647970D-12 0.000000000D+00-1.245387608D+04 6.466227550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 7.707229420D+05-7.771435040D+03 2.378336714D+01-1.980271626D-03 4.174658380D-07 -4.614662240D-11 2.068797453D-15 0.000000000D+00 3.269096880D+04-1.220282575D+02 CD4 Methane-D4 Anharmonic HF298=-89.01 kJ Burcat 1980 from Gurvich's CH4 3 T11/09 C 1.00D 4.00 0.00 0.00 0.00 0 20.0671080 -89010.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 -5.750294670D+02 4.158388450D+01 2.803135821D+00 1.730055951D-02-1.286764614D-04 4.341241730D-07-3.824994810D-10 0.000000000D+00-1.208147578D+04 5.613030190D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 -3.974009420D+04 1.162371596D+03-6.288389560D+00 3.384695040D-02-3.156562879D-05 1.764742235D-08-4.489503280D-12 0.000000000D+00-1.684477700D+04 5.460509810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 1.492108617D+06-8.616961450D+03 1.867281643D+01-1.721680888D-03 4.902039880D-07 -4.511640620D-11 2.112337227D-15 0.000000000D+00 3.790295480D+04-1.025188891D+02 CD3OD Deuterated methyl alcohol Shimanouchi + Chem3D . 3 T06/02 C 1.00D 4.00O 1.00 0.00 0.00 0 36.0665080 -217669.670 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 9.261040250D+02-4.646807970D+01 4.732702160D+00 9.563725170D-03-1.348459777D-04 6.298973990D-07-7.531531860D-10 0.000000000D+00-2.743736410D+04 1.958698558D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 -3.650161190D+04 1.437381347D+03-1.010143481D+01 5.475784990D-02-6.400584420D-05 4.127647520D-08-1.120328572D-11 0.000000000D+00-3.342440640D+04 7.832331300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 1.355697006D+06-8.682196460D+03 2.108843045D+01-2.002655361D-03 4.072409220D-07 -4.380798540D-11 1.931549936D-15 0.000000000D+00 2.167974558D+04-1.110260358D+02 CF- Fluoromethylidene Cation ATcT A HF298=208.94+/-3.67 kJ 3 T 7/10 C 1.00F 1.00E 1.00 0.00 0.00 0 31.0096518 208940.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.334 4.340782460D+01 3.981319930D-01 3.371992630D+00 3.845172100D-03-4.614043460D-05 2.380755459D-07-3.716722250D-10 0.000000000D+00 2.406311648D+04 4.367554210D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.334 1.752071762D+04-1.154215030D+02 2.790762525D+00 6.491145050D-03-9.907952430D-06 7.269684330D-09-2.079382971D-12 0.000000000D+00 2.479952723D+04 6.300264880D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.334 -1.068778752D+05 1.052189456D+01 4.472541430D+00 9.465634590D-05-5.160843840D-09 7.124789760D-13-3.772452870D-17 0.000000000D+00 2.342205130D+04-1.905060923D+00 CF3- anion HF298=-649.21+/-2.45 kJ REF=ATcT A 2 T05/09 C 1.00F 3.00E 1.00 0.00 0.00 0 69.0064582 -649210.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 2.248208131D+05-2.833945584D+03 1.490880282D+01-4.128010050D-03 1.032811060D-06 6.845085260D-10-3.703096270D-13 0.000000000D+00-6.545272410D+04-6.026157650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 -3.083394938D+05-3.530451190D+02 1.026614305D+01-1.073307672D-04 2.387419967D-08 -2.751985929D-12 1.280667107D-16 0.000000000D+00-8.005697770D+04-2.935663210D+01 CF3I TrifluoroIodoMethane HF298=-588.89+/-1.96 kJ REF=ATcT A 3 T09/10 C 1.00F 3.00I 1.00 0.00 0.00 0 195.9103796 -588890.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -4.426623350D+03 3.575913480D+02-6.581133360D+00 1.341052142D-01-6.575273430D-04 1.876901249D-06-2.229442681D-09 0.000000000D+00-7.373267850D+04 5.271021060D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -2.431598419D+04 4.390787030D+02-4.706958950D-01 3.875527610D-02-5.151787750D-05 3.391869370D-08-8.924413170D-12 0.000000000D+00-7.459990530D+04 3.147020460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -4.535665140D+05-7.141793960D+02 1.349347996D+01-1.843820402D-04 3.838972550D-08 -4.181145490D-12 1.853656527D-16 0.000000000D+00-7.204670130D+04-4.412078840D+01 CF3O Methane Trifluoro Oxyl Radical Burcat G3B3 calc HF298=-150.74 kcal 3 T07/04 C 1.00F 3.00O 1.00 0.00 0.00 0 85.0053096 -630712.896 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 1.119833630D+03-6.530599200D+01 5.651142040D+00-2.832491252D-02 3.144027135D-04 -9.808183090D-07 1.126003736D-09 0.000000000D+00-7.727565560D+04 2.633298794D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 -1.931432878D+04 4.890061770D+02-2.294915524D+00 4.229118590D-02-5.423536410D-05 3.461268250D-08-8.867349980D-12 0.000000000D+00-7.948836450D+04 3.824584170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 -4.546314620D+05-1.126450653D+03 1.381215090D+01-3.161690868D-04 6.838910280D-08 -7.710769090D-12 3.525982860D-16 0.000000000D+00-7.478758330D+04-5.007226300D+01 CF3O2 CF3O-O* HF298=-152.316 kcal Burcat G3B3 V(3)=1217. cm-1 Melius 3 T05/07 C 1.00F 3.00O 2.00 0.00 0.00 0 101.0047096 -637290.144 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 1.187385983D+03-1.283845881D+02 8.633675200D+00-6.654885610D-02 6.524010490D-04 -2.218514873D-06 2.858372979D-09 0.000000000D+00-7.824304090D+04-6.529036650D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 2.940070564D+03 2.382747290D+02-1.549800593D+00 5.208792360D-02-7.162366190D-05 4.823930910D-08-1.290131616D-11 0.000000000D+00-7.930520290D+04 3.513842530D+01 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 -6.184624130D+05-7.048376540D+02 1.583149166D+01 4.804947840D-05-7.517559830D-08 1.336129938D-11-7.579330120D-16 0.000000000D+00-7.914629120D+04-5.706529430D+01 CH METHYLIDYNE IUPAC Task Group on Selected Radicals 2 IU3/03 C 1.00H 1.00 0.00 0.00 0.00 0 13.01864 595800.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 0.223590108D+05-0.342452257D+03 0.554012095D+01-0.581298373D-02 0.798678629D-05 -0.447225508D-08 0.959824993D-12 0.000000000D+00 0.722287398D+05-0.915816739D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 0.205925350D+07-0.539216675D+04 0.785217657D+01-0.794574549D-03 0.175907549D-06 -0.196956391D-10 0.499532673D-15 0.000000000D+00 0.106008917D+06-0.315178740D+02 CH excited 4sigma- REF=Kalemos JCP,111,(1999),9536 ATCT A+ 3 ATcT06 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667919.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 1.101395185D+02-6.709473770D+00 3.682549160D+00-2.516644726D-03 1.897049933D-05 -7.256612360D-08 1.111907056D-10 0.000000000D+00 7.930897530D+04 1.294793436D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 1.408371737D+04-2.142730421D+02 4.741141340D+00-3.324997840D-03 3.965178060D-06 -1.355484201D-09-6.437590910D-15 0.000000000D+00 8.030167600D+04-4.860751160D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 8.414998230D+05-2.569976554D+03 5.769261120D+00-2.803542935D-04 6.252516660D-08 -3.894089680D-12 1.492740064D-16 0.000000000D+00 9.581294330D+04-1.545024031D+01 CH A2Delta REF=Elke Goos DLR Stuttgart 3 EG 6/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667917.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 1.190305939D+02-7.977351130D+00 3.715281450D+00-2.932435398D-03 2.208779185D-05 -8.413493600D-08 1.284842885D-10 0.000000000D+00 7.931206870D+04 1.670672811D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 1.977493303D+04-3.119584653D+02 5.396938450D+00-5.466623350D-03 7.501960770D-06 -3.938215980D-09 7.018385740D-13 0.000000000D+00 8.075028390D+04-7.877677210D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 8.149401300D+05-2.631658558D+03 5.967570060D+00-3.235059420D-04 8.424589400D-08 -8.208229180D-12 3.315513180D-16 0.000000000D+00 9.605755040D+04-1.631046404D+01 CH excited B2Sigma- REF=Elke Goos DLR Stuttgart 3 EG 4/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 909011.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 -1.358761232D+02 9.747917750D+00 3.237321000D+00 3.643472660D-03-2.670263143D-05 1.009511221D-07-1.525335600D-10 0.000000000D+00 1.082514164D+05 2.541336724D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 -4.025860640D+03-1.840039187D+01 4.293389880D+00-5.004495570D-03 1.207869171D-05 -1.014251882D-08 3.099018270D-12 0.000000000D+00 1.082739109D+05-2.055453876D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 3.617881760D+05-1.632494540D+03 5.600655430D+00-2.213969141D-04 1.759978560D-07 1.664101970D-11 4.681791730D-16 0.000000000D+00 1.181381621D+05-1.396041234D+01 CH- anion HF298=471.085+/-0.729 kJ REF=ATcT A Calc by Burcat G3B3 3 T 9/10 C 1.00H 1.00E 1.00 0.00 0.00 0 13.0191886 471085.000 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 3.539257040D+00 1.090978216D-03 1.911065667D-05-1.117718758D-07 2.360732478D-10 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.550218010D+04 6.809247150D-01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 3.531877950D+00 2.407028603D-03-6.780797200D-07 2.715792833D-09-1.541052567D-12 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.549951720D+04 6.423313980D-01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 2.884421973D+00 4.002866790D-03-5.334262560D-07 8.695039840D-11-5.245806970D-15 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.565088550D+04 3.938963050D+00 CHBr Bromomethylene B97-1/Aug-VTZ calc. 3 T 2/04 C 1.00H 1.00BR 1.00 0.00 0.00 0 92.9226400 377857.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 7.514312050D+02-4.565677760D+01 5.029514100D+00-1.020666817D-02 3.639146840D-05 2.521223246D-08-1.093096214D-10 0.000000000D+00 4.434616700D+04 3.041016857D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 1.306380528D+04 2.487765755D+02-1.293417060D+00 2.736069244D-02-4.344382290D-05 3.316615100D-08-9.770108760D-12 0.000000000D+00 4.356430850D+04 3.219019170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 5.062968000D+05-2.225593644D+03 8.587600540D+00-7.925228960D-04 2.350710520D-07 -3.102429277D-11 1.507552267D-15 0.000000000D+00 5.713081480D+04-2.335662412D+01 CHFCLBr Gurvich,1991 NASA Tables have an error in S value. 3 A 6/05 C 1.00H 1.00F 1.00CL 1.00BR 1.00 0 147.3737432 -230000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 -3.078141310D+03 2.335868452D+02-2.609023984D+00 8.011133420D-02-3.474533760D-04 9.031280430D-07-9.515966360D-10 0.000000000D+00-3.005204611D+04 3.776710750D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 -3.643364060D+04 7.352736380D+02-2.640712617D+00 4.005560770D-02-5.230273010D-05 3.497384280D-08-9.412128680D-12 0.000000000D+00-3.256957370D+04 4.407283060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 4.720091240D+05-3.555772190D+03 1.497194298D+01-6.154912170D-04 1.101433324D-07 -1.052927096D-11 4.163481030D-16 0.000000000D+00-1.030411643D+04-5.785492520D+01 CHBr2 DIBROMOMETHYL RADICAL B97-1/Aug-VTZ calc 3 T 2/04 C 1.00H 1.00BR 2.00 0.00 0.00 0 172.8266400 198488.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 2.385803135D+03-1.377087092D+02 6.676395640D+00-2.297118169D-02 1.902177549D-04 -5.343221160D-07 5.746529710D-10 0.000000000D+00 2.280253106D+04-5.870632070D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 3.914953500D+04-4.763585730D+02 4.891198670D+00 1.503148083D-02-2.296902751D-05 1.742048468D-08-5.127670110D-12 0.000000000D+00 2.476251733D+04 3.061576009D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 6.511939100D+05-2.875836539D+03 1.131363791D+01-3.169768440D-04 3.924538460D-08 -2.015282986D-12 8.975187430D-18 0.000000000D+00 3.886202280D+04-3.502661690D+01 CHBr3 TRIBROMOETHANE BROMOFORM HF298 B97-1/Aug-VTZ calc. 3 T 2/04 C 1.00H 1.00BR 3.00 0.00 0.00 0 252.7306400 54266.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 6.580801720D+03-3.615139940D+02 9.782555940D+00-1.517859712D-02 3.513908160D-05 2.450155340D-07-6.938709800D-10 0.000000000D+00 5.892247080D+03-1.497342947D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 2.521132334D+04-2.323352456D+02 4.101757770D+00 2.512008588D-02-3.569968390D-05 2.555904520D-08-7.241411570D-12 0.000000000D+00 5.863897330D+03 9.671621560D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 5.118487220D+05-3.086762529D+03 1.459907206D+01-4.601182370D-04 7.479364090D-08 -6.385093100D-12 2.208926097D-16 0.000000000D+00 2.137921286D+04-5.104799790D+01 COHCL2 Radical *CCl2OH Hf298=-19.970+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 1.00H 1.00O 1.00CL 2.00 0.00 0 99.9234400 -83554.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 -4.100730480D+03 2.284279686D+02 1.214341236D-01 5.605275290D-03 3.570329040D-04 -1.759300868D-06 2.671825049D-09 0.000000000D+00-1.257371319D+04 3.044872304D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 2.693186149D+04-7.264984820D+02 7.897398660D+00 1.191670618D-02-1.596553952D-05 1.068646355D-08-2.796308385D-12 0.000000000D+00-8.582625000D+03-1.258996474D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 6.448977290D+05-2.893833895D+03 1.335069606D+01-3.446046490D-05-3.498735690D-08 7.286404130D-12-4.446302050D-16 0.000000000D+00 4.329486910D+03-4.527171080D+01 CHCL3 Chloroform HF298=-103.259+/-0.77 kJ ATcT A Vib=Shimanouchi 3 T 5/09 C 1.00H 1.00CL 3.00 0.00 0.00 0 119.3767400 -103259.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 -5.684253820D+03 4.307290770D+02-8.257794810D+00 1.561049595D-01-8.501020650D-04 2.572499579D-06-3.136013219D-09 0.000000000D+00-1.547029576D+04 5.873051050D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 1.042601184D+04 3.200854550D+01 1.153355127D+00 3.260473420D-02-4.497905750D-05 3.139553324D-08-8.729967630D-12 0.000000000D+00-1.402012120D+04 2.119797609D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 4.523152650D+05-3.269086980D+03 1.474207764D+01-5.184716150D-04 8.778562670D-08 -7.878002170D-12 2.900651426D-16 0.000000000D+00 3.280328720D+03-5.687472090D+01 CCl3OH TriChloroMethanol Bozzelli JPC 105 (2001), 4504 B3LYP/6-31G*scaled 0.9806 3 T12/01 C 1.00CL 3.00O 1.00H 1.00 0.00 0 135.3761400 -275976.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 -6.993082140D+03 4.753930400D+02-7.867576780D+00 1.188917071D-01-2.498623030D-04 -1.144350197D-07 8.929688680D-10 0.000000000D+00-3.683778140D+04 6.024377830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 2.382235792D+04-7.875438460D+02 9.256461720D+00 1.801009742D-02-2.548040111D-05 1.779508323D-08-4.865525640D-12 0.000000000D+00-3.199322160D+04-2.071909966D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 5.641007770D+05-3.012085120D+03 1.653325051D+01-1.241672602D-04-1.352505034D-08 4.745902860D-12-3.256057370D-16 0.000000000D+00-1.931042730D+04-6.282513880D+01 CHD2NO2 Nitromethane D2 Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00H 1.00D 2.00O 2.00N 1.00 0 63.0523840 -57716.356 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 1.609048734D+03-1.211643330D+02 8.431736150D+00-5.920478800D-02 4.203125740D-04 -1.165426995D-06 1.354292542D-09 0.000000000D+00-8.170857810D+03-7.032763790D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 -7.528646850D+04 1.753843762D+03-1.132899910D+01 6.289527190D-02-6.916667780D-05 4.086301090D-08-1.013198071D-11 0.000000000D+00-1.606949232D+04 8.877829900D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 1.293957455D+06-9.111404110D+03 2.433592688D+01-2.091682784D-03 4.263218870D-07 -4.596403410D-11 2.027170359D-15 0.000000000D+00 4.218555190D+04-1.264736298D+02 CHF3 (Fluoroform) HFC-23 Zachariah et al JPC 100,(1996),8737-8747 3 T 9/99 C 1.00H 1.00F 3.00 0.00 0.00 0 70.0138496 -693288.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 2.781427219D+03-2.074532012D+02 1.009808924D+01-8.806661390D-02 6.270927690D-04 -1.923551051D-06 2.344530683D-09 0.000000000D+00-8.412581620D+04-1.624699281D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 -1.103628694D+05 2.073514977D+03-1.204129301D+01 5.980585600D-02-7.277909800D-05 4.562034710D-08-1.162038288D-11 0.000000000D+00-9.407695380D+04 9.115929790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 4.790004360D+05-4.432805500D+03 1.563268669D+01-8.839799960D-04 1.704968517D-07 -1.756449915D-11 7.473254250D-16 0.000000000D+00-6.110386240D+04-6.969502710D+01 CHI2 DiIodoMethyl Radical HF298=290.4 kJ Marshall et al JPC A 109,(2005),6371 3 T 8/08 C 1.00I 2.00H 1.00 0.00 0.00 0 266.8275800 290400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 1.300004992D+03-7.394506330D+01 4.967169750D+00 7.713937900D-03 8.064688980D-06 -3.305195180D-08 2.406666020D-11 0.000000000D+00 3.351258250D+04 4.313086670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 2.829736768D+04-4.039833140D+02 5.876109660D+00 1.158648326D-02-1.790142802D-05 1.390380051D-08-4.179049910D-12 0.000000000D+00 3.518924620D+04-2.184593456D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 6.763835620D+05-2.827144713D+03 1.137763698D+01-3.663733580D-04 5.354102890D-08 -3.920071010D-12 1.061236778D-16 0.000000000D+00 4.970694860D+04-3.572042620D+01 HCN+ Hydrocyanide ion. Hf298=:ATcT A 2005 Vib=Jacox,1998 p145. and G3B3 3 T 1/09 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1448748.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 5.527991470D+04-8.476939180D+02 7.460596600D+00-4.458575740D-03 8.147591220D-06 -5.551372320D-09 1.386905210D-12 0.000000000D+00 1.771706940D+05-1.877885469D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 9.961980900D+05-3.942676580D+03 9.740653770D+00-7.233354450D-04 1.348183170D-07 -1.348677385D-11 5.596217590D-16 0.000000000D+00 1.969070397D+05-3.838168450D+01 HNC+ Hydrogen Isocyanic ion. Hf298=ATcT A 2005 Jacox,1994 p464. 2 T 1/09 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1353400.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 9.226960480D+04-1.483972570D+03 1.127459622D+01-1.386057983D-02 1.878673511D-05 -1.150311308D-08 2.733366743D-12 0.000000000D+00 1.686502297D+05-4.019535690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 1.555511436D+06-5.194670960D+03 1.050595753D+01-9.816209580D-04 1.630415407D-07 -8.869838820D-12-4.656249720D-17 0.000000000D+00 1.939562469D+05-4.458003960D+01 HOCN Cyanic Acid Trans Melius,Jacox Webbook,Schuurman et al JCP,120,2004 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 -15455.889 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 1.961914662D+03-1.613686633D+02 9.227070990D+00-8.318478400D-02 6.545004010D-04 -2.235770036D-06 2.940614903D-09 0.000000000D+00-2.724934006D+03-1.438754951D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 -5.532393740D+03 1.264120910D+02 1.878065519D+00 1.541181271D-02-1.777986514D-05 1.165773522D-08-3.179761150D-12 0.000000000D+00-3.707111030D+03 1.480570184D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 1.205667490D+06-4.876842550D+03 1.229576830D+01-5.951316410D-04 8.542749480D-08 -6.189772820D-12 1.675264541D-16 0.000000000D+00 2.597601489D+04-5.138760340D+01 HCNO Fulminic acid Melius C17B; Shuurman et al JCP 120,2004,11586 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 167702.591 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 5.954942020D+03-4.187405510D+02 1.506575432D+01-1.568997402D-01 1.056041329D-03 -3.120082020D-06 3.545056030D-09 0.000000000D+00 2.022790498D+04-3.971800670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 1.164694391D+05-1.778297691D+03 1.122771253D+01-3.499457980D-03 3.867834190D-06 -1.057904079D-09-1.592961144D-13 0.000000000D+00 2.746852550D+04-4.133509580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 1.171114304D+06-4.883024740D+03 1.307728743D+01-7.684185120D-04 1.317316806D-07 -1.208947616D-11 4.596084900D-16 0.000000000D+00 4.770673310D+04-5.794044320D+01 HONC Melius C27; Schuurman et al JCP 120,2004,11586 HF0=56.34+/-2 kcal 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 234164.357 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 -5.214816480D+03 3.888663820D+02-6.971917160D+00 1.400626138D-01-7.718480190D-04 2.188172439D-06-2.495095853D-09 0.000000000D+00 2.544911695D+04 4.899032910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 -4.140280250D+04 5.401604210D+02 1.668130216D+00 1.293228262D-02-1.189730838D-05 6.491083230D-09-1.551640891D-12 0.000000000D+00 2.396772082D+04 1.856418772D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 1.276922819D+06-4.953104950D+03 1.235418185D+01-6.222012990D-04 9.238899160D-08 -7.097164570D-12 2.141612786D-16 0.000000000D+00 5.664097790D+04-5.074881280D+01 HNCN Cyanamide Radical HN*-CN HF298=75.487+/-2 kcal Burcat G3B3 3 T03/10 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 315837.608 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 1.099236386D+03-1.099297196D+02 8.112428760D+00-7.289213550D-02 6.197132250D-04 -2.210508194D-06 2.993307185D-09 0.000000000D+00 3.693247330D+04-8.990124530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 -2.598951387D+04 3.906133960D+02 7.724456860D-01 1.742656930D-02-1.843229916D-05 1.074903090D-08-2.625025396D-12 0.000000000D+00 3.481157390D+04 2.203773128D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 1.013493312D+06-4.450596200D+03 1.222784433D+01-6.285420960D-04 1.015775084D-07 -8.741044490D-12 3.094099414D-16 0.000000000D+00 6.285152210D+04-4.969706400D+01 CHN2 cyc(-CH-N=N-) diazirinyl radical Burcat G3B3 calc. 3 T01/07 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 556179.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 4.857392900D+02-2.887415590D+01 4.610677500D+00-4.859863110D-03-1.420680792D-06 1.679358710D-07-3.043112121D-10 0.000000000D+00 6.572483050D+04 3.382933590D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 -5.608806820D+04 1.310507365D+03-7.205803050D+00 4.070052980D-02-5.069921390D-05 3.293700170D-08-8.703821400D-12 0.000000000D+00 5.996407140D+04 6.409537880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 6.726578500D+05-4.032963540D+03 1.222273561D+01-6.916430000D-04 1.236961359D-07 -1.184008131D-11 4.694526290D-16 0.000000000D+00 8.842713670D+04-5.030371730D+01 CH(NO2)3 TriNitroMethane HF298=-3.2 kcal REF=Carpenter et al JCED 15,1970,535 3 T09/10 C 1.00H 1.00N 3.00O 6.00 0.00 0 151.0352600 -13388.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 2.148977285D+03-9.137927450D+01 7.352261830D+00-2.545027315D-02 5.963399140D-04 -2.269425478D-06 3.095196473D-09 0.000000000D+00-4.369672900D+03 5.281888230D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 2.617116609D+04-2.098184914D+02 1.763326869D+00 7.111266390D-02-8.750729710D-05 5.520116070D-08-1.426336990D-11 0.000000000D+00-3.342757810D+03 2.401105707D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 7.354839760D+05-9.097569690D+03 3.780481590D+01-4.125314000D-03 9.017229770D-07 -1.008560704D-10 4.554129220D-15 0.000000000D+00 4.184071120D+04-1.875873313D+02 CHO Formyl Radical IUPAC Task Group on Selected Radicals Marenich and Boggs 3 T05/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 42300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 1.909054361D+02-6.505083940D+00 4.007960170D+00 1.976299520D-03-2.595595158D-05 1.244398772D-07-1.867688014D-10 0.000000000D+00 3.911446940D+03 3.943182620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 -9.217964230D+02 2.491028603D+01 4.021945390D+00-2.474162328D-03 1.235893571D-05 -1.190013708D-08 3.838988660D-12 0.000000000D+00 3.765811090D+03 4.423377420D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 2.077147739D+06-8.433987270D+03 1.602453231D+01-5.394244960D-03 1.859525520D-06 -2.779868187D-10 1.457229515D-14 0.000000000D+00 5.509247840D+04-8.065557680D+01 HCO+ Formyl ion. HF298=933.908 kJ REF=ATcT A 2005 2 g 1/01 H 1.00C 1.00O 1.00E -1.00 0.00 0 29.0174914 833908.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.573433022D+05-1.867680927D+03 1.099230062D+01-1.211624702D-02 1.659073812D-05 -1.016580297D-08 2.391199744D-12 0.000000000D+00 1.085980898D+05-4.078231090D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.219050210D+06-4.714267950D+03 1.021189823D+01-8.854385260D-04 1.667373773D-07 -1.683240898D-11 7.039822370D-16 0.000000000D+00 1.279038448D+05-4.351139010D+01 HCO- Formyl anion. Hf298=5.958+/-0.54 KJ REF=ATcT A 2005 Sruct Burcat G3B3 2 T 5/09 H 1.00C 1.00O 1.00E 1.00 0.00 0 29.0185886 5958.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 -1.020427619D+05 1.686411975D+03-6.438814510D+00 2.835927819D-02-2.995214043D-05 1.628088977D-08-3.634276760D-12 0.000000000D+00-8.340751600D+03 6.123617650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 1.108499162D+04-1.608348336D+03 8.164682590D+00-4.570174600D-04 9.971624880D-08 -1.133456169D-11 5.219864680D-16 0.000000000D+00 7.665235590D+03-2.456699506D+01 COH Hydroxymethylidyne Marenich and Boggs J Phys Chem 107,(2003), 2343. 3 IU5/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 218100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 3.062880214D+02-1.793030382D+01 4.404994500D+00-4.527761360D-03 2.797354914D-05 -9.696426910D-08 1.700598213D-10 0.000000000D+00 2.508761419D+04 2.539192538D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 -8.779943920D+04 1.503614051D+03-5.681166170D+00 2.802324360D-02-3.470435850D-05 2.304561932D-08-6.241249840D-12 0.000000000D+00 1.808209311D+04 5.697912420D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 -8.260392390D+05 9.576632540D+02 4.745620470D+00 9.307377250D-04 8.317790510D-08 -3.542987150D-11 2.172782669D-15 0.000000000D+00 1.716034642D+04-1.300718689D-01 HCOO Formyloxyl Radical HF298=-129.7+/-12.6 kJ Kim et al JCP 103,(1995),7801 3 T05/06 H 1.00C 1.00O 2.00 0.00 0.00 0 45.0174400 -129700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11223.137 1.683995384D+02 7.292504620D+01-6.712401990D-01 9.690623420D-02-7.789975580D-04 2.907093484D-06-4.061767830D-09 0.000000000D+00-1.708965308D+04 2.272723522D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11223.137 -4.831553070D+04 9.315946950D+02-2.070779964D+00 1.950789548D-02-1.664787954D-05 8.079567050D-09-1.716756334D-12 0.000000000D+00-2.118687249D+04 4.016909770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11223.137 1.733255721D+06-6.776735080D+03 1.367651909D+01-5.954876480D-04-1.444970631D-08 1.320409002D-11-9.805841140D-16 0.000000000D+00 2.427530596D+04-6.138042270D+01 HCS Radical G3B3 HF298=67.512+/-2 kcal Burcat G3B3 3 T03/10 C 1.00H 1.00S 1.00 0.00 0.00 0 45.0846400 282470.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 -1.270675804D+02 1.077512361D+01 3.637891020D+00 6.096656000D-03-5.297332820D-05 2.130602770D-07-2.529891432D-10 0.000000000D+00 3.272403900D+04 6.859369700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 -2.899951780D+04 7.223108820D+02-2.239120526D+00 2.249269268D-02-3.048685842D-05 2.148161887D-08-6.047177000D-12 0.000000000D+00 2.965807931D+04 3.787757810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 7.175637340D+05-2.916139914D+03 8.418295920D+00-3.760836830D-04 5.469570420D-08 -3.970413250D-12 1.055966752D-16 0.000000000D+00 5.029656480D+04-2.575837406D+01 CH2 SINGLET Methylene Radical IUPAC Task Group for Selected Radicals 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 428800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 4.282865690D+01-3.126873888D+00 4.092782870D+00-1.439679385D-03 1.240790484D-05 -5.664925770D-08 1.078450834D-10 0.000000000D+00 5.038708520D+04-4.018844800D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 -1.712482601D+04 2.867463030D+02 2.333364882D+00 3.643294630D-03-1.845501486D-06 1.667755316D-09-7.494030720D-13 0.000000000D+00 4.903726330D+04 9.311239710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 1.946875268D+05-1.777640184D+03 6.502126510D+00 3.590503910D-04 6.760941970D-08 -2.891563718D-11 2.213737217D-15 0.000000000D+00 6.061885350D+04-1.873868416D+01 CH2 TRIPLET Methylene Radical IUPAC Task Group 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 2.154321755D+01-3.510041410D-01 3.975221970D+00 8.244726280D-04-8.765027650D-06 3.066006610D-08 9.455151350D-12 0.000000000D+00 4.584682040D+04 6.007177000D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 5.517152260D+03 1.055786940D+02 1.968502705D+00 9.674644480D-03-1.554343926D-05 1.353385097D-08-4.424619200D-12 0.000000000D+00 4.556320430D+04 1.024805253D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 1.682560056D+06-5.304297130D+03 9.491269230D+00-6.290210460D-04 8.478081770D-08 -5.356749730D-12 1.003464211D-16 0.000000000D+00 7.952986310D+04-4.039228720D+01 CH2 METHYLENE RADICAL Equilibrium Singlete & Triplete IUPAC Task Group 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 -4.206719340D+01 3.914041740D+00 3.861515610D+00 2.364451236D-03-1.992476440D-05 7.156606640D-08-4.954528020D-11 0.000000000D+00 4.583246630D+04 1.053464211D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 -2.212055969D+03 1.973115562D+02 1.700343754D+00 9.129725830D-03-1.208871611D-05 1.006390918D-08-3.323770130D-12 0.000000000D+00 4.509461030D+04 1.207964259D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 2.031444870D+06-7.101259870D+03 1.236674235D+01-1.977809678D-03 3.973637300D-07 -4.167461660D-11 1.785246047D-15 0.000000000D+00 9.013164000D+04-6.048133690D+01 CH2+ Methylene cation Hf298=1399.825+/-0.276 kJ ATcT A 2005 3 T06/09 C 1.00H 2.00E -1.00 0.00 0.00 0 14.0260314 1399825.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 1.051030799D+01 6.185544060D-01 3.941282920D+00 1.426575634D-03-1.440736083D-05 5.644774970D-08-3.241056170D-11 0.000000000D+00 1.671517572D+05 3.941595910D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 6.933292690D+03 8.692567910D+01 2.026626453D+00 9.758703010D-03-1.591266422D-05 1.384672975D-08-4.506743930D-12 0.000000000D+00 1.669646460D+05 9.522809410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 1.696970066D+06-5.257257590D+03 9.357926720D+00-5.531953750D-04 6.493538260D-08 -2.845450680D-12-2.371840248D-17 0.000000000D+00 2.006308251D+05-3.980624000D+01 CH2- Methylene anion Hf298=322.326+/-0.60 kJ ATcT A 2005. 3 T06/09 C 1.00H 2.00E 1.00 0.00 0.00 0 14.0271286 322326.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 -1.390213793D+01 7.791729570D-01 3.984887100D+00 9.606010720D-05 4.463491660D-07 -7.932863120D-09 2.572899516D-11 0.000000000D+00 3.756938750D+04 8.445402820D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 1.223441252D+02-6.374171690D+01 5.040950280D+00-6.250555270D-03 1.548123688D-05 -1.206778915D-08 3.317802560D-12 0.000000000D+00 3.779063580D+04-4.083102690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 1.307512380D+06-5.243155010D+03 1.039695400D+01-1.230150419D-03 2.532132654D-07 -2.757875676D-11 1.230486186D-15 0.000000000D+00 6.973920880D+04-4.619743740D+01 CH2ClBr ChloroBromoMethane Halon 1011 HF298=10.39 kcal REF=Burcat G3B3 3 tpis91 C 1.00H 2.00CL 1.00BR 1.00 0.00 0 129.3832800 -43471.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 3.244428380D+02 2.496903251D+01 1.924991447D+00 4.265989300D-02-3.081891371D-04 1.235285494D-06-1.779617793D-09 0.000000000D+00-6.725671950D+03 1.728425999D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 -3.054227870D+04 8.881253800D+02-4.834769060D+00 4.158692930D-02-5.341804870D-05 3.628294060D-08-9.982520600D-12 0.000000000D+00-1.039291565D+04 5.463822120D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 1.403972566D+06-6.544667870D+03 1.653818486D+01-1.076209555D-03 1.876323543D-07 -1.747032919D-11 6.726251980D-16 0.000000000D+00 3.155403526D+04-7.425181290D+01 CH2BrI BromoIodoMethane HF298=56.8 kJ Marshall JPC A 109,(2005),6371 3 T 8/08 H 2.00C 1.00BR 1.00I 1.00 0.00 0 220.8350500 56800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 4.805282240D+03-3.186326880D+02 1.152446569D+01-7.620556120D-02 4.651461700D-04 -1.225851987D-06 1.300164997D-09 0.000000000D+00 6.317727220D+03-1.935607865D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 -4.483321460D+03 4.211595410D+02-1.729003666D+00 3.526222090D-02-4.688410800D-05 3.282597100D-08-9.238541200D-12 0.000000000D+00 3.718713140D+03 3.956219780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 1.372340281D+06-6.190593820D+03 1.630837295D+01-9.919968520D-04 1.700317025D-07 -1.552352548D-11 5.845157040D-16 0.000000000D+00 4.153547840D+04-6.959439600D+01 CH2Br2 W2 Calc Martin et al JPC 2004 3 T09/04 C 1.00BR 2.00H 2.00 0.00 0.00 0 173.8345800 4937.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.626 4.063717490D+03-2.409344579D+02 8.815634200D+00-3.694192920D-02 1.760417355D-04 -2.226865651D-07-4.443409050D-11 0.000000000D+00-1.034381519D+02-1.044633843D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.626 -2.459107743D+04 7.613112250D+02-3.841345210D+00 3.991420890D-02-5.228346560D-05 3.589610500D-08-9.909132180D-12 0.000000000D+00-4.059430180D+03 4.975931150D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.626 1.471860550D+06-6.401765950D+03 1.620496153D+01-8.901556930D-04 1.391660318D-07 -1.134554873D-11 3.701229900D-16 0.000000000D+00 3.679443280D+04-7.104569770D+01 CH2N H2C=N* HF298=57.4 kcal Ching Len Yu and S.H. Bauer private communication 3 T10/09 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 240161.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 -4.196639310D+02 3.115804265D+01 3.071767353D+00 1.406413302D-02-1.121132301D-04 4.263803050D-07-5.241235030D-10 0.000000000D+00 2.756086417D+04 7.640404410D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 -4.976569820D+04 1.079598613D+03-4.435666470D+00 2.739618294D-02-3.069718919D-05 1.958942975D-08-5.275246900D-12 0.000000000D+00 2.290640951D+04 4.862505440D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 1.628924447D+06-6.879205550D+03 1.390059717D+01-1.254694310D-03 2.348440178D-07 -2.422238483D-11 1.099647475D-15 0.000000000D+00 6.908921210D+04-6.675316860D+01 CH2N H*C=NH Trans radical HF298=71.4 kcal Ching Len Yu S.H. Bauer priv. commu. 3 T10/09 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 298737.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 -4.247293380D+02 3.123879471D+01 3.079677218D+00 1.375337904D-02-1.076310292D-04 3.977251600D-07-4.571571670D-10 0.000000000D+00 3.460363390D+04 8.181135590D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 -7.106699470D+04 1.496605274D+03-7.496525980D+00 3.769510370D-02-4.656509360D-05 3.104045546D-08-8.455469920D-12 0.000000000D+00 2.807796655D+04 6.544970230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 1.519059287D+06-6.305252360D+03 1.319111275D+01-8.875498700D-04 1.374603560D-07 -1.124265410D-11 4.204638230D-16 0.000000000D+00 7.266933260D+04-6.099426780D+01 CH2N H*C=NH cis radical HF298=76.4 kcal Ching Len Yu S.H. Bauer priv. commu. 3 T10/09 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 319657.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 -3.784273420D+02 2.958715920D+01 3.072734259D+00 1.473759952D-02-1.225948896D-04 4.819461380D-07-5.952648660D-10 0.000000000D+00 3.711865980D+04 8.173757470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 -4.351046970D+04 1.115825847D+03-5.755136700D+00 3.484477430D-02-4.443068850D-05 3.046146297D-08-8.481754140D-12 0.000000000D+00 3.244579480D+04 5.522318930D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 1.470286385D+06-6.094861750D+03 1.305592071D+01-8.374891530D-04 1.267877720D-07 -1.003526391D-11 3.646071490D-16 0.000000000D+00 7.386829000D+04-5.973261930D+01 H2NC=O H2N-C*=O HF298=-3.225+/-2. kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 -13493.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 2.000138128D+03-9.931785040D+01 5.450959830D+00-6.061163970D-03 5.060230130D-05 -1.076193175D-08-1.897059612D-10 0.000000000D+00-2.748860178D+03 9.269328390D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 -4.473734320D+04 7.104856750D+02-8.808465140D-01 2.344064951D-02-2.269092919D-05 1.216176109D-08-2.704253616D-12 0.000000000D+00-6.422507640D+03 3.253498330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 1.962478441D+06-7.547244520D+03 1.622001428D+01-7.194472570D-04 7.935710020D-08 -2.965534008D-12-6.289376690D-17 0.000000000D+00 4.251652320D+04-7.669388560D+01 CH2NO H2C=N-O* HF298=36.944 kcal Burcat G3B3 3 T06/08 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 154573.696 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 7.073263550D+02-5.975034420D+01 5.964637320D+00-3.098802211D-02 2.281461646D-04 -6.189374500D-07 6.743065960D-10 0.000000000D+00 1.742328348D+04-4.373046170D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 -5.361797380D+04 1.082652925D+03-5.090892080D+00 3.578986590D-02-3.955885620D-05 2.391065529D-08-6.015938700D-12 0.000000000D+00 1.247467147D+04 5.372773910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 1.777951294D+06-7.838792210D+03 1.719514542D+01-1.273295860D-03 2.230185510D-07 -2.097764905D-11 8.196493340D-16 0.000000000D+00 6.369787550D+04-8.457916880D+01 CH2DNO2 Nitromethane D Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00H 2.00D 1.00O 2.00N 1.00 0 62.0462220 -52531.859 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 2.055919084D+03-1.520919188D+02 9.124981010D+00-6.681810440D-02 4.613404520D-04 -1.278995017D-06 1.444502145D-09 0.000000000D+00-7.421959330D+03-1.010433227D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 -1.247828956D+05 2.412619180D+03-1.430072036D+01 6.799837930D-02-7.483284230D-05 4.417352160D-08-1.087099957D-11 0.000000000D+00-1.866232424D+04 1.060644074D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 1.831981822D+06-1.039734018D+04 2.479383231D+01-2.153940270D-03 4.230335640D-07 -4.430458070D-11 1.912295466D-15 0.000000000D+00 5.155869420D+04-1.312773431D+02 CH2D2 Methane-D2 HF298=-81.75 kJ REF=Burcat 1979 3 T12/09 C 1.00D 2.00H 2.00 0.00 0.00 0 18.0547840 -81750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 -4.925974830D+02 3.337223240D+01 3.106495183D+00 1.194453262D-02-8.181670940D-05 2.534581781D-07-2.043661256D-10 0.000000000D+00-1.116077573D+04 5.666589340D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 -1.329573392D+05 2.351040164D+03-1.122193986D+01 4.151012140D-02-4.008756930D-05 2.235865222D-08-5.474391680D-12 0.000000000D+00-2.186003142D+04 8.530472410D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 2.429164481D+06-1.086171097D+04 1.959844309D+01-2.263648219D-03 4.454200630D-07 -4.673441670D-11 2.021550196D-15 0.000000000D+00 5.403411120D+04-1.099199953D+02 *CH2NO2 NitroMethylene Radical HF298=30.688 kcal Burcat G3B3 calc. 3 T08/07 C 1.00H 2.00N 1.00O 2.00 0.00 0 60.0321200 128398.592 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 3.110240524D+03-2.248401770D+02 1.090222421D+01-8.810628680D-02 5.863708730D-04 -1.595270879D-06 1.694128868D-09 0.000000000D+00 1.457428884D+04-1.718550599D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 -4.672883830D+04 1.110306701D+03-6.651192510D+00 5.027177340D-02-6.110786870D-05 3.897589550D-08-1.010692343D-11 0.000000000D+00 9.176166050D+03 6.346847830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 1.521906001D+06-7.417804500D+03 1.924425043D+01-1.060076425D-03 1.711108373D-07 -1.463654980D-11 5.123133820D-16 0.000000000D+00 5.672520740D+04-9.199235300D+01 CH2N2 H2N-CN Cyanamide HF298=134.553 kJ REF=Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 134553.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 1.481253654D+03-1.365199306D+02 8.867402450D+00-8.383397370D-02 6.972154220D-04 -2.392566517D-06 3.122626784D-09 0.000000000D+00 1.515565387D+04-1.282869257D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 -4.793708590D+03 5.022927850D+01 2.362304780D+00 1.644273863D-02-1.648800355D-05 1.011750460D-08-2.655670703D-12 0.000000000D+00 1.457246137D+04 1.155437006D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 2.273810595D+06-8.346889080D+03 1.664575046D+01-8.430235790D-04 9.929609510D-08 -4.627280880D-12-7.915888560D-18 0.000000000D+00 6.568604030D+04-8.266775280D+01 CH2N2 Carbodiimide H=C=NH HF298=35.009+/-2. kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 146477.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 2.925306926D+03-2.095361843D+02 9.899036450D+00-8.131996010D-02 5.492319080D-04 -1.573170958D-06 1.810680710D-09 0.000000000D+00 1.689455796D+04-1.813570437D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 4.731482020D+04-3.237712260D+02 1.234878884D+00 2.722123407D-02-3.774501170D-05 2.761917150D-08-7.999378350D-12 0.000000000D+00 1.832511792D+04 1.424344373D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 1.878948659D+06-7.131977540D+03 1.578028704D+01-4.992590080D-04 2.254610239D-08 4.323269070D-12-4.304998580D-16 0.000000000D+00 5.921574980D+04-7.608313900D+01 CH2N2 Diazomethane H2C=N=N HF298=64.155+/-2 kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 268424.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 1.009235582D+03-1.122186681D+02 8.493347720D+00-8.355329680D-02 7.322578920D-04 -2.609562057D-06 3.506222700D-09 0.000000000D+00 3.115667564D+04-1.107827825D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 -2.667997863D+04 3.563316430D+02 8.858552900D-01 1.990665741D-02-2.008893054D-05 1.217613156D-08-3.184944860D-12 0.000000000D+00 2.917016572D+04 1.999267419D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 2.143010839D+06-8.433848170D+03 1.742307131D+01-1.312214343D-03 2.241418173D-07 -2.051990949D-11 7.789853280D-16 0.000000000D+00 8.177348140D+04-8.761624640D+01 CH2N2 3H-diazirine cyc(-CH2-N=N-) Burcat G3B3 HF298=75.37 kcal 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 315364.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 -7.946664810D+02 5.795054900D+01 2.305387176D+00 2.519871052D-02-1.971335415D-04 7.347598830D-07-8.751812380D-10 0.000000000D+00 3.649394920D+04 1.212388974D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 -1.350569876D+05 2.745991497D+03-1.659363595D+01 6.644962380D-02-8.091385550D-05 5.200465470D-08-1.365114800D-11 0.000000000D+00 2.444337492D+04 1.149203301D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 1.589086089D+06-7.737403180D+03 1.707698291D+01-1.209966634D-03 2.058716316D-07 -1.869892476D-11 7.016447200D-16 0.000000000D+00 8.197897870D+04-8.626150590D+01 CH2N2 1H-diazirine cyc(-CH=N-NH-) Burcat G3B3 calc HF298=95.14 kcal 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 398061.576 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 9.948558960D+02-6.800363090D+01 5.791868150D+00-2.229820201D-02 1.249052395D-04 -2.254542040D-07 1.840920604D-10 0.000000000D+00 4.678797220D+04-8.720678690D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 -7.671583070D+04 1.694344225D+03-1.016517376D+01 5.170457400D-02-6.344705160D-05 4.125113410D-08-1.093073188D-11 0.000000000D+00 3.918136550D+04 7.984704560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 1.650780265D+06-7.473430830D+03 1.675040246D+01-1.050843446D-03 1.669603030D-07 -1.396308850D-11 4.735850660D-16 0.000000000D+00 9.062510320D+04-8.241255260D+01 CH2N2O H2C=N-N=O HF298=54.873 kcal Burcat G3B3 calc. 3 T05/08 C 1.00H 2.00N 2.00O 1.00 0.00 0 58.0394600 229588.632 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 7.111604790D+02-9.574113670D+01 7.794316400D+00-4.431545040D-02 3.456852000D-04 -1.001977750D-06 1.138985122D-09 0.000000000D+00 2.619748876D+04-7.162857660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 -4.438211280D+04 8.766582410D+02-2.976731922D+00 3.541837250D-02-3.566779040D-05 1.970665875D-08-4.600484400D-12 0.000000000D+00 2.206093211D+04 4.361714340D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 1.826167427D+06-8.782593450D+03 2.102884573D+01-1.638846008D-03 3.086139893D-07 -3.119441553D-11 1.307372721D-15 0.000000000D+00 7.720023020D+04-1.064336365D+02 CH2N2O2 H2C=N-NO2 HF298=30.897 kcal Burcat G3B3 calc 3 T05/08 C 1.00H 2.00N 2.00O 2.00 0.00 0 74.0388600 129273.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 3.417792160D+03-2.862142815D+02 1.277017188D+01-1.107480568D-01 8.017525180D-04 -2.370364891D-06 2.709424254D-09 0.000000000D+00 1.463230801D+04-2.547188529D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 -1.581800845D+04 4.007352660D+02-1.067846374D+00 3.772945890D-02-3.820874990D-05 2.086206453D-08-4.764831290D-12 0.000000000D+00 1.215161966D+04 3.285342000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 1.596120428D+06-8.600206720D+03 2.304472708D+01-1.288923381D-03 2.010027941D-07 -1.846007463D-11 7.530054600D-16 0.000000000D+00 6.280024370D+04-1.163230246D+02 CH2(NO2)2 DiNitroMethane HF298=-12.529 kcal REF=Burcat G3B3 calc 3 T08/07 C 1.00H 2.00N 2.00O 4.00 0.00 0 106.0376600 -52421.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 2.709133217D+03-1.573225300D+02 8.914913860D+00-5.005454950D-02 4.233038730D-04 -1.156912704D-06 1.230072503D-09 0.000000000D+00-7.866403520D+03-4.508261850D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 -1.332340985D+05 2.495057435D+03-1.470097659D+01 8.325040030D-02-9.163191380D-05 5.273350430D-08-1.252545988D-11 0.000000000D+00-1.957336153D+04 1.130878718D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 1.978374062D+06-1.234735476D+04 3.296374720D+01-3.820267730D-03 7.953194770D-07 -8.625241960D-11 3.811908860D-15 0.000000000D+00 6.082661510D+04-1.746236646D+02 CH2O Hydroxymethylene CH**-OH Biradical HF298=30.014+/-2 kcal Burcat G3B3 calc 3 T 9/09 C 1.00H 2.00O 1.00 0.00 0.00 0 30.0259800 125578.158 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 -4.789814200D+02 3.243617760D+01 3.128760036D+00 1.178067806D-02-8.318441350D-05 2.795580177D-07-3.081857968D-10 0.000000000D+00 1.378719488D+04 7.707284560D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 -1.364692223D+05 2.322781628D+03-1.068903996D+01 4.058044250D-02-4.449152570D-05 2.650449432D-08-6.567951280D-12 0.000000000D+00 3.138568145D+03 8.469057510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 1.603292284D+06-6.804808900D+03 1.366596821D+01-1.122032171D-03 1.984302154D-07 -1.886261933D-11 7.452552620D-16 0.000000000D+00 5.484616840D+04-6.524912940D+01 CH2=S HF298=27.474 kcal REF=Burcat G3B3 3 T11/08 C 1.00H 2.00S 1.00 0.00 0.00 0 46.0925800 114951.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 -3.959325960D+02 2.861202004D+01 3.176117980D+00 1.193510482D-02-8.921576950D-05 3.045518807D-07-2.804787422D-10 0.000000000D+00 1.250722166D+04 8.091172440D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 -8.031624830D+04 1.719094908D+03-9.304722310D+00 4.399487490D-02-5.643065050D-05 3.846712670D-08-1.063311637D-11 0.000000000D+00 5.007614700D+03 7.520600050D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 3.266776720D+06-1.184140334D+04 2.003300942D+01-4.810452040D-03 1.214672678D-06 -1.358301521D-10 5.517750620D-15 0.000000000D+00 8.540014740D+04-1.091481634D+02 CH3 METHYL RADICAL IUPAC Task Group on Selected Radicals 3 IU1/03 C 1.00H 3.00 0.00 0.00 0.00 0 15.03452 146700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 0.118053714D+04-0.803021345D+02 0.612539341D+01-0.272411169D-01 0.168957527D-03 -0.436387090D-06 0.428176848D-09 0.000000000D+00 0.166563130D+05-0.821195667D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 -0.318321530D+05 0.553269109D+03-0.456705168D-01 0.143269736D-01-0.153738893D-04 0.109219654D-07-0.326622436D-11 0.000000000D+00 0.138774782D+05 0.215922594D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 0.268335802D+07-0.913670211D+04 0.146793592D+02-0.134271770D-02 0.219685901D-06 -0.190704534D-10 0.678982878D-15 0.000000000D+00 0.735224540D+05-0.777538285D+02 CH3+ Methyl Carbonium Ion from B. Ruscic's ACTIVE TABLES generator. 3 A12/04 C 1.00H 3.00E -1.00 0.00 0.00 0 15.0339714 1101792.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 -3.926261550D+01 2.980118871D+00 3.918309440D+00 9.804304660D-04-4.469209380D-06 -3.164899970D-09 5.682763030D-11 0.000000000D+00 1.313042786D+05-2.364572060D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 -1.096212283D+05 1.771929293D+03-6.494275280D+00 2.678749965D-02-2.733825873D-05 1.666307139D-08-4.352146430D-12 0.000000000D+00 1.230072586D+05 5.788806850D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 2.752075802D+06-9.813865190D+03 1.542358895D+01-1.726893292D-03 3.263184180D-07 -3.466245960D-11 1.636427640D-15 0.000000000D+00 1.923222721D+05-8.451054990D+01 CH3- anion HF298=135.50+/-1.42 kJ REF=ATcT A 2 T01/07 C 1.00H 3.00E 1.00 0.00 0.00 0 15.0350686 135500.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 -3.711908060D+04 6.790383500D+02-5.825752480D-03 7.855489840D-03 9.983561740D-07 -3.461082310D-09 1.117583258D-12 0.000000000D+00 1.195350361D+04 2.301814035D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 2.287572597D+06-9.244377850D+03 1.575793075D+01-2.017757785D-03 4.042499660D-07 -4.306398900D-11 1.886795282D-15 0.000000000D+00 7.156626340D+04-8.532521680D+01 CH3Br MethylBromide W2 Calc Martin et al JPC A 2004 3 T09/04 C 1.00BR 1.00H 3.00 0.00 0.00 0 94.9385200 -36442.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 7.124005790D+02-4.648667140D+01 5.146920890D+00-1.284841989D-02 5.740089260D-05 -2.152286002D-08-8.103237320D-11 0.000000000D+00-5.506276260D+03 1.731821173D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 -9.402690700D+04 1.840000831D+03-9.864886040D+00 4.659450820D-02-5.552085960D-05 3.623088000D-08-9.715710870D-12 0.000000000D+00-1.388822056D+04 7.970464750D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 2.527864778D+06-9.944079610D+03 1.816202878D+01-1.505576662D-03 2.511635912D-07 -2.231185942D-11 8.165689540D-16 0.000000000D+00 5.468766070D+04-9.450221720D+01 CH3F+ cation HF298=997.687+/-3.98 kJ REF=ATcT A 2005 3 T02/10 C 1.00H 3.00F 1.00E -1.00 0.00 0 34.0323746 997687.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 3.952269970D+02-2.275018768D+01 4.450024960D+00-2.844867526D-03-1.302625100D-05 1.877689822D-07-2.779597179D-10 0.000000000D+00 1.188012405D+05 2.549436125D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 -7.759790800D+04 1.696107925D+03-9.588835930D+00 4.603643110D-02-5.236015840D-05 3.284248840D-08-8.642702930D-12 0.000000000D+00 1.112839900D+05 7.586698190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 1.687018213D+06-8.341216580D+03 1.791501620D+01-1.638161237D-03 3.138592533D-07 -3.214428000D-11 1.360685869D-15 0.000000000D+00 1.676492711D+05-9.314313580D+01 CH3OD Methyl Alcohol-D Shimanouchi + Chem3D 3 T06/02 C 1.00H 3.00O 1.00D 1.00 0.00 0 33.0480220 -205330.898 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 7.247064450D+02-3.840928680D+01 4.703803270D+00 6.839658370D-03-8.971789990D-05 3.878976990D-07-4.561621750D-10 0.000000000D+00-2.593885066D+04 1.695623538D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 -1.740781520D+05 3.138588561D+03-1.646310427D+01 6.081391930D-02-6.676501900D-05 4.118857980D-08-1.072761435D-11 0.000000000D+00-4.044274340D+04 1.170370449D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 3.089361369D+06-1.317219944D+04 2.320585313D+01-2.549578652D-03 4.851366390D-07 -4.938015130D-11 2.078974116D-15 0.000000000D+00 5.325125240D+04-1.308634898D+02 CH3Hg MethylMercury Lee & Wright Chem Phys Letters 376 (2003), 418 3 T04/04 C 1.00H 3.00HG 1.00 0.00 0.00 0 215.6245200 188280.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 -1.014342331D+03 5.277425610D+01 3.178281980D+00 1.014480507D-03 6.022415200D-05 -2.456020304D-07 4.106090150D-10 0.000000000D+00 2.111287869D+04 1.180177802D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 -6.860300460D+04 1.377033795D+03-6.968484820D+00 4.161009330D-02-5.168087500D-05 3.497842600D-08-9.628150450D-12 0.000000000D+00 1.518910558D+04 6.487786650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 2.505710857D+06-9.484348670D+03 1.771141174D+01-1.299301724D-03 2.017791022D-07 -1.634064817D-11 5.291869310D-16 0.000000000D+00 7.909473020D+04-8.895322450D+01 CH3I Iodomethane Kudchadker,1975. HF298=14.3 kJ Cox & Pilcher 1970 3 g 8/99 C 1.00H 3.00I 1.00 0.00 0.00 0 141.9389900 14300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 1.071687474D+03-7.629765540D+01 6.119933840D+00-2.844827019D-02 1.814316492D-04 -4.549086430D-07 4.988246710D-10 0.000000000D+00 6.616538410D+02-1.131022842D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 -6.116595620D+04 1.318813654D+03-6.973503070D+00 4.051161750D-02-4.868310180D-05 3.244271650D-08-8.910905000D-12 0.000000000D+00-5.350593360D+03 6.415355540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 2.383399561D+06-9.638349380D+03 1.825800252D+01-1.619118104D-03 2.866429035D-07 -2.717331219D-11 1.067633129D-15 0.000000000D+00 5.862906480D+04-9.363322410D+01 CH3N Methyl-N RADICAL Triplet HF298=76.47 kcal Melius G2 calc 3 T12/04 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 319950.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 -6.408861400D+02 4.713757210D+01 2.608260728D+00 2.091954397D-02-1.657033043D-04 6.275933730D-07-7.708279530D-10 0.000000000D+00 3.709076420D+04 9.667243310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 -1.148157065D+05 2.260844893D+03-1.249858865D+01 5.180700760D-02-6.050384790D-05 3.890569250D-08-1.038186238D-11 0.000000000D+00 2.710086139D+04 9.233365060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 2.364286817D+06-1.005456256D+04 1.867432590D+01-1.810833645D-03 3.326085610D-07 -3.272945490D-11 1.334767277D-15 0.000000000D+00 9.766693810D+04-1.004937829D+02 CH2NH MethaneImine CH2=NH HF298=20.08 kcal REF=Bauer & Wilcox 3 T12/04 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 84014.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 -6.603426560D+02 4.483846260D+01 2.793910990D+00 1.627698434D-02-1.137912521D-04 3.708623480D-07-3.660227130D-10 0.000000000D+00 8.736259380D+03 8.529917960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 -1.810424261D+05 3.186778550D+03-1.684039008D+01 5.947849390D-02-6.731650330D-05 4.165763400D-08-1.071110819D-11 0.000000000D+00-5.764807470D+03 1.171795584D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 2.523494975D+06-1.052678545D+04 1.878485273D+01-1.801130430D-03 3.233309750D-07 -3.114560988D-11 1.245244861D-15 0.000000000D+00 7.241735620D+04-1.025943173D+02 CH3NO Nitroso-Methyl HF298=16.912+/-2. kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 70759.808 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 7.423337480D+02-2.055414088D+01 2.972288494D+00 4.216528360D-02-3.282474390D-04 1.227293258D-06-1.650229353D-09 0.000000000D+00 7.114503430D+03 8.847309660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 -1.609169312D+05 2.768352960D+03-1.326859063D+01 5.435596560D-02-5.773437570D-05 3.380463840D-08-8.307312050D-12 0.000000000D+00-5.815001370D+03 1.014979061D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 2.682429387D+06-1.140220417D+04 2.185749936D+01-2.013627117D-03 3.683882800D-07 -3.620119560D-11 1.477100334D-15 0.000000000D+00 7.540465620D+04-1.173721181D+02 CH3NO O=CH-NH2 Formamide HF298=-45.235 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -189597.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 1.523690776D+03-1.027715143D+02 6.663719880D+00-3.248113390D-02 1.771402223D-04 -2.995991542D-07 1.506738912D-10 0.000000000D+00-2.380207206D+04-4.355827890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 -1.056988650D+05 2.085290775D+03-1.218169265D+01 5.626677280D-02-6.314439230D-05 3.839436910D-08-9.626084980D-12 0.000000000D+00-3.342128810D+04 9.131209300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 2.436105227D+06-9.807698960D+03 1.895007994D+01 4.209331460D-04-3.703145980D-07 6.299467130D-11-3.535530950D-15 0.000000000D+00 3.479916700D+04-9.953037290D+01 CH3NO C2H=NOH Formaldehyde-Oxime HF298=18.648+/-8 kJ Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 18648.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 8.409074790D+02-5.869615960D+01 5.572875820D+00-1.961820013D-02 1.044266312D-04 -1.248640253D-07 3.370956760D-11 0.000000000D+00 1.099364723D+03 7.896799110D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 -1.376986829D+05 2.730410895D+03-1.688626739D+01 7.148186660D-02-8.561433910D-05 5.455991740D-08-1.420817174D-11 0.000000000D+00-1.126300719D+04 1.171206481D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 1.707023817D+06-8.100485620D+03 1.796884838D+01 6.731063570D-04-3.778971680D-07 5.820442650D-11-3.082207994D-15 0.000000000D+00 4.832042530D+04-9.075199260D+01 CH3NO HOCH=NH Forimidic acid HF298=-29.048+/-2 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -121536.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 2.960040191D+02-1.631982682D+01 4.269042890D+00 1.761917453D-04-4.472515250D-05 3.655411510D-07-5.953323770D-10 0.000000000D+00-1.585415737D+04 6.480093190D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 -1.880994615D+05 3.481570420D+03-2.063549256D+01 7.771486710D-02-9.064881340D-05 5.608361950D-08-1.418083274D-11 0.000000000D+00-3.168988130D+04 1.395702314D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 1.851047452D+06-8.384476330D+03 1.760780459D+01 9.412379210D-04-4.532312280D-07 6.800939520D-11-3.572934320D-15 0.000000000D+00 3.356378660D+04-8.864818650D+01 CH3NO CH2=NH=O HF298=15.875+/-2 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 66421.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 -7.035966030D+01 1.290059513D+01 3.347030270D+00 1.467109253D-02-1.614728600D-04 8.066384870D-07-1.212437231D-09 0.000000000D+00 6.663681550D+03 9.273459280D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 -1.539631575D+05 2.995297754D+03-1.817562808D+01 7.203202460D-02-8.392873100D-05 5.233693940D-08-1.340391050D-11 0.000000000D+00-6.731957930D+03 1.248044481D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 1.979031674D+06-9.546702600D+03 1.994966833D+01-7.872685070D-04 1.225266712D-07 -1.617165735D-11 9.450932190D-16 0.000000000D+00 6.271267700D+04-1.051377850D+02 CH3ONO Methyl Nitrite Melius D30G 1987 HF298=-65.44 kJ Webbook 3 A 5/05 C 1.00H 3.00O 2.00N 1.00 0.00 0 61.0400600 -65440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 -3.801988110D+03 2.672216436D+02-3.708653760D+00 1.278109805D-01-7.535889450D-04 2.269145168D-06-2.644279279D-09 0.000000000D+00-1.056725008D+04 3.897530560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 -1.854715404D+05 3.035414985D+03-1.322914698D+01 5.861069940D-02-6.055899770D-05 3.446379420D-08-8.295133910D-12 0.000000000D+00-2.397717073D+04 1.058722114D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 2.463159163D+06-1.152030048D+04 2.475345057D+01-2.248440888D-03 4.387795920D-07 -4.763527040D-11 2.145761137D-15 0.000000000D+00 5.830156190D+04-1.299439359D+02 CH3NO2 NITRO-METHANE Burcat JPCRD 28 (1999) 63-130. 3 T05/98 C 1.00H 3.00N 1.00O 2.00 0.00 0 61.0400600 -80751.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 2.290488249D+03-1.657608910D+02 9.197720250D+00-6.464094630D-02 4.266766850D-04 -1.124264165D-06 1.182266851D-09 0.000000000D+00-1.073560287D+04-1.196579859D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 -1.595508134D+05 2.883595876D+03-1.646692481D+01 7.153452360D-02-7.910251810D-05 4.700425000D-08-1.159527814D-11 0.000000000D+00-2.433520533D+04 1.174720561D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 2.379555215D+06-1.174112180D+04 2.532446635D+01-2.251056592D-03 4.280136970D-07 -4.359774950D-11 1.838497622D-15 0.000000000D+00 5.726163170D+04-1.377641604D+02 CH3N2* Methyl Diazine Radical CH3-N=N* Burcat G3B3 calc 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 236216.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 1.344117811D+03-1.201496233D+02 8.141435870D+00-6.863713480D-02 5.464027640D-04 -1.793017367D-06 2.299157722D-09 0.000000000D+00 2.736195737D+04-8.213353390D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 -8.172011190D+04 1.405871778D+03-6.338521770D+00 3.873445470D-02-3.805245280D-05 2.168327837D-08-5.378535060D-12 0.000000000D+00 2.059000758D+04 6.139526100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 3.637475820D+06-1.508396735D+04 2.701218317D+01-4.424729710D-03 9.281714940D-07 -1.012492071D-10 4.490880240D-15 0.000000000D+00 1.178218493D+05-1.540288633D+02 CH3N2 C*H2-N=NH radical Burcat G3B3 calc HF298=79.46 kcal 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 332448.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 -1.469223743D+01-1.208445399D+01 4.741171630D+00-1.578519361D-02 1.375114064D-04 -4.122032370D-07 5.947076010D-10 0.000000000D+00 3.866581310D+04 5.736199770D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 -1.622416648D+05 3.069331730D+03-1.840570014D+01 7.473194500D-02-8.969946650D-05 5.728784990D-08-1.495261049D-11 0.000000000D+00 2.480450640D+04 1.271875938D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 2.096502543D+06-9.791088170D+03 2.055932547D+01-1.213497342D-03 2.486342670D-07 -3.249618530D-11 1.727275715D-15 0.000000000D+00 9.626409830D+04-1.073647258D+02 CH3N2 Diaziridine C radical cyc(-CH*-NH-NH-) HF298=110.24 kcal Burcat G3B3 cal 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 461256.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 -3.697241230D+02 3.357177450D+01 2.795350547D+00 2.167770107D-02-2.022829939D-04 8.819200910D-07-1.163037989D-09 0.000000000D+00 5.408089960D+04 1.093344824D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 -1.861450909D+05 3.858820180D+03-2.578964890D+01 1.003507198D-01-1.295814195D-04 8.651978050D-08-2.323964389D-11 0.000000000D+00 3.707952440D+04 1.636664101D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 2.121874558D+06-9.598302320D+03 2.031523990D+01-1.024336627D-03 1.240376973D-07 -6.055635490D-12 5.540465910D-18 0.000000000D+00 1.106770692D+05-1.075636307D+02 CH3N2 Diaziridine N radical cyc(-CH2-NH-N*-) HF298=91.58 kcal Burcat G3B3 calc 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 383158.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 -6.674442450D+02 5.226152900D+01 2.353224976D+00 2.642910358D-02-2.228422301D-04 8.879025100D-07-1.084703799D-09 0.000000000D+00 4.463625320D+04 1.343926209D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 -1.878336096D+05 3.899190360D+03-2.592091792D+01 9.960702570D-02-1.276661751D-04 8.503624360D-08-2.285605982D-11 0.000000000D+00 2.750882812D+04 1.653168436D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 2.135437562D+06-9.910780070D+03 2.077720214D+01-1.260598561D-03 1.832184519D-07 -1.336776476D-11 3.614257360D-16 0.000000000D+00 1.030383416D+05-1.103319840D+02 CH3N2O3 radical H2C(OH)-N*-NO2 HF298=9.731 kcal Burcat G3B3 Radical (from RDX) 3 T05/08 C 1.00H 3.00N 2.00O 3.00 0.00 0 91.0462000 40714.504 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 3.359711290D+03-2.015494428D+02 8.176657420D+00-1.643816812D-02 1.585427232D-04 -2.405450173D-07 3.123817686D-12 0.000000000D+00 3.416666060D+03-6.026823180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 -1.278279134D+05 2.358150592D+03-1.305509654D+01 8.083693900D-02-9.393242780D-05 5.759205530D-08-1.448090900D-11 0.000000000D+00-7.945387620D+03 1.024308937D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 2.605103268D+06-1.278788243D+04 3.152480337D+01-2.567030672D-03 4.573292950D-07 -4.311624220D-11 1.677074853D-15 0.000000000D+00 7.658374130D+04-1.674955442D+02 CH3N3 MethylAzyde Burcat G3B3 calc HF298=71.054 kcal HF0=74.004 kcal 3 T11/04 C 1.00H 3.00N 3.00 0.00 0.00 0 57.0547400 297289.936 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 1.516652957D+03-4.039630460D+01 2.883357281D+00 4.072000060D-02-2.392920728D-04 9.009221320D-07-1.310772981D-09 0.000000000D+00 3.426164720D+04 1.014788763D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 -1.253988841D+05 1.956105683D+03-7.562149490D+00 4.404050130D-02-4.146917750D-05 2.214744522D-08-5.106234540D-12 0.000000000D+00 2.481207919D+04 7.108813770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 3.084116055D+06-1.326984576D+04 2.614117730D+01-2.501041740D-03 4.725655370D-07 -4.789065320D-11 2.011068066D-15 0.000000000D+00 1.133127891D+05-1.436553344D+02 CH3O METHOXY RADICAL IUPAC Task Group on Selected Radicals B. Ruscic 3 IU1/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 21000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 1.910973764D+00-6.962182440D+00 4.553523240D+00-5.828177080D-03 8.757814120D-06 1.256226091D-07-2.238275504D-10 0.000000000D+00 1.247602290D+03 2.893765703D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 -1.057519107D+05 2.138493348D+03-1.215543272D+01 5.340655230D-02-6.333812720D-05 4.083929500D-08-1.090121013D-11 0.000000000D+00-8.278832600D+03 9.056436340D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 1.845883070D+06-8.746400530D+03 1.824227899D+01-1.764629503D-03 3.401801800D-07 -3.497799390D-11 1.484461558D-15 0.000000000D+00 5.286279160D+04-9.509355440D+01 CH2OH HYDROXYMETHYL RADICAL IUPAC Task Group on Selected Radicals B. Ruscic 2 IU2/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 -17000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 -1.560076238D+05 2.685446279D+03-1.342022420D+01 5.757139470D-02-7.284449990D-05 4.836648860D-08-1.293492601D-11 0.000000000D+00-1.587198632E+04 9.963033700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 2.250349506D+06-8.173186060D+03 1.599639179D+01-8.704133720D-04 6.069183950D-08 4.408349460D-12-5.702309500D-16 0.000000000D+00 4.654935208D+04-7.835158450D+01 CH3O2 Methyl Peroxy Rad HF298=2.854 kcal Burcat G3B3 3 T04/10 C 1.00H 3.00O 2.00 0.00 0.00 0 47.0333200 11941.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.392287190D+03-1.680575528D+02 7.912698840D+00-3.364130590D-02 2.248714479D-04 -6.730518350D-07 8.749795820D-10 0.000000000D+00 4.708359800D+02-1.015337279D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 -2.067076911D+05 3.503240510D+03-1.809112246D+01 6.980889960D-02-7.930231480D-05 4.833925740D-08-1.213846797D-11 0.000000000D+00-1.631525689D+04 1.271904376D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.565549487D+06-1.096326104D+04 2.175087441D+01-1.706046414D-03 2.913086519D-07 -2.665127870D-11 1.010781769D-15 0.000000000D+00 6.543590250D+04-1.163034654D+02 CH3S Radical G3B3 Burrcat HF298=29.032 kcal 3 T11/76 C 1.00H 3.00S 1.00 0.00 0.00 0 47.1005200 121469.888 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 3.013180860D+03-2.038552136D+02 9.356310980D+00-6.786619810D-02 4.114015490D-04 -1.000783116D-06 8.822558850D-10 0.000000000D+00 1.393110959D+04-1.583012683D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 2.174295247D+04-2.388165438D+02 3.413438230D+00 1.072269805D-02-5.540133410D-06 1.928049677D-09-4.729546510D-13 0.000000000D+00 1.459404596D+04 6.016664060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 2.193331748D+06-9.362393260D+03 1.849692358D+01-1.792091386D-03 3.287800450D-07 -3.185932750D-11 1.332903666D-15 0.000000000D+00 6.940179460D+04-9.609908000D+01 CH4+ ATcT HF298=1149.992+/-0.26 kJ 3 T 6/09 C 1.00H 4.00E -1.00 0.00 0.00 0 16.0419114 1149992.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 2.836231688D+03-1.967101770D+02 9.345543860D+00-7.115225500D-02 4.686252550D-04 -1.355108661D-06 1.551249335D-09 0.000000000D+00 1.376279745D+05-2.094669732D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 1.203414040D+04-4.245382800D+01 2.306077092D+00 1.300051318D-02-1.180280531D-05 8.840524260D-09-2.992792730D-12 0.000000000D+00 1.374165363D+05 6.999393910D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 3.048277403D+06-1.166010867D+04 1.978045935D+01-2.227470035D-03 4.206600540D-07 -4.249772860D-11 1.776439892D-15 0.000000000D+00 2.083916587D+05-1.124802800D+02 CH3NH Methyl amine radical HF298=42.676+/-2. kcal REF=Burcat G3B3 3 T03/10 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 178556.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 -3.820538280D+03 2.685709436D+02-3.184729870D+00 8.891905070D-02-5.053452920D-04 1.473845487D-06-1.625643992D-09 0.000000000D+00 1.924618785D+04 3.340050560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 -1.911590140D+05 3.293007880D+03-1.726013755D+01 6.498373390D-02-7.377891920D-05 4.626350320D-08-1.205073735D-11 0.000000000D+00 4.895775770D+03 1.200741202D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 3.409112010D+06-1.352972207D+04 2.320719906D+01-2.169503709D-03 3.757244510D-07 -3.485859480D-11 1.340733006D-15 0.000000000D+00 1.022585909D+05-1.319912488D+02 CH2NH2 Methylen Amine Radical HF298=36.343+/-2. kcal REF=Burcat G3B3 3 T03/10 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 152059.112 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11312.344 7.935218380D+02-6.422840810D+01 6.031439580D+00-3.085429648D-02 2.172657024D-04 -5.425704020D-07 5.514452660D-10 0.000000000D+00 1.712374508D+04-2.123823570D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11312.344 -7.425537990D+04 1.517050632D+03-8.565352710D+00 4.822271770D-02-5.757054910D-05 3.783034950D-08-1.014170446D-11 0.000000000D+00 1.024487848D+04 7.054112010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11312.344 3.530228990D+06-1.274042779D+04 2.156149607D+01-1.271774047D-03 1.447084254D-07 -5.893493150D-12-8.197144790D-17 0.000000000D+00 9.514924890D+04-1.193094765D+02 CH4N2 diaziridine cyc(-CH2-NH-NH-) HF298=57.24 kcal Burcat G3B3 3 T01/07 C 1.00H 4.00N 2.00 0.00 0.00 0 44.0559400 239504.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 -1.022119827D+03 7.568447370D+01 1.742439623D+00 3.443039940D-02-2.779744342D-04 1.075911193D-06-1.335062712D-09 0.000000000D+00 2.728033944D+04 1.469408450D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 -2.873214092D+05 5.440517110D+03-3.466570200D+01 1.210788650D-01-1.491689531D-04 9.639962470D-08-2.528717422D-11 0.000000000D+00 2.937413788D+03 2.130237135D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 3.119250969D+06-1.366204042D+04 2.554066528D+01-1.720508791D-03 2.503976502D-07 -1.841754847D-11 5.089550260D-16 0.000000000D+00 1.087336221D+05-1.463592842D+02 CH4N2O Urea (NH2)2C=O HF298=-55.449 kcal Burcat G3B3 3 T 2/06 C 1.00H 4.00N 2.00O 1.00 0.00 0 60.0553400 -231998.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 2.590544549D+03-2.427510692D+02 1.277522615D+01-1.523063576D-01 1.255384873D-03 -4.056793540D-06 4.965094140D-09 0.000000000D+00-2.895415711D+04-2.185356590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 -1.381906383D+04 2.989664058D+02-2.552549394D+00 5.232504790D-02-6.197739630D-05 3.776873650D-08-9.193467430D-12 0.000000000D+00-3.073997371D+04 3.835316730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 2.261421044D+06-9.627562180D+03 2.458657805D+01-5.806759890D-04 8.066983820D-09 8.384761890D-12-6.940587460D-16 0.000000000D+00 2.635874331D+04-1.257046093D+02 CH4N4O2 nitroguanidin Chem Abst. NH2-C(NH-NO2)=NH HF298=21.34 kcalØ 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 89294.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 1.535304236D+03-2.041550003D+02 1.145138862D+01-9.762952420D-02 8.755085280D-04 -2.738693954D-06 3.332211620D-09 0.000000000D+00 8.949285180D+03-1.499253657D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 -1.356809299D+05 2.658746845D+03-1.821892056D+01 1.116435833D-01-1.303983574D-04 7.744834590D-08-1.858755514D-11 0.000000000D+00-3.386346280D+03 1.269036072D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 1.841834893D+06-1.204022215D+04 3.688438480D+01-2.707564464D-03 4.733214340D-07 -4.320642820D-11 1.614032953D-15 0.000000000D+00 7.423148000D+04-1.973482188D+02 CH4N4O2 nitroguanidin (NH2)2C=N-NO2 Webbook Burcat - G3B3 HF298=11.511 kcal 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 48162.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 1.394495694D+03-2.092099483D+02 1.279055748D+01-1.548374326D-01 1.421056811D-03 -4.771509470D-06 6.069230140D-09 0.000000000D+00 4.090027940D+03-1.839695234D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 -8.520426570D+04 1.554276255D+03-1.143409005D+01 9.388423630D-02-1.064110188D-04 6.096286060D-08-1.402841642D-11 0.000000000D+00-3.286392160D+03 8.803959820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 1.568443066D+06-1.081318863D+04 3.520711460D+01-1.773739415D-03 2.752212780D-07 -2.189535680D-11 6.879662340D-16 0.000000000D+00 6.186474730D+04-1.865512392D+02 CH3O- Methoxy Radical anion HF298=-138.151+/-0.32 kJ REF=ATcT A 3 T06/09 C 1.00H 3.00O 1.00E 1.00 0.00 0 31.0344686 -138151.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 -8.387756150D+02 5.581081840D+01 2.530317508D+00 1.949031244D-02-1.360189570D-04 4.645598820D-07-5.793803820D-10 0.000000000D+00-1.800738050D+04 9.533430300D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 -1.899557518D+05 2.923532236D+03-1.205718514D+01 3.459000130D-02-1.733577458D-05 -5.802840050D-10 2.292257481D-12 0.000000000D+00-3.169921630D+04 9.441139710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 1.668933416D+06-9.673056930D+03 1.973214222D+01-2.581575216D-03 5.560418720D-07 -6.277604150D-11 2.882212029D-15 0.000000000D+00 3.833484830D+04-1.082231319D+02 CH3SS radical HF298=19.121+/-2 kcal Burcat G3B3 calc 3 T09/09 C 1.00H 3.00S 2.00 0.00 0.00 0 79.1665200 80002.264 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 -9.702118990D+02 1.405592371D+02-1.810817658D+00 9.393380260D-02-5.746682540D-04 1.969915339D-06-2.624347568D-09 0.000000000D+00 7.594769890D+03 3.114469418D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 -2.549876880D+04 6.968836120D+02-3.040202931D+00 4.158699400D-02-5.465101850D-05 3.842359830D-08-1.085785467D-11 0.000000000D+00 5.035977960D+03 4.430764820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 2.334911222D+06-9.223883370D+03 2.012106913D+01-1.284261427D-03 2.009249929D-07 -1.639486234D-11 5.353596820D-16 0.000000000D+00 6.335531320D+04-9.888129590D+01 CH3OH Methyl alcohol Shimanouchi HF298=-201.0 kJ NIST 2003 3 T06/02 C 1.00H 4.00O 1.00 0.00 0.00 0 32.0418600 -201000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 5.514179570D+02-2.884594544D+01 4.520937250D+00 8.059475040D-03-8.756141560D-05 3.395731330D-07-3.682772360D-10 0.000000000D+00-2.543928883D+04 2.304530450D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 -2.309816277D+05 3.960879410D+03-2.067161305D+01 7.011014720D-02-7.783114080D-05 4.743710360D-08-1.203193583D-11 0.000000000D+00-4.387018130D+04 1.408689123D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 3.291267750D+06-1.320371551D+04 2.235944200D+01-2.015660348D-03 3.408297480D-07 -3.086243963D-11 1.157693293D-15 0.000000000D+00 5.465578730D+04-1.259283514D+02 CH4O2 PEROXYMETHANE Matthews et al. J Chem Phys 122,(2005),#221101 3 A 7/05 C 1.00H 4.00O 2.00 0.00 0.00 0 48.0412600 -126732.825 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 -3.939764900D+03 3.098182533D+02-5.062558900D+00 1.147387035D-01-5.525221150D-04 1.401229153D-06-1.228942379D-09 0.000000000D+00-1.790501689D+04 4.349345460D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 -9.736691770D+04 2.337235994D+03-1.625907657D+01 8.980320610D-02-1.299073123D-04 9.569386090D-08-2.775644010D-11 0.000000000D+00-2.705767639D+04 1.113211644D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 2.705390817D+06-1.065979284D+04 2.274146121D+01-1.089528050D-03 1.208346793D-07 -4.116439250D-12-1.422616140D-16 0.000000000D+00 4.700172430D+04-1.188417443D+02 CH3SH methyl mercaptane (methanethiol) HF298=-4.882 kcal Burcat G3B3 calc 3 T12/08 C 1.00H 4.00S 1.00 0.00 0.00 0 48.1084600 -20426.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 -2.760936815D+03 2.047184732D+02-1.734320788D+00 7.284914890D-02-4.088733050D-04 1.268070180D-06-1.522412240D-09 0.000000000D+00-4.532225470D+03 2.924935614D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 -8.612614480D+04 1.579763734D+03-7.275685780D+00 4.152944360D-02-4.648547250D-05 3.005892290D-08-8.170545730D-12 0.000000000D+00-1.106788510D+04 6.615427880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 3.287697000D+06-1.278681461D+04 2.243444644D+01-2.126234947D-03 3.753285050D-07 -3.551638490D-11 1.394120322D-15 0.000000000D+00 7.393340730D+04-1.235419378D+02 CH5N CH3NH2 methyl amine HF298=-4.632 kcal Burcat G3B3 calc 3 T09/09 C 1.00H 5.00N 1.00 0.00 0.00 0 31.0571400 -19380.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 -3.585140440D+03 2.534428431D+02-2.820910474D+00 8.509880680D-02-4.925737910D-04 1.508254225D-06-1.762970648D-09 0.000000000D+00-4.530922950D+03 3.145252647D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 -2.059752239D+05 3.504799610D+03-1.849181915D+01 6.820125780D-02-7.357234150D-05 4.459933500D-08-1.136573206D-11 0.000000000D+00-1.994143864D+04 1.264108004D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 4.226624210D+06-1.667617066D+04 2.736636990D+01-2.668789848D-03 4.628924340D-07 -4.306395530D-11 1.662391686D-15 0.000000000D+00 9.768190900D+04-1.624396359D+02 CH5N2 CH3N*NH2 Methyl Hydrazine radical Burcat G3B3 calc HF298=50.502 kcal 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 211300.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 -3.816436270D+03 2.749990944D+02-3.380559380D+00 8.575955440D-02-3.787271170D-04 9.800276950D-07-9.502003820D-10 0.000000000D+00 2.288975918D+04 3.785785260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 -1.796886915D+05 3.239005030D+03-1.904630749D+01 8.665866650D-02-1.077118905D-04 7.161442980D-08-1.932572249D-11 0.000000000D+00 9.002403220D+03 1.299315429D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 3.915515570D+06-1.532761451D+04 2.832098924D+01-1.918203675D-03 2.774605967D-07 -2.020264494D-11 5.476022370D-16 0.000000000D+00 1.163193637D+05-1.601603306D+02 CH5N2 CH2*NHNH2 Methyl Hydrazine radical Burcat G3B3 calc 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 269236.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 -4.673717360D+03 3.268654720D+02-4.478160160D+00 9.559126000D-02-4.289940980D-04 1.203890304D-06-1.351106191D-09 0.000000000D+00 2.963772729D+04 4.370164270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 -8.947114770D+04 1.778350190D+03-1.083964859D+01 6.850397420D-02-8.753549690D-05 5.984906350D-08-1.645391626D-11 0.000000000D+00 2.279899933D+04 8.470948390D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 4.160437190D+06-1.516194749D+04 2.750027999D+01-1.429328992D-03 1.472731222D-07 -3.580912960D-12-2.778897946D-16 0.000000000D+00 1.231399048D+05-1.530193136D+02 CH5N3 guanidin (NH2)2C=NH Burcat G3B3 HF298=6.676 kcal 3 T 2/06 C 1.00H 5.00N 3.00 0.00 0.00 0 59.0706200 27932.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 1.431692773D+03-1.498224979D+02 9.802935930D+00-1.049372527D-01 8.768514890D-04 -2.734667243D-06 3.292859100D-09 0.000000000D+00 2.072203105D+03-1.051927368D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 -1.024114154D+05 2.045097462D+03-1.479615324D+01 8.707518610D-02-1.054342525D-04 6.589795720D-08-1.652378946D-11 0.000000000D+00-7.285822850D+03 1.045898750D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 3.031806912D+06-1.253558295D+04 2.815566404D+01-4.344385210D-04-7.646103720D-08 2.210810608D-11-1.462421051D-15 0.000000000D+00 7.541639560D+04-1.524655753D+02 CH6N2 CH3-NH-NH2 Methyl-Hydrazin Burcat G3B3 calc HF298=26.150 kcal 3 A10/04 C 1.00H 6.00N 2.00 0.00 0.00 0 46.0718200 109411.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 -5.202183790D+03 3.742586550D+02-6.113676640D+00 1.210088925D-01-5.874013570D-04 1.553546694D-06-1.463918516D-09 0.000000000D+00 1.027252125D+04 4.826497170D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 -2.135584394D+05 4.136686700D+03-2.671497318D+01 1.145823712D-01-1.472913038D-04 1.012614835D-07-2.813944157D-11 0.000000000D+00-7.139610730D+03 1.694064181D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 5.198347430D+06-2.031816040D+04 3.514801630D+01-2.810314928D-03 4.377350080D-07 -3.550932250D-11 1.150144154D-15 0.000000000D+00 1.344868648D+05-2.094181853D+02 CH6Sn Stanummethyltrihydride CH3SnH3 Allendorf & Melius JPC 109,(2005),4939. 3 A 6/05 SN 1.00C 1.00H 6.00 0.00 0.00 0 136.7683400 118407.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 2.856556998D+03-2.784172114D+02 1.333196425D+01-1.234004883D-01 8.864842990D-04 -2.571471901D-06 2.892142990D-09 0.000000000D+00 1.323837339D+04-2.809809171D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 7.132798270D+04-9.575499990D+02 6.484011040D+00 1.835507155D-02-7.526324790D-06 -5.837512300D-10 9.175467860D-13 0.000000000D+00 1.725418250D+04-1.052534446D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 2.721748394D+06-1.335397950D+04 2.975766073D+01-2.883119728D-03 5.767543670D-07 -6.142540810D-11 2.692464088D-15 0.000000000D+00 9.023291320D+04-1.651239836D+02 CI3 Gurvich,1991 pt1 p178 pt2 p162. 3 g 9/99 C 1.00I 3.00 0.00 0.00 0.00 0 392.7241100 405983.951 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 5.151079320D+03-3.920115580D+02 1.377548754D+01-7.424411690D-02 4.699500060D-04 -1.317549781D-06 1.442822717D-09 0.000000000D+00 4.804710560D+04-2.629867927D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 7.855011910D+04-1.238565699D+03 1.210192117D+01-6.986140950D-04-2.341250835D-06 2.966407366D-09-1.063978929D-12 0.000000000D+00 5.258686220D+04-2.895397344D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 -1.862268279D+05-3.236768520D+00 9.985404870D+00 1.172031269D-05-3.694044990D-09 5.302753240D-13-2.873986954D-17 0.000000000D+00 4.529957800D+04-1.438713101D+01 CI4 Kudchadker + Nist 69 3 T07/03 C 1.00I 4.00 0.00 0.00 0.00 0 519.6285800 260412.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 1.278003222D+04-9.138184310D+02 2.588588700D+01-1.693455413D-01 1.018365358D-03 -2.884011158D-06 3.186081690D-09 0.000000000D+00 3.158242879D+04-7.898432070D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 8.808169280D+04-1.638129733D+03 1.787931079D+01-8.280982850D-03 8.150842530D-06 -4.329153520D-09 9.592455100D-13 0.000000000D+00 3.592247270D+04-5.765694910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 -1.450056977D+05-5.290098100D+01 1.304018528D+01-1.630954827D-05 3.648351170D-09 -4.227387580D-13 1.976895800D-17 0.000000000D+00 2.727119576D+04-2.815494928D+01 CN Cyanogen Radical IUPAC Thask Group for Selected Radicals . 3 IU8/03 C 1.00N 1.00 0.00 0.00 0.00 0 26.0174400 438683.443 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 -5.790150270D+01 3.942837300D+00 3.393249170D+00 1.479921549D-03-1.098293016D-05 4.180265220D-08-6.367663090D-11 0.000000000D+00 5.170458850D+04 4.852102110D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 1.188397045D+04-2.537136969D+02 5.571185480D+00-8.087860440D-03 1.519306600D-05 -1.182631770D-08 3.415791490D-12 0.000000000D+00 5.283256730D+04-6.320094830D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 -4.559106190D+05 3.465116520D+02 4.151624970D+00-2.436652121D-04 2.777076426D-07 -5.570709590D-11 3.473763450D-15 0.000000000D+00 4.842762280D+04 3.952363430D-01 CNO (NCO) Hf0=30.49+/-1 kcal Allen & Schaefer JCP 120,(2004),11586. 3 A 5/05 N 1.00C 1.00O 1.00 0.00 0.00 0 42.0168400 128039.801 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 2.631314620D+03-2.601020106D+02 1.252913905D+01-1.257916319D-01 8.612844230D-04 -2.692261945D-06 3.264470240D-09 0.000000000D+00 1.492530259D+04-2.772441261D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 2.199033327D+04-3.995578430D+02 5.546618750D+00-1.482855191D-04 6.444715800D-06 -7.275825420D-09 2.504016485D-12 0.000000000D+00 1.605896001D+04-5.071147100D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 1.857166444D+05-1.930180291D+03 8.846028740D+00-4.976360030D-04 9.953348480D-08 -1.026687307D-11 4.768585520D-16 0.000000000D+00 2.447049594D+04-2.758544949D+01 CNN Gurvich,1991. Jacox,1994. HF298=591.87+/-3.19 kJ ATcT A 3 ATcT/A C 1.00N 2.00 0.00 0.00 0.00 0 40.0241800 591870.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -2.235813077D+03 1.085781234D+02 2.196031603D+00-1.057601364D-02 2.851175751D-04 -1.339251239D-06 2.071253584D-09 0.000000000D+00 6.953608380D+04 1.404997014D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -6.386497180D+04 8.222957390D+02-8.936911940D-01 1.809247346D-02-1.845348537D-05 9.236470260D-09-1.804533260D-12 0.000000000D+00 6.589381390D+04 3.078950550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -1.348702500D+05-7.916894090D+02 7.973831160D+00-1.174256576D-04 3.373748620D-09 2.636992370D-12-1.919193785D-16 0.000000000D+00 7.300455390D+04-2.050632799D+01 NCN Gurvich,1991. Jacox,1998. HF298=465.89+/-1.78 ATcT A 3 ATCT/A N 2.00C 1.00 0.00 0.00 0.00 0 40.0241800 465890.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 1.303186606D+02-4.919201960D+01 6.194282930D+00-5.795780180D-02 5.504625810D-04 -2.061041844D-06 2.847398383D-09 0.000000000D+00 5.492186470D+04-2.858552473D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 -4.703840330D+04 5.955107910D+02-6.666804130D-03 1.620476680D-02-1.627518262D-05 7.942912160D-09-1.493796005D-12 0.000000000D+00 5.189315550D+04 2.475445798D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 -1.136706125D+05-9.057756660D+02 8.126913300D+00-2.278063673D-04 4.570532710D-08 -5.163206090D-12 3.031473359D-16 0.000000000D+00 5.852765220D+04-2.241696262D+01 C(NO2)4 TetraNitroMethane HF298=19.69 kcal REF=Lebedev et al Russ JPC 1975,1133 3 T09/10 C 1.00N 4.00O 8.00 0.00 0.00 0 196.0328600 82382.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 3.111838374D+02 6.979451160D+01 4.933234340D+00 1.673403254D-02 5.096855080D-04 -2.137006837D-06 2.893797720D-09 0.000000000D+00 5.665463540D+03 1.827759939D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 1.098791282D+05-1.759448538D+03 1.248243913D+01 6.521942440D-02-8.289075770D-05 5.241571390D-08-1.344996781D-11 0.000000000D+00 1.431616289D+04-3.201821350D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 6.203367860D+04-7.582751060D+03 4.328323190D+01-4.538557570D-03 1.012699102D-06 -1.145866569D-10 5.213104030D-15 0.000000000D+00 4.104618440D+04-2.086772191D+02 C2 singlet HF0=196.04+/-2. kcal Karton Martin Mol Phys 209 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 826799.209 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 -1.561752173D+02 1.057879427D+01 3.214513940D+00 3.936916200D-03-2.915329748D-05 1.104651777D-07-1.673794187D-10 0.000000000D+00 9.836222840D+04 4.120426230D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 -5.560542160D+03 6.280075490D+00 4.136723760D+00-4.559273480D-03 1.147820055D-05 -1.009310241D-08 3.143831163D-12 0.000000000D+00 9.827242360D+04 2.851051492D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 2.581696028D+05-1.373378561D+03 5.511978660D+00-3.699843090D-04 9.028227670D-08 -1.045848420D-11 4.899229220D-16 0.000000000D+00 1.065005785D+05-1.153298875D+01 C2 triplet HF0=197.72+/-2 kcal Karton Martin Mol Phys 2009 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 842401.530 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 -2.072812131D+02 1.397775265D+01 3.124716672D+00 5.140137060D-03-3.773445770D-05 1.412768064D-07-2.105181025D-10 0.000000000D+00 1.002271298D+05 5.664610410D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 -2.751449286D+04 3.653011170D+02 1.912864804D+00 1.841163057D-03 2.880208781D-06 -4.532771760D-09 1.731961894D-12 0.000000000D+00 9.847395500D+04 1.365208987D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 1.415899663D+05-1.018058586D+03 5.272313960D+00-2.880622345D-04 7.139755780D-08 -8.362229460D-12 3.949802760D-16 0.000000000D+00 1.060556146D+05-8.394584110D+00 C2Br Bromoacetynyl Radical Martin & Burcat 2004 3 T04/04 C 2.00BR 1.00 0.00 0.00 0.00 0 103.9254000 623667.040 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 -3.211778690D+02 5.873478400D+01 1.419157139D+00 4.240299080D-02-2.555970096D-04 8.849069890D-07-1.254856848D-09 0.000000000D+00 7.345804000D+04 2.093761580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 1.514026023D+04-3.778530500D+02 6.884118430D+00-3.075976933D-03 8.306036130D-06 -7.668905600D-09 2.468648848D-12 0.000000000D+00 7.523793520D+04-4.312149890D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 1.139457021D+05-1.144273137D+03 7.861841160D+00-3.503720130D-04 7.883244040D-08 -9.199327970D-12 4.332720750D-16 0.000000000D+00 7.961157570D+04-1.233122120D+01 C2Br2 Dibromo Acetylene Martin & Burcat 2004 3 T04/04 C 2.00BR 2.00 0.00 0.00 0.00 0 183.8294000 335305.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 -4.306826650D+03 3.067248509D+02-5.796885840D+00 1.390648873D-01-6.622947490D-04 1.622945557D-06-1.591895355D-09 0.000000000D+00 3.750957640D+04 4.623364330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 4.148738800D+04-9.844799790D+02 1.216815261D+01-6.096449750D-03 9.241427230D-06 -6.117713080D-09 1.515183100D-12 0.000000000D+00 4.264886340D+04-3.552608000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 3.439923950D+05-2.018699687D+03 1.184793028D+01-4.990177090D-04 1.043906509D-07 -1.150639193D-11 5.180037960D-16 0.000000000D+00 4.943907150D+04-3.688267940D+01 C2Br2F4 1,2-DiBromotetrafluoroethane Burcat G3B3 HF298= -196.72 kcal 3 T 6/08 C 2.00BR 2.00F 4.00 0.00 0.00 0 259.8230128 -823076.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 -6.814468420D+03 4.972951390D+02-1.054628609D+01 2.168959457D-01-9.667803170D-04 2.448173990D-06-2.581916148D-09 0.000000000D+00-1.034271759D+05 6.981864690D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 -4.974440990D+04 5.779186920D+02 1.511658282D+00 5.692671950D-02-7.446812650D-05 4.851621570D-08-1.266226089D-11 0.000000000D+00-1.048652674D+05 2.531731162D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 8.211126160D+05-5.925612090D+03 2.766021858D+01-2.705743812D-03 5.585857770D-07 -5.867124870D-11 2.490531506D-15 0.000000000D+00-7.080007260D+04-1.262340978D+02 C2Br3 TribromoVinyl Radical Martin & Burcat 2004 3 T11/03 C 2.00BR 3.00 0.00 0.00 0.00 0 263.7334000 385388.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 3.885432610D+03-2.443871906D+02 8.580201780D+00-7.523037240D-03 1.414169540D-04 -4.369266450D-07 4.331742530D-10 0.000000000D+00 4.494139020D+04-6.240640730D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 7.202040180D+04-1.390342172D+03 1.432255365D+01-2.673164455D-03 5.025093560D-06 -4.347335710D-09 1.370621865D-12 0.000000000D+00 5.032654570D+04-4.076649190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 -6.804669690D+04-1.114137452D+03 1.382876306D+01-3.332022340D-04 7.426742590D-08 -8.599373060D-12 4.024265490D-16 0.000000000D+00 4.844196870D+04-3.811757590D+01 C2Br4 Tetrabromo ethylene Martin & Burcat 2004 3 T11/03 C 2.00BR 4.00 0.00 0.00 0.00 0 343.6374000 190079.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 2.101304395D+03-3.462216920D+01 3.715748470D-01 1.423561470D-01-8.775754670D-04 2.936010977D-06-3.923812740D-09 0.000000000D+00 2.041068558D+04 2.268203441D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 4.885229650D+04-9.730584260D+02 1.277599063D+01 1.101750607D-02-1.439498035D-05 9.153621240D-09-2.338825507D-12 0.000000000D+00 2.438041730D+04-3.190780920D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 -2.365220575D+05-9.407368180D+02 1.668195835D+01-2.676734982D-04 5.841723520D-08 -6.643480690D-12 3.062098376D-16 0.000000000D+00 2.261283590D+04-5.247252450D+01 C2Br5 Pentabromo ethyl Radical Martin & Burcat 2004 3 T11/03 C 2.00BR 5.00 0.00 0.00 0.00 0 423.5414000 283256.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 7.728444300D+03-4.435094340D+02 1.086151918D+01 5.590447920D-02-3.510804460D-04 1.326468799D-06-1.944016274D-09 0.000000000D+00 3.228369480D+04-1.882598996D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 2.801982421D+04-6.305875260D+02 1.229238847D+01 2.451340729D-02-3.633473800D-05 2.466988944D-08-6.507521890D-12 0.000000000D+00 3.327539550D+04-2.440917730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 -1.093807248D+06 1.988994196D+03 1.679659342D+01 4.120295470D-04-8.111214190D-08 8.530126680D-12-3.702723310D-16 0.000000000D+00 1.438399047D+04-4.089622460D+01 C2Br6 Hexabromoethane Martin & Burcat 2004 3 T11/03 C 2.00BR 6.00 0.00 0.00 0.00 0 503.4454000 165480.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 1.431090036D+04-8.066783020D+02 1.574974065D+01 7.277698700D-02-6.923402160D-04 3.020079292D-06-4.670066460D-09 0.000000000D+00 1.894011546D+04-4.561825480D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 1.303940186D+05-2.141593204D+03 2.167046892D+01 1.068120699D-02-2.170648324D-05 1.784675670D-08-5.419425850D-12 0.000000000D+00 2.576510279D+04-7.706511180D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 -1.095051166D+05-6.072345040D+02 2.123829525D+01 8.540044810D-04-3.680571200D-07 5.693458710D-11-3.113220513D-15 0.000000000D+00 1.652338845D+04-6.893150070D+01 C2Cl2F2 1,2-transDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.617 kcal 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -341485.528 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 3.776843230D+02-3.794918760D+01 4.854829140D+00-1.108564052D-02 4.072760280D-04 -1.769807420D-06 2.569216892D-09 0.000000000D+00-4.310832490D+04 7.373566670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 1.397328452D+04-5.167109180D+02 7.583803810D+00 2.082254556D-02-2.267220427D-05 1.222085315D-08-2.651944898D-12 0.000000000D+00-4.108935700D+04-1.081527132D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 -1.827862596D+05-2.037968313D+03 1.750189805D+01-5.987983870D-04 1.325119054D-07 -1.525142281D-11 7.101575910D-16 0.000000000D+00-3.505814200D+04-6.751215270D+01 C2Cl2F2 1,2-cisDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.154 kcal 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -339548.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 7.740302210D+02-8.200758840D+01 6.562926180D+00-4.238417340D-02 6.717445210D-04 -2.780653455D-06 4.011021480D-09 0.000000000D+00-4.275264110D+04 1.184028636D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 -3.234980510D+03-3.130693210D+02 6.741323650D+00 2.265397607D-02-2.478047887D-05 1.345215777D-08-2.939986740D-12 0.000000000D+00-4.188823890D+04-5.889092710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 -1.872251158D+05-2.011206331D+03 1.748521620D+01-5.930630720D-04 1.313975078D-07 -1.513694788D-11 7.053313740D-16 0.000000000D+00-3.498756070D+04-6.735037910D+01 CCLF2CCLF2 1,2-DiChlorotetrafluoroethane FC114 Burcat G3B3 HF298=-222.700 kcal 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -931776.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -4.193842440D+03 2.798748724D+02-3.345465900D+00 9.268833230D-02-8.196059930D-05 -5.028985500D-07 1.251547709D-09 0.000000000D+00-1.156568211D+05 4.249506950D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -3.550604030D+04 3.684667040D+02 1.231542027D+00 5.780781670D-02-7.256392860D-05 4.506012800D-08-1.132433769D-11 0.000000000D+00-1.166639785D+05 2.412828097D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -1.535782413D+06-1.464549001D+02 2.329419844D+01-1.393970317D-03 3.710672130D-07 -4.721321560D-11 2.336301924D-15 0.000000000D+00-1.223692301D+05-9.460180910D+01 CCL2FCF3 1,1-DiChlorotetrafluoroethane FC-114A Burcat G3B3 HF298= -225.552 kcal 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -943709.568 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -3.912596210D+03 2.803657095D+02-3.849929750D+00 1.073157372D-01-2.262130696D-04 8.193114500D-08 3.969237670D-10 0.000000000D+00-1.170761158D+05 4.361879680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -2.532690796D+04 2.871425536D+02 1.268163653D+00 5.862892890D-02-7.490262910D-05 4.726422480D-08-1.203900749D-11 0.000000000D+00-1.176324299D+05 2.323490202D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -1.523978487D+06-4.688198980D+01 2.299228605D+01-1.229191994D-03 3.292018620D-07 -4.202253420D-11 2.083504587D-15 0.000000000D+00-1.242777170D+05-9.291268770D+01 C2Cl3F3 CCL2F-CF2CL HF298=-174.999+/-2 kcal G3B3 Burcat G3B3 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -732195.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -5.229785420D+03 3.428589640D+02-4.785933190D+00 1.096875551D-01-1.091847835D-04 -6.713269790D-07 1.775487394D-09 0.000000000D+00-9.200455400D+04 4.848435230D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -2.767152331D+04 3.777163070D+02 3.766005460D-01 6.820328580D-02-9.703458340D-05 6.678177600D-08-1.813834620D-11 0.000000000D+00-9.271712130D+04 2.782838528D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -9.400622320D+05-4.119205120D+02 2.243899515D+01-6.861572660D-04 1.544326059D-07 -1.728244800D-11 7.722545530D-16 0.000000000D+00-9.511696500D+04-8.779256140D+01 C2Cl3F3 CCl3-CF3 HF298=-181.440+/-2 kcal G3B3 Burcat 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -759144.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 -5.033566310D+03 4.059489150D+02-8.856242740D+00 1.924819882D-01-8.303317500D-04 2.138787375D-06-2.323463932D-09 0.000000000D+00-9.534540320D+04 6.227326880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 2.211342151D+04-4.551646500D+02 5.996371630D+00 4.841653830D-02-6.358484710D-05 4.090163790D-08-1.060235653D-11 0.000000000D+00-9.208995640D+04-2.239457060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 -1.549957751D+06 2.839895519D+02 2.288258868D+01-1.210168517D-03 3.277883640D-07 -4.203624580D-11 2.088889805D-15 0.000000000D+00-1.040299700D+05-9.026502430D+01 C2Cl4 Tetrachloroethylene HF298=-5.034 kcal Burcat G3B3 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -21064.348 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 -5.821898980D+03 4.158580080D+02-7.790140830D+00 1.615966138D-01-6.791370520D-04 1.598431875D-06-1.556882412D-09 0.000000000D+00-6.205198010D+03 5.774956220D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 4.940446670D+04-1.030763621D+03 1.098508036D+01 1.645945662D-02-2.178412229D-05 1.410593520D-08-3.663931630D-12 0.000000000D+00-3.353235260D+02-2.878634227D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 -3.067008915D+05-1.128336557D+03 1.681089243D+01-3.159107946D-04 6.850908950D-08 -7.749796920D-12 3.556100470D-16 0.000000000D+00-1.944193938D+03-5.966771040D+01 C2Cl5 Pentachloroethane HF298=5.254+/-2 kcal Burcat G3B3 3 T03/10 C 2.00CL 5.00 0.00 0.00 0.00 0 201.2849000 21982.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 -2.347098082D+03 2.669569212D+02-5.994845710D+00 1.875475558D-01-9.269788780D-04 2.620125855D-06-3.072786851D-09 0.000000000D+00-9.781323270D+02 5.182820040D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 8.290547340D+04-1.439815474D+03 1.360477578D+01 2.287267057D-02-3.773736280D-05 2.821963474D-08-8.104104930D-12 0.000000000D+00 6.334037840D+03-3.864899580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 -6.638868270D+05 3.221657150D+02 1.775607039D+01 1.075887184D-04-2.638454040D-08 3.315840890D-12-1.659225254D-16 0.000000000D+00-6.489877170D+03-5.464749040D+01 C2Cl6 HexaChloroEthane Burcat G3B3 calc HF298=-162.11 kJ 3 A 4/05 C 2.00CL 6.00 0.00 0.00 0.00 0 236.7376000 -162110.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 -7.419377350D+03 5.565139830D+02-1.355599120D+01 2.899827521D-01-1.457610021D-03 4.043642730D-06-4.575996600D-09 0.000000000D+00-2.449833630D+04 7.972754020D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 1.298158081D+05-2.179787831D+03 1.808668441D+01 2.376179685D-02-4.173207090D-05 3.249070910D-08-9.594698150D-12 0.000000000D+00-1.278194441D+04-6.609499010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 7.177121300D+05-3.972720870D+03 2.547985588D+01-1.470743130D-03 2.230801200D-07 -1.503137506D-11 2.965148294D-16 0.000000000D+00-2.363421067D+03-1.059727316D+02 C2D2 Acetylene-D2 HF298=53.22 kcal Burcat 1980 3 T11/09 C 2.00D 2.00 0.00 0.00 0.00 0 28.0496040 222672.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 5.771729500D+03-4.279292970D+02 1.603996067D+01-1.815956632D-01 1.312744459D-03 -4.190139750D-06 5.110496450D-09 0.000000000D+00 2.681379169D+04-4.490333670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 1.472506333D+05-2.573978468D+03 1.814438735D+01-2.743920126D-02 4.082922550D-05 -2.771905732D-08 7.245198780D-12 0.000000000D+00 3.744103500D+04-7.946649240D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 1.410398118D+06-6.000760790D+03 1.435927441D+01-1.390849929D-03 2.854043699D-07 -3.102340524D-11 1.382442878D-15 0.000000000D+00 6.117785520D+04-6.930989840D+01 C2D2O Ketene-D2 HF298=9.54 kcal Burcat 1980 3 T11/09 C 2.00D 2.00O 1.00 0.00 0.00 0 44.0490040 39915.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 -3.663450380D+02-1.686897214D+01 5.970073510D+00-5.203413080D-02 5.409237190D-04 -2.007918001D-06 2.794619940D-09 0.000000000D+00 3.316489510D+03-3.041443182D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 8.036880520D+04-1.224541192D+03 9.364825870D+00 1.504758085D-04 7.038477330D-06 -6.372035250D-09 1.714065955D-12 0.000000000D+00 9.197974920D+03-2.729930148D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 1.105972793D+06-6.305814470D+03 1.722660858D+01-1.569566496D-03 3.291490520D-07 -3.635113690D-11 1.639035660D-15 0.000000000D+00 3.931701680D+04-8.278412530D+01 C2D4 Ethylene-D4 HF298=30.27 kJ Burcat 1980 3 T11/09 C 2.00D 4.00 0.00 0.00 0.00 0 32.0778080 30270.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 2.006454428D+03-1.241846186D+02 6.857679660D+00-2.876209720D-02 9.792930980D-05 1.651292294D-07-6.091219180D-10 0.000000000D+00 2.683786778D+03-7.770268150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 9.990571150D+04-9.206920770D+02 3.505293410D+00 1.987595508D-02-1.596932313D-05 8.212444850D-09-2.177385628D-12 0.000000000D+00 7.418800520D+03-4.102929480D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 1.407527632D+06-8.984740840D+03 2.201532503D+01-2.229196486D-03 4.663498210D-07 -5.137820820D-11 2.311275520D-15 0.000000000D+00 5.312490080D+04-1.192170372D+02 C2D4O Acetaldehyde-D4 HF298=-43.16 kcal Chao Wilhoit & Hall Therchim1980 41,41 3 T11/09 C 2.00D 4.00O 1.00 0.00 0.00 0 48.0772080 -180581.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 2.465304194D+03-1.370207767D+02 6.625676070D+00-2.367046154D-02 1.816683797D-04 -3.498327860D-07 2.816353992D-10 0.000000000D+00-2.289330678D+04-4.106648180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 9.462749170D+04-9.195381350D+02 3.898368760D+00 2.723990689D-02-2.595814219D-05 1.460693926D-08-3.796602190D-12 0.000000000D+00-1.833305395D+04 6.957223240D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 1.046217413D+06-8.301775020D+03 2.413015417D+01-2.105435367D-03 4.432157350D-07 -4.902727380D-11 2.210270452D-15 0.000000000D+00 2.215788401D+04-1.258866597D+02 C2D6 Ethane-D6 HF298=-110.60 kJ Burcat 1980 from C2H6 3 T11/09 C 2.00D 6.00 0.00 0.00 0.00 0 36.1060120 -110600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 2.976085255D+03-1.964094705D+02 8.980298730D+00-5.965249370D-02 3.257748880D-04 -6.219279310D-07 5.654208290D-10 0.000000000D+00-1.410454484D+04-1.561911489D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 1.854981665D+04 7.836559890D+02-9.617412840D+00 6.361147530D-02-6.716628140D-05 3.981964200D-08-1.025830627D-11 0.000000000D+00-1.714512354D+04 6.968410330D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 1.224286358D+06-1.065557155D+04 2.776306012D+01-1.213529093D-03 6.728742520D-08 6.486908940D-12-6.975455440D-16 0.000000000D+00 4.360260410D+04-1.574525459D+02 C2D6N2 Azomethane-D6 CD3N-NCD3 HF298=28.5 kcal Chao Wilhoit & Hall 3 T11/09 C 2.00D 6.00N 2.00 0.00 0.00 0 64.1194920 119244.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 -4.981214480D+03 4.537109300D+02-1.135876801D+01 2.290268056D-01-1.386905428D-03 4.445047230D-06-5.338292990D-09 0.000000000D+00 1.093199354D+04 6.646850610D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 -1.257206540D+05 3.220543860D+03-2.432913164D+01 1.240527561D-01-1.508974561D-04 9.607157210D-08-2.517970063D-11 0.000000000D+00-1.534179148D+03 1.532612042D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 4.618644760D+05-9.718109680D+03 3.403939320D+01-2.422278716D-03 5.047938400D-07 -5.526417590D-11 2.464135947D-15 0.000000000D+00 6.182731030D+04-1.860584949D+02 C2D6O dimethylether-D6 CD3OCD3 HF0=-45.9 kcal Burcat from CH3OCH3 Stull Westrum 3 T01/10 C 2.00D 6.00O 1.00 0.00 0.00 0 52.1054120 -208405.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 1.129441027D+03-3.825143560D+01 2.766305770D+00 5.618117090D-02-3.710422650D-04 1.308228161D-06-1.431063648D-09 0.000000000D+00-2.678224643D+04 9.146608050D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 5.934671950D+03 1.058945186D+03-9.996680180D+00 7.344529560D-02-8.408665920D-05 5.309066760D-08-1.423686735D-11 0.000000000D+00-3.071803836D+04 7.590337220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 1.337933123D+06-1.140874306D+04 3.165996230D+01-2.839176822D-03 5.926742570D-07 -6.488642720D-11 2.872773151D-15 0.000000000D+00 3.543778920D+04-1.755488203D+02 C2F4 TetraFluoroEthylene ATcT A HF298=-675.34+/-2.0 kJ 3 ATcT/A C 2.00F 4.00 0.00 0.00 0.00 0 100.0150128 -675340.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 3.042265559D+03-1.826446485D+02 8.116504010D+00-5.492560920D-02 6.086383760D-04 -2.146109658D-06 2.731143836D-09 0.000000000D+00-8.257060370D+04-7.834082090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 1.751041403D+03-3.011854699D+02 5.477017130D+00 2.318849075D-02-2.225600031D-05 1.014359582D-08-1.730778244D-12 0.000000000D+00-8.198858990D+04-2.119878618D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 -8.998271610D+04-2.790747823D+03 1.806900467D+01-8.295337540D-04 1.844746365D-07 -2.132053658D-11 9.962253940D-16 0.000000000D+00-7.075129560D+04-7.588452740D+01 C2F5 PentaFluooroethane Radical HF298=-215.565+/-2 kcal Burcat G3B3 3 T03/10 C 2.00F 5.00 0.00 0.00 0.00 0 119.0134160 -901923.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 2.492943654D+03-1.577817622D+02 7.537197020D+00-2.634702987D-02 3.780407990D-04 -1.262220111D-06 1.541866536D-09 0.000000000D+00-1.102133199D+05-3.278760670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 -6.567388820D+04 1.238753134D+03-6.488689510D+00 7.131048820D-02-9.389956540D-05 6.100568280D-08-1.582880191D-11 0.000000000D+00-1.162725024D+05 6.416720630D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 -6.357085820D+05-1.677181314D+03 2.044419007D+01-1.068689608D-03 2.345014243D-07 -2.608700849D-11 1.168463513D-15 0.000000000D+00-1.067293401D+05-8.338091150D+01 C2F6 HexaFluoroEthane ATcT A HF298=-1347.38+/-4.1 kJ 3 ATcT/A C 2.00F 6.00 0.00 0.00 0.00 0 138.0118192 -1347380.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -1.365220122D+03 8.578653510D+01 2.208310277D+00 2.077997890D-02 2.281344636D-04 -1.044789672D-06 1.494981284D-09 0.000000000D+00-1.647757422D+05 1.868200649D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -9.065244700D+04 1.647141402D+03-9.887055230D+00 8.997991150D-02-1.185851382D-04 7.688089070D-08-1.989065654D-11 0.000000000D+00-1.718867883D+05 8.016700840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -1.329540385D+06-3.920553560D+02 2.231617200D+01-6.896708310D-04 1.688819928D-07 -2.031100287D-11 9.647900690D-16 0.000000000D+00-1.702455374D+05-9.299024440D+01 C2F6O2 CF3O-OCF3 HF298=-350.048 kcal Burcat G3B3 3 T05/08 C 2.00F 6.00O 2.00 0.00 0.00 0 170.0106192 -1464605.016 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 24822.247 5.392244700D+00 1.902134058D-02-7.146902640D-06 9.679316650D-07-2.945692876D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00-1.791544380D+05 1.198640536D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 24822.247 1.514575208D-01 7.571966600D-02-9.430038720D-05 5.457249260D-08-1.185859236D-11 0.000000000D+00 0.000000000D+00 0.000000000D+00-1.788302595D+05 3.141925442D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 24822.247 2.094606725D+01 5.069736070D-03-2.070858060D-06 3.626396780D-10-2.294837892D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00-1.838577462D+05-7.257861540D+01 C2H ATcT HF298=568.056+/-0.3 kJ REF=ATcT A 3 T 5/10 C 2.00H 1.00 0.00 0.00 0.00 0 25.0293400 568056.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 -3.527428000D+03 2.008506787D+02-3.182503860D-01 2.155138812D-02 9.036752570D-05 -7.580761020D-07 1.361452802D-09 0.000000000D+00 6.636897090D+04 2.171934393D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 1.679230484D+04-5.595422590D+02 8.106207600D+00-7.664159530D-03 1.259504328D-05 -8.265510840D-09 2.101226248D-12 0.000000000D+00 6.939325960D+04-2.052127125D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 2.890763380D+06-8.656773490D+03 1.363586433D+01-1.774066215D-03 2.495539403D-07 -1.553736899D-11 2.522348310D-16 0.000000000D+00 1.221990836D+05-6.732112870D+01 C2H+ ATcT HF298=1697.1+/-0.317 kJ CAS # 29075-95-4 2 T 2/09 C 2.00H 1.00E -1.00 0.00 0.00 0 25.0287914 1697100.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 2.164660720D+04-5.944325970D+02 7.054346710D+00-4.007924960D-03 7.635809230D-06 -5.215376520D-09 1.304070797D-12 0.000000000D+00 2.055896063D+05-1.674302743D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 1.053340763D+06-3.925015360D+03 9.610695560D+00-6.440322420D-04 1.134706801D-07 -1.074282019D-11 4.226911410D-16 0.000000000D+00 2.268568733D+05-3.822808470D+01 C2H- ATcT HF298=274.776+/-0.493 kJ 2 T 2/09 C 2.00H 1.00E 1.00 0.00 0.00 0 25.0298886 274776.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 -7.852928620D+03-2.387537686D+02 5.567604310D+00-4.538914770D-04 3.101330769D-06 -2.351956321D-09 5.918126080D-13 0.000000000D+00 3.271891360D+04-7.967614110D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 9.493095780D+05-3.455735680D+03 8.979391090D+00-2.689320823D-04-1.749801081D-09 6.486905740D-12-4.768098420D-16 0.000000000D+00 5.295714060D+04-3.354529740D+01 C2HBr Bromoacetylene Martin & Burcat 2004 W2 3 T04/04 C 2.00BR 1.00H 1.00 0.00 0.00 0 104.9333400 282420.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11945.834 -2.612218331D+03 1.820549559D+02-1.020103874D+00 4.457495510D-02-1.296594299D-04 3.494913640D-07-5.210337330D-10 0.000000000D+00 3.194122880D+04 2.720350577D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11945.834 1.344253374D+05-2.232772242D+03 1.555132314D+01-1.425710194D-02 1.732202807D-05 -9.635269690D-09 2.051419825D-12 0.000000000D+00 4.300151590D+04-6.138312110D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11945.834 1.163876374D+06-4.455335660D+03 1.278527274D+01-6.594494590D-04 1.089247980D-07 -9.583628010D-12 3.473467180D-16 0.000000000D+00 5.909260930D+04-5.167065450D+01 C2HBr2 Dibromovinyl Radical Martin & Burcat 3 T02/04 C 2.00H 1.00BR 2.00 0.00 0.00 0 184.8373400 333590.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 4.932906980D+03-2.319617340D+02 5.869416680D+00 4.125564070D-02-3.826477050D-04 1.697982502D-06-2.644336719D-09 0.000000000D+00 3.913197440D+04-2.833572049D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 3.316444490D+04-3.811541480D+02 5.414663380D+00 1.789734583D-02-2.250229795D-05 1.502933166D-08-4.089860230D-12 0.000000000D+00 4.016553510D+04 2.888550955D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 7.264280130D+05-3.899353100D+03 1.512229255D+01-6.534439480D-04 1.158441224D-07 -1.100855835D-11 4.338842380D-16 0.000000000D+00 6.013206730D+04-5.610835090D+01 C2HBr3 Tribromoethylene Burcat (unpublished) 3 T02/04 C 2.00H 1.00BR 3.00 0.00 0.00 0 264.7413400 144180.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 5.355600630D+03-3.055752322D+02 8.816451360D+00-6.414376370D-04 3.257253200D-05 8.828365860D-08-3.480851910D-10 0.000000000D+00 1.619830364D+04-9.292591860D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 3.736211170D+04-5.349894140D+02 6.754593250D+00 2.422651129D-02-3.190252180D-05 2.161810605D-08-5.895798080D-12 0.000000000D+00 1.766555756D+04-2.758392412D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 5.640849850D+05-3.819887260D+03 1.811064320D+01-6.590022760D-04 1.183550270D-07 -1.138408336D-11 4.538041140D-16 0.000000000D+00 3.552475430D+04-6.961390060D+01 C2HBr4 1,1-2,2-TertraBromoethyl Radical CHBr2CBr2* Martin & Burcat JPC A 2004 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 218823.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 4.632646880D+03-3.384527330D+02 1.193509870D+01-2.015992223D-02 2.361455988D-04 -7.497643940D-07 9.041293350D-10 0.000000000D+00 2.457272574D+04-1.762217756D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 -1.189711587D+04 2.332235709D+02 4.042879660D+00 4.135554240D-02-5.635837370D-05 3.870471780D-08-1.062399744D-11 0.000000000D+00 2.233245612D+04 1.865536667D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 1.330971401D+06-6.830465270D+03 2.535267889D+01-3.118008383D-03 6.786536230D-07 -7.507901200D-11 3.343927560D-15 0.000000000D+00 6.195367320D+04-1.087149653D+02 C2HBr4 1,1-1,2-TertraBromoethyl Radical CBr3CHBr* Martin & Burcat JPC A 2004 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 243634.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 5.737426990D+03-3.440862500D+02 9.699230040D+00 2.238863812D-02-2.266975291D-05 5.353457060D-08-1.319194608D-10 0.000000000D+00 2.755059885D+04-1.210401909D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 3.696626600D+04-7.717982630D+02 1.138937576D+01 2.302568451D-02-3.325497660D-05 2.398127842D-08-6.844851700D-12 0.000000000D+00 2.965417076D+04-2.269407297D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 1.471919429D+06-6.860060640D+03 2.553452199D+01-3.211326490D-03 7.008436240D-07 -7.768510170D-11 3.465572580D-15 0.000000000D+00 6.544518040D+04-1.102093912D+02 C2HBr5 Pentabromo ethane Burcat (unpublished) 3 T02/04 C 2.00H 1.00BR 5.00 0.00 0.00 0 424.5493400 113093.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 1.237217807D+04-7.212719980D+02 1.635119491D+01 4.532096890D-03-1.504367730D-04 1.045114796D-06-1.910940474D-09 0.000000000D+00 1.282769702D+04-4.286252660D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 3.332471520D+04-4.507915790D+02 9.040141720D+00 3.738996840D-02-5.349282180D-05 3.828360990D-08-1.084372267D-11 0.000000000D+00 1.232703089D+04-9.097546570D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 1.510353076D+06-7.337810290D+03 2.816638871D+01-2.941899237D-03 6.281907920D-07 -6.853272860D-11 3.018391363D-15 0.000000000D+00 5.179593590D+04-1.240217611D+02 C2HCl ChloroAcetylen HF298=54.324 kcal Burcat G3B3 3 T05/08 C 2.00H 1.00CL 1.00 0.00 0.00 0 60.4820400 227291.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 -2.846896671D+03 1.978197497D+02-1.416621851D+00 4.879774210D-02-1.425711774D-04 3.319740350D-07-4.248091840D-10 0.000000000D+00 2.525588025D+04 2.766175087D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 1.227215509D+05-2.039734407D+03 1.445761028D+01-1.133067021D-02 1.312341062D-05 -6.711710120D-09 1.261040671D-12 0.000000000D+00 3.545973660D+04-5.641860950D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 1.184883814D+06-4.385949090D+03 1.252929707D+01-5.108207480D-04 6.976986260D-08 -4.613960350D-12 1.014066428D-16 0.000000000D+00 5.217399160D+04-5.112692030D+01 C2HCLF 1,1-ChloroFluoroVinyl Radical Burcat G3B3 calc HF298=101.872 kJ 3 A12/04 C 2.00H 1.00CL 1.00F 1.00 0.00 0 79.4804432 101872.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 1.111959021D+03-1.218311975D+02 8.947790870D+00-9.436211250D-02 8.402462080D-04 -2.850874332D-06 3.628864470D-09 0.000000000D+00 1.098936070D+04-7.718220540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 9.136532340D+04-1.440645502D+03 9.649494260D+00 8.968292090D-03-1.215303879D-05 8.627407730D-09-2.442366068D-12 0.000000000D+00 1.758284308D+04-2.669288347D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 7.401564100D+05-3.939993780D+03 1.497277572D+01-5.537119320D-04 8.850900000D-08 -7.484725390D-12 2.583427800D-16 0.000000000D+00 3.252392330D+04-5.997089030D+01 C2HClF2 1,1-ChlorodifluoroEthylene cis FC-1131 HF298=-323.569 kJ Gurvich 79 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323569.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 -2.511009230D+03 2.087317173D+02-2.283351344D+00 7.669008620D-02-2.786605875D-04 6.736263070D-07-6.529178160D-10 0.000000000D+00-4.139896930D+04 3.520453670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 -7.043979490D+03 4.210247300D+02-2.557911440D+00 5.155543820D-02-7.033653190D-05 4.822842630D-08-1.318674537D-11 0.000000000D+00-4.233513930D+04 3.993632990D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 2.989323305D+05-3.590330370D+03 1.786627739D+01-5.388158880D-04 8.785155250D-08 -7.519155050D-12 2.606698236D-16 0.000000000D+00-2.274997479D+04-7.534337590D+01 C2HClF2 1,2-ChlorodifluoroEthylene trans HF298=-323.103 kJ Gurvich 79 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323103.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 -6.594903080D+02 5.673291180D+01 2.350965180D+00 1.260527088D-02 1.336549085D-04 -5.892063590D-07 8.536836920D-10 0.000000000D+00-4.085854030D+04 1.714972521D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 -1.929046657D+03 3.061090182D+02-2.024737538D+00 5.030648840D-02-6.833159870D-05 4.652853000D-08-1.262957882D-11 0.000000000D+00-4.172526490D+04 3.671531690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 2.570715793D+05-3.472301460D+03 1.781907690D+01-5.310731530D-04 8.791509660D-08 -7.679200270D-12 2.735689224D-16 0.000000000D+00-2.348938577D+04-7.502739590D+01 C2HClF4 CF2CLCHF2 FC-124A Burcat G3B3 HF298=-217.112+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -908396.608 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -2.900155732D+03 1.889384937D+02-1.007962104D+00 6.680798660D-02-6.053153430D-05 -3.238596560D-07 8.518298190D-10 0.000000000D+00-1.122289091D+05 3.164396960D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -1.491547344D+05 2.340107696D+03-1.101431995D+01 7.973121050D-02-9.378495640D-05 5.574682750D-08-1.347234848D-11 0.000000000D+00-1.226227395D+05 9.100275350D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -5.494072550D+05-3.550774990D+03 2.487940968D+01-1.739744910D-03 4.029345580D-07 -4.726938370D-11 2.218453523D-15 0.000000000D+00-9.763082070D+04-1.134269553D+02 C2HClF4 CF3CHCLF FC-124 Burcat G3B3 HF298=-222.446+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -930714.064 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -1.091375746D+03 7.763784500D+01 1.609375904D+00 4.294141080D-02 2.958545236D-06 -2.554351609D-07 4.836638780D-10 0.000000000D+00-1.145200912D+05 2.074938229D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -1.219590139D+05 2.036897303D+03-1.026664134D+01 7.947573750D-02-9.470401480D-05 5.667685900D-08-1.374124519D-11 0.000000000D+00-1.236932683D+05 8.597079170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -8.774103860D+05-2.418441244D+03 2.358852113D+01-1.185773608D-03 2.806638387D-07 -3.352215910D-11 1.595888659D-15 0.000000000D+00-1.074292707D+05-1.040885279D+02 C2HCl2F3 CF3-CHCL2 FC-123 Burcat G3B3 HF298=-181.035+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -757450.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -1.223002718D+03 1.256951490D+02-9.284461620D-01 9.205938910D-02-3.641991160D-04 1.044068034D-06-1.271494363D-09 0.000000000D+00-9.388456560D+04 3.011466652D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -6.258129440D+04 1.180521794D+03-5.584428320D+00 7.081527970D-02-8.744882020D-05 5.433566790D-08-1.369735767D-11 0.000000000D+00-9.884669160D+04 6.014067570D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -9.181999380D+05-2.159809626D+03 2.359088278D+01-1.240342814D-03 3.003591435D-07 -3.635254170D-11 1.744897218D-15 0.000000000D+00-8.817215990D+04-1.022831103D+02 C2HCl2F3 CF2CL-CHCLF FC-123A Burcat G3B3 HF298=-171.944+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -719413.696 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -4.221252830D+03 2.964562865D+02-3.781507970D+00 1.070885807D-01-3.100111324D-04 4.575246410D-07-1.028591576D-10 0.000000000D+00-8.997002390D+04 4.464726410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -1.278369944D+05 2.191139321D+03-1.145222766D+01 8.977155770D-02-1.186042993D-04 7.788803690D-08-2.040780384D-11 0.000000000D+00-9.911009070D+04 9.383204150D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -5.126648240D+05-2.096525245D+03 2.216300295D+01-3.487619110D-04 5.845457700D-08 -5.120947830D-12 1.815313862D-16 0.000000000D+00-8.259441070D+04-9.120249140D+01 C2HCl2F3 CFCL2-CHF2 Burcat G3B3 HF298=-169.690+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -709982.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -5.593557750D+03 3.889321120D+02-6.742977670D+00 1.442542353D-01-5.089423340D-04 9.374504460D-07-5.405736830D-10 0.000000000D+00-8.912037830D+04 5.583083620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -1.142486355D+05 1.765160067D+03-7.054427750D+00 7.155623170D-02-8.584895460D-05 5.224959940D-08-1.297394862D-11 0.000000000D+00-9.624703120D+04 7.123117770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -7.164398160D+05-2.897149529D+03 2.449687322D+01-1.655432063D-03 3.969727020D-07 -4.768927680D-11 2.276304542D-15 0.000000000D+00-7.785816290D+04-1.074038199D+02 C2HCl3 Trichloroethylene HF298=-2.683 kcal Burcat G3B3 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -11225.672 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 -3.329556360D+02 8.905887420D+01-5.543085700D-01 7.912797330D-02-3.516105410D-04 1.036505172D-06-1.277674029D-09 0.000000000D+00-3.552285050D+03 2.827066375D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 3.207460250D+04-4.317615960D+02 4.755612030D+00 2.905771382D-02-3.773055040D-05 2.518080210D-08-6.774009210D-12 0.000000000D+00-1.205175211D+03 3.862968410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 5.929275060D+05-4.146788020D+03 1.819845851D+01-6.577441370D-04 1.130158173D-07 -1.038304804D-11 3.947112130D-16 0.000000000D+00 1.876144700D+04-7.493438970D+01 C2HCl4 TertraChloroethyl Radical CHCl2-CCl2* Burcat G3B3 calc HF298=21.824 kJ 3 A04/05 C 2.00H 1.00CL 4.00 0.00 0.00 0 166.8401400 21823.744 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 -7.574701770D+03 5.562291840D+02-1.175320597D+01 2.229994778D-01-1.133144167D-03 3.232364760D-06-3.758286910D-09 0.000000000D+00-1.587716295D+03 7.663080720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 2.023767980D+04-2.524016026D+02 4.321677220D+00 4.157897000D-02-5.494109750D-05 3.625348390D-08-9.643041670D-12 0.000000000D+00 1.412484788D+03 9.509021280D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 -2.006188962D+05-2.701072086D+03 2.130127793D+01-1.298434336D-03 2.630025954D-07 -2.750065822D-11 1.173496289D-15 0.000000000D+00 1.130558253D+04-8.538304190D+01 C2HCl5 Pentachloro ethane Burcat G3B3 calc HF298=-160.45 kJ 3 A04/05 C 2.00H 1.00CL 5.00 0.00 0.00 0 202.2928400 -160410.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 -5.427726820D+03 4.949246680D+02-1.333264176D+01 2.887244836D-01-1.671896357D-03 5.184801070D-06-6.352973530D-09 0.000000000D+00-2.348105730D+04 7.821051330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 4.101008270D+03 3.282240600D+02-4.889904870D-01 6.547438580D-02-9.100870770D-05 6.352159710D-08-1.773430748D-11 0.000000000D+00-2.322655312D+04 3.360129500D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 5.075054840D+05-6.159777270D+03 2.839131044D+01-3.314839910D-03 7.548897080D-07 -8.677940830D-11 3.993269560D-15 0.000000000D+00 9.375256910D+03-1.324574113D+02 C2HF2(E) DiFluoroEthylen Radical CHF=CF Zachariah et al. JPC 100 (1996),8737 3 T 6/02 C 2.00H 1.00F 2.00 0.00 0.00 0 63.0261464 -42500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 -4.335605430D+03 3.012909580D+02-3.717306950D+00 8.500098310D-02-3.612609530D-04 9.051590700D-07-9.369338820D-10 0.000000000D+00-7.669035800D+03 4.033150810D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 -7.011290910D+04 1.161857792D+03-4.412859400D+00 4.004923890D-02-4.762624620D-05 2.953352052D-08-7.486486470D-12 0.000000000D+00-1.206492678D+04 5.217826080D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 6.240426590D+05-4.311879500D+03 1.553523114D+01-8.444472000D-04 1.618557993D-07 -1.659409750D-11 7.034267530D-16 0.000000000D+00 1.689994231D+04-6.576705060D+01 C2HF5 PentaFluoroEthane Burcat G3B3 calc HF298=-1120.0 kJ 3 A 4/05 C 2.00H 1.00F 5.00 0.00 0.00 0 120.0213560 -1120000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 -2.533785305D+02 9.423281620D+00 4.090121910D+00 1.059735928D-03 2.897289838D-04 -1.215357536D-06 1.763995389D-09 0.000000000D+00-1.370056101D+05 1.106710459D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 -1.514737603D+05 2.698607531D+03-1.591958525D+01 9.847467120D-02-1.268450925D-04 8.226417550D-08-2.144350570D-11 0.000000000D+00-1.492501373D+05 1.147428955D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 3.775628960D+03-4.663766320D+03 2.501348153D+01-1.570852442D-03 3.293283320D-07 -3.574596240D-11 1.576263773D-15 0.000000000D+00-1.152532257D+05-1.167671119D+02 HCCN singlet HC**-CN Burcat G3B3 HF298=125.849+/-2 kcal 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 526552.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 -1.004324786D+03 5.510028320D+01 2.370647701D+00 3.153946998D-02-1.274985646D-04 2.457566108D-07-1.112208647D-10 0.000000000D+00 6.160005100D+04 1.138336827D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 -5.308394890D+04 8.675839890D+02-9.010127180D-01 2.184983050D-02-2.437902437D-05 1.480822516D-08-3.742198620D-12 0.000000000D+00 5.769349650D+04 3.257749470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 9.113930830D+05-4.105895870D+03 1.221280852D+01-6.764713150D-04 1.193485120D-07 -1.130798837D-11 4.450212000D-16 0.000000000D+00 8.595311520D+04-4.821951570D+01 HCCN Triplet H-C*=C=N* Burcat G3B3 HF298=113.896+/-2. kcal 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 476540.864 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 1.444722334D+02-6.506094590D+01 7.665558230D+00-8.032333890D-02 7.734741410D-04 -2.898715151D-06 3.983838040D-09 0.000000000D+00 5.600284850D+04-6.706673180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 5.202857670D+03-3.680133870D+02 6.640745630D+00 2.030950735D-03 2.265863705D-06 -3.371785520D-09 1.238915905D-12 0.000000000D+00 5.734445970D+04-9.902991560D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 1.051259397D+06-4.247029270D+03 1.217269228D+01-6.321939730D-04 1.064324156D-07 -9.644668980D-12 3.637334340D-16 0.000000000D+00 8.111242010D+04-4.854052810D+01 NCCHO HF298=10.545 kcal Burcat G3B3 calc (unpublished) 3 T06/04 C 2.00H 1.00N 1.00O 1.00 0.00 0 55.0354800 44120.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 -2.871303929D+03 2.388436734D+02-3.444771780D+00 1.027265465D-01-5.803570490D-04 1.788226593D-06-2.193997988D-09 0.000000000D+00 3.018929605D+03 3.667728430D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 -6.216839880D+03 1.457541882D+02 2.453363662D+00 1.629360013D-02-1.326140511D-05 6.436631530D-09-1.476985145D-12 0.000000000D+00 3.104590991D+03 1.473893214D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 1.371546533D+06-6.787620760D+03 1.720583365D+01-1.468679208D-03 2.935042212D-07 -3.120732516D-11 1.365286424D-15 0.000000000D+00 4.330806790D+04-8.064083020D+01 C2H(NO2) NitroAcetylene HCC-NO2 G3B3 calcc HF298=66.6 kcal Politzer JPC A 108 3 A 1/05 C 2.00H 1.00N 1.00O 2.00 0.00 0 71.0348800 278654.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.528136898D+03-2.885288256D+01 2.523027774D+00 4.333544530D-02-3.108153406D-04 1.494919919D-06-2.492062273D-09 0.000000000D+00 3.195550620D+04 1.291766048D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.037378870D+05-1.352212912D+03 7.992676400D+00 1.759715625D-02-2.052445455D-05 1.320941877D-08-3.553434690D-12 0.000000000D+00 3.855828300D+04-1.910378754D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.046685413D+06-5.923041610D+03 1.915075450D+01-9.531218150D-04 1.666660502D-07 -1.566759229D-11 6.121907720D-16 0.000000000D+00 6.489087950D+04-8.855584720D+01 NO2-HC=C*NO2 1,2-Dinitroethylene rad HF298=78.489 kcal Burcat G3B3 3 T 3/08 C 2.00H 1.00N 2.00O 4.00 0.00 0 117.0404200 328397.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 2.591776412D+03-2.057697611D+02 8.864261580D+00-3.781222990D-03 4.227622850D-05 3.791387260D-07-1.065042332D-09 0.000000000D+00 3.757062290D+04-8.627550070D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 -7.308761040D+04 1.672483381D+03-1.032413791D+01 8.917090520D-02-1.098929510D-04 6.766674140D-08-1.676991475D-11 0.000000000D+00 2.968256587D+04 8.634819450D+01 1000.000 3500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 6.609278220D+04-5.579254610D+03 2.893146875D+01-2.433384282D-03 5.195322610D-07 -5.694410010D-11 2.527909528D-15 0.000000000D+00 6.323378750D+04-1.372225784D+02 HCCO Ketenyl rad. HF298=178.24 kJ REF=ATcT A 2005 Szalay,2005 Jacox,1998 p156. 3 T 4/09 H 1.00C 2.00O 1.00 0.00 0.00 0 41.0287400 178242.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 4.471092490D+03-3.284621700D+02 1.352790005D+01-1.364288498D-01 9.735570570D-04 -3.059005685D-06 3.690713520D-09 0.000000000D+00 2.106699572D+04-3.134427583D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 7.016520660D+04-1.172664800D+03 9.501204160D+00-2.454478263D-03 5.342604350D-06 -3.660407630D-09 8.996240410D-13 0.000000000D+00 2.559008668D+04-2.751164688D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 1.088558596D+06-4.483467930D+03 1.244931450D+01-6.268550130D-04 1.089564140D-07 -1.101674967D-11 5.572653560D-16 0.000000000D+00 4.662879090D+04-5.088057430D+01 C2H2+ Acetylen Ion Table calcd. by Ruscic ATcT A HF298=318.88+/-0.067 kcal 2 T 7/06 C 2.00H 2.00E -1.00 0.00 0.00 0 26.0367314 1334193.920 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9639.936 2.536027054D+05-2.973183252D+03 1.448968060D+01-1.152085183D-02 1.332968644D-05 -6.677304490D-09 1.226842041D-12 0.000000000D+00 1.743431344D+05-6.279707140D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9639.936 9.618894400D+05-4.132509310D+03 1.069718634D+01 9.775444890D-04-4.460023010D-07 7.402030280D-11-3.656736520D-15 0.000000000D+00 1.837532228D+05-4.495800070D+01 C2H2Br2 DiBromoethylene-trans Burcat G3B3 HF298=23.73 kcal 3 T 5/08 C 2.00H 2.00BR 2.00 0.00 0.00 0 185.8452800 99286.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 2.652404374D+03-4.680933460D+01 5.409201270D-01 1.062665885D-01-7.914025560D-04 2.965448609D-06-4.144956590D-09 0.000000000D+00 1.040038940D+04 1.994172571D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 -3.118732606D+04 8.653727510D+02-3.695485390D+00 4.647129340D-02-5.969395080D-05 4.016459330D-08-1.090953707D-11 0.000000000D+00 6.395659220D+03 4.999748590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 1.503138942D+06-6.955211250D+03 1.942509612D+01-9.336303250D-04 1.426288651D-07 -1.127525183D-11 3.517504310D-16 0.000000000D+00 5.045100910D+04-8.861613610D+01 C2H2Br4 1,1,2,2-TetraBromoethane Burcat G3B3 HF298=7.82 kcal 3 T 5/08 C 2.00H 2.00BR 4.00 0.00 0.00 0 345.6532800 32718.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 6.991185220D+03-3.546748390D+02 8.024521630D+00 6.461743890D-02-4.813965890D-04 1.948609068D-06-2.873150300D-09 0.000000000D+00 2.456748717D+03-8.362893180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 -6.131773910D+04 1.211967931D+03-3.121795831D+00 6.304327010D-02-8.413527620D-05 5.781646010D-08-1.593227485D-11 0.000000000D+00-4.410528040D+03 5.394202040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 2.317615760D+06-1.043835229D+04 2.968708603D+01-3.372868920D-03 6.991016350D-07 -7.479609970D-11 3.247341450D-15 0.000000000D+00 6.185273780D+04-1.438424050D+02 CHCL=CH* Burcat G3B3 calc. HF298=65.671 kcal 3 A 8/05 C 2.00H 2.00CL 1.00 0.00 0.00 0 61.4899800 274767.464 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 -5.482272030D+02 3.351023420D+01 3.360466020D+00 2.639980437D-03 1.892222120D-05 1.278392709D-07-3.732426500D-10 0.000000000D+00 3.148964680D+04 1.143013004D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 4.925550270D+04-4.186316010D+02 2.206310563D+00 2.531034179D-02-3.414513470D-05 2.437903256D-08-6.945611260D-12 0.000000000D+00 3.407113430D+04 1.256369941D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 1.591893593D+06-6.572857800D+03 1.611616762D+01-8.058388360D-04 1.139675003D-07 -7.967271830D-12 1.980388369D-16 0.000000000D+00 7.056178150D+04-7.352591910D+01 CH2=CCL2 1,1 Dichloroethylene HF298=2.2+/-1.4 kJ Webbook 2000 3 T10/10 C 2.00H 2.00CL 2.00 0.00 0.00 0 96.9426800 2200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 -1.700605013D+03 8.975332260D+01 2.828783542D+00-1.082984078D-02 2.982147751D-04 -1.124696942D-06 1.503785111D-09 0.000000000D+00-1.727513887D+03 1.582490391D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 4.664317910D+04-5.837106060D+02 3.788512040D+00 2.805004827D-02-3.557635620D-05 2.423597897D-08-6.714504400D-12 0.000000000D+00 1.640095672D+03 4.417158940D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 1.456789829D+06-7.069797770D+03 1.985716633D+01-1.189270833D-03 2.109884930D-07 -2.005521681D-11 7.904018610D-16 0.000000000D+00 3.919738510D+04-9.461001860D+01 C2H2Cl3 1,1,1-Trichloroethane radical Burcat G3B3 HF298=17.176 kcal 3 T 8/08 C 2.00H 2.00CL 3.00 0.00 0.00 0 132.3953800 71864.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 -8.211007630D+03 5.833390690D+02-1.123381782D+01 1.653202461D-01-5.633492620D-04 1.058614192D-06-7.933051090D-10 0.000000000D+00 4.556867710D+03 7.373032420D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 3.953862950D+04-8.296210540D+02 7.258074070D+00 3.454697320D-02-5.229066990D-05 3.859677030D-08-1.104382024D-11 0.000000000D+00 1.019413346D+04-1.237289320D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 1.061433894D+06-4.921852600D+03 2.049266963D+01-3.797201680D-04 2.267283376D-08 2.315069739D-12-2.736374262D-16 0.000000000D+00 3.371503750D+04-8.850157070D+01 C2H2F2 1,1 DiFluoroethylene Gurvich,1991 HF298=-336.4+/-4 kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -336400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 3.863475060D+03-2.822023679D+02 1.213245342D+01-1.150591172D-01 7.951722010D-04 -2.272354093D-06 2.547853319D-09 0.000000000D+00-4.107119010D+04-2.402367947D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 3.629904640D+04-1.525540113D+02-6.511988010D-01 3.844715290D-02-4.777957090D-05 3.158840363D-08-8.522908780D-12 0.000000000D+00-4.061942280D+04 2.579833878D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 1.467562283D+06-7.581205180D+03 2.016222600D+01-1.292963501D-03 2.313040404D-07 -2.218294569D-11 8.823901970D-16 0.000000000D+00 1.378041556D+03-1.005481325D+02 C2H2F2 cis-DiFluoroEthylene Gurvich,1991 HF287=-306.4+/-5. kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -306500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 -2.115462509D+02 4.957358570D+01 1.692705616D+00 3.911588830D-02-2.482906285D-04 1.002570103D-06-1.415555189D-09 0.000000000D+00-3.851327880D+04 1.614044632D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 -6.286254670D+04 1.545872687D+03-1.013865480D+01 6.117946410D-02-7.625229350D-05 4.984717720D-08-1.325846339D-11 0.000000000D+00-4.499682740D+04 7.965130060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 1.411303353D+06-7.639075480D+03 2.016295184D+01-1.280876337D-03 2.265435464D-07 -2.144850085D-11 8.413236680D-16 0.000000000D+00 5.175626060D+03-1.005836769D+02 C2H2F2 trans-DiFluoroEthylene Gurvich,1991 HF298=-303.6+/-5 kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -303600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 -4.335418010D+03 2.737050739D+02-2.224273103D+00 5.792743840D-02-1.736257851D-04 2.759529626D-07-4.400309040D-11 0.000000000D+00-3.898441490D+04 3.389833080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 -1.039163020D+05 1.939584127D+03-1.092994874D+01 6.134250840D-02-7.469611260D-05 4.785499530D-08-1.251227641D-11 0.000000000D+00-4.681043020D+04 8.504245490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 1.452325436D+06-7.675216720D+03 2.021430428D+01-1.309218665D-03 2.342044291D-07 -2.245813433D-11 8.931373570D-16 0.000000000D+00 5.834070480D+03-1.009136760D+02 C2H2F3 1,1,1-TrifluoroEthyl CF3CH2* HF298=-123.6 kcal Chen Rauk Tschuikov-Roux 3 T 5/10 C 2.00H 2.00F 3.00 0.00 0.00 0 83.0324896 -517142.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 -3.099961512D+02-2.593390250D+01 7.078153370D+00-6.959155970D-02 7.471721370D-04 -2.671314929D-06 3.551775130D-09 0.000000000D+00-6.404951220D+04-2.900186293D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 -2.040969548D+04 4.902207560D+02-2.686444997D+00 5.114526560D-02-6.458993170D-05 4.248333870D-08-1.131917523D-11 0.000000000D+00-6.603936110D+04 4.005176820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 1.260058169D+06-7.196053820D+03 2.248052590D+01-1.245063150D-03 2.241563249D-07 -2.162491357D-11 8.649555210D-16 0.000000000D+00-2.387825916D+04-1.095199526D+02 C2H2F4 CF3-CFH2 1,1,1,2 TetraFluoroEthane HFC-134a Zachariah 1996 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -913300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 1.126052808D+03-8.128232020D+01 5.848936590D+00-1.694763396D-02 3.011967478D-04 -1.047574273D-06 1.415941580D-09 0.000000000D+00-1.116171330D+05 2.541986397D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 -1.283973875D+05 2.529316853D+03-1.630989335D+01 9.601052750D-02-1.231423322D-04 8.059691160D-08-2.125747297D-11 0.000000000D+00-1.231516473D+05 1.148420252D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 5.168435080D+05-6.103534560D+03 2.457199159D+01-7.746286500D-04 9.435001330D-08 -6.570150990D-12 2.083024595D-16 0.000000000D+00-8.054164820D+04-1.191500403D+02 C2H2F4 CHF2-CHF2 1,1,2,2 TetraFluoroEthane HFC-134 Zachariah 1996 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -883300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 2.969174082D+02 1.003033845D+01 2.339912220D+00 4.496831970D-02-1.456859413D-04 3.873582560D-07-3.762588070D-10 0.000000000D+00-1.082891978D+05 1.475527029D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 -2.375905832D+05 4.175886520D+03-2.432149737D+01 1.115957395D-01-1.386857006D-04 8.839484900D-08-2.280263654D-11 0.000000000D+00-1.274726331D+05 1.610619314D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 7.933510980D+05-7.141667700D+03 2.542974515D+01-1.090808727D-03 1.362200159D-07 -7.925687190D-12 1.357819787D-16 0.000000000D+00-7.040459930D+04-1.263670737D+02 CH2CN Methyl-Cyanid Radical MELIUS A66S 3 T01/03 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 257776.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 -2.100455061D+03 1.025029481D+02 2.814725636D+00-1.245952654D-02 3.025178153D-04 -1.324826167D-06 2.008709315D-09 0.000000000D+00 2.913826790D+04 1.311707214D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 -3.693721460D+03 7.902406330D+01 2.022406508D+00 1.957375619D-02-2.106660784D-05 1.343219698D-08-3.666510380D-12 0.000000000D+00 2.922887882D+04 1.447901336D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 1.745376887D+06-7.458452000D+03 1.720148106D+01-1.341338527D-03 2.468771780D-07 -2.437053814D-11 9.977513240D-16 0.000000000D+00 7.384960760D+04-8.321026210D+01 CH2NC Methylene Isocyanate radical Janoshchek & Rossi Int J Chem Kin 36,2004,661 3 A12/04 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 358230.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 -3.343233910D+03 2.092116186D+02-6.000070670D-01 3.711717460D-02-1.986677730D-05 -3.205013350D-07 7.437433370D-10 0.000000000D+00 4.087517110D+04 2.617671553D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 -4.857828990D+04 6.475317090D+02 8.128495810D-02 2.128747218D-02-2.092883102D-05 1.215971750D-08-3.057823672D-12 0.000000000D+00 3.842453550D+04 2.679198230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 2.039433927D+06-8.117870280D+03 1.731240468D+01-1.298527013D-03 2.255518692D-07 -2.103452124D-11 8.147068920D-16 0.000000000D+00 9.050567890D+04-8.465337300D+01 NCCH2O Cyanomethoxy Radical Burcat G3B3 calc HF298=41.974 kcal 3 T06/04 C 2.00H 2.00N 1.00O 1.00 0.00 0 56.0434200 175619.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 -1.094898324D+03 1.051460934D+02 5.062404610D-01 4.609226230D-02-1.879320872D-04 5.527306810D-07-6.561938250D-10 0.000000000D+00 1.919651923D+04 2.228315842D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 -4.477372260D+04 9.198134740D+02-3.977420890D+00 4.139075280D-02-4.852325350D-05 3.147384853D-08-8.507409550D-12 0.000000000D+00 1.544781515D+04 4.884943970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 1.867413796D+06-8.951713600D+03 2.126257158D+01-1.747533743D-03 3.333789210D-07 -3.399257430D-11 1.432755583D-15 0.000000000D+00 7.176889440D+04-1.073323114D+02 NCCH2OO NC-CH2-OO* Radical Burcat G3B3 calc. HF298=42.54 kcal 3 T06/04 C 2.00H 2.00N 1.00O 2.00 0.00 0 72.0428200 177987.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 3.502747330D+02-5.453753890D+01 6.347631150D+00-2.330136812D-02 3.455363250D-04 -1.407136019D-06 2.137051847D-09 0.000000000D+00 1.959747647D+04 1.094181709D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 -1.211140493D+05 2.166460633D+03-1.063329700D+01 6.474487520D-02-7.715240020D-05 4.921527740D-08-1.292604736D-11 0.000000000D+00 9.540090430D+03 8.847212860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 1.889424824D+06-9.590161270D+03 2.445803095D+01-1.758813163D-03 3.263868120D-07 -3.245025900D-11 1.336754104D-15 0.000000000D+00 7.482320530D+04-1.237331717D+02 C2H2(NO2)2 DI-NITRO-ETHYLENE trans HF298=9.788 kcal Burcat G3B3 3 A 5/05 C 2.00H 2.00N 2.00O 4.00 0.00 0 118.0483600 40952.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 3.165527440D+03-2.163988341D+02 7.947824130D+00 2.202744917D-02-1.676425853D-04 1.037985775D-06-1.755598815D-09 0.000000000D+00 3.066587512D+03-7.437870060D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 -2.384723639D+05 4.519835370D+03-2.795201421D+01 1.364147679D-01-1.649464277D-04 1.011738275D-07-2.509873402D-11 0.000000000D+00-1.808666957D+04 1.823061425D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 7.672256000D+05-9.234021290D+03 3.475932560D+01-2.968088795D-03 6.108455640D-07 -6.535420630D-11 2.850072874D-15 0.000000000D+00 5.001111370D+04-1.800642358D+02 HCC-OH Ethynol HCCOH HF298=22.3+/-4.37 kcal Allendorf Melius BAC/MP4 2002 3 T12/09 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 93303.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 -1.145557220D+03 3.450438570D+01 4.773920250D+00-4.144271490D-02 5.248173810D-04 -2.056672983D-06 2.894985289D-09 0.000000000D+00 9.517428060D+03 4.457667360D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 3.072995316D+04-5.563485220D+02 5.918352850D+00 1.209227333D-02-1.522879806D-05 1.149523885D-08-3.484762530D-12 0.000000000D+00 1.230610349D+04-8.423521710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 2.039815202D+06-7.419054970D+03 1.636638914D+01-8.199433680D-04 1.055383583D-07 -6.145118640D-12 8.661251350D-17 0.000000000D+00 5.479608820D+04-7.824653250D+01 C2H2O2 Ketene-ol OHCH=C=O HF298=-37.084+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -155159.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 2.122305172D+03-1.116263400D+02 5.671972190D+00-3.479402170D-03 5.969142340D-05 -5.878321910D-08-8.953377780D-11 0.000000000D+00-1.992705980D+04 1.045460925D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 -4.860946640D+04 9.124995850D+02-3.146449625D+00 3.798464640D-02-4.410338930D-05 2.789904647D-08-7.276809220D-12 0.000000000D+00-2.443561063D+04 4.577377190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 1.938065639D+06-8.235346860D+03 1.940166077D+01-1.021698586D-03 1.490302436D-07 -1.109221465D-11 3.158663949D-16 0.000000000D+00 2.846851429D+04-9.377333210D+01 C2H2O2 Ethene-di-ol HF298=-6.681+/-2 kcal REF=Elke Goos G3B3 3 T12/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -27953.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 -7.968608210D+03 5.512788340D+02-9.881915880D+00 1.663775758D-01-7.541996990D-04 1.765695965D-06-1.625820679D-09 0.000000000D+00-7.036290250D+03 6.877742870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 -8.751466250D+04 1.174230109D+03-1.618296769D+00 3.285247220D-02-3.772793590D-05 2.381913591D-08-6.170239180D-12 0.000000000D+00-1.103433409D+04 4.348731290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 2.175362281D+06-8.040997070D+03 1.866134207D+01-5.932389340D-04 3.665749980D-08 3.110207573D-12-3.843417670D-16 0.000000000D+00 4.346013140D+04-8.372363210D+01 C2H2O4 HO-CO-CO-OH OXALIC Acid Dorofeeva et al JPCRD 30 (2001),475. 3 T 5/03 C 2.00H 2.00O 4.00 0.00 0.00 0 90.0348800 -731800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.065 1.820990731D+03-1.533267529D+02 9.663677350D+00-7.732872810D-02 6.831782370D-04 -2.050493739D-06 2.271184078D-09 0.000000000D+00-8.963328310D+04-1.067498287D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.065 3.111073208D+04-4.011746360D+02 3.229060890D+00 3.727998910D-02-3.991470870D-05 2.276230039D-08-5.354407840D-12 0.000000000D+00-8.793426480D+04 9.466587740D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.065 2.002528183D+06-9.733382340D+03 2.662275940D+01-1.434440102D-03 1.853910697D-07 -1.085296800D-11 1.667062846D-16 0.000000000D+00-3.427905070D+04-1.355610688D+02 C2H2O2 Oxyranone CH2(-O-)-C=O Burcat G3B3 calc HF=-42.523 kcal 3 A 3/05 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -177916.232 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 2.421349112D+03-1.789012046D+02 9.201509510D+00-7.403914030D-02 5.151077290D-04 -1.513314534D-06 1.848746823D-09 0.000000000D+00-2.224546835D+04-1.233133110D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 -6.532311920D+04 1.627658379D+03-1.131276654D+01 6.269898200D-02-7.750192520D-05 5.061494020D-08-1.349333178D-11 0.000000000D+00-2.971391996D+04 8.562479210D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 1.615504550D+06-8.453546810D+03 2.058694921D+01-1.406035669D-03 2.478390926D-07 -2.339124419D-11 9.148129730D-16 0.000000000D+00 2.580234458D+04-1.052354114D+02 C2H3 Vinyl Radical. HF298=296.58+/-0.9 kJ from ATcT A 3 ATcT/A C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 296580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 -2.922284245D+02 2.781567642D+01 2.970573713D+00 1.891567683D-02-1.794959839D-04 8.011000790D-07-1.142919872D-09 0.000000000D+00 3.432417660D+04 8.782026700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 -5.270888700D+04 1.344532354D+03-7.986780480D+00 4.379583700D-02-5.421840800D-05 3.667092730D-08-1.011648829D-11 0.000000000D+00 2.867877682D+04 6.686971470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 2.553048273D+06-9.892565200D+03 1.795973155D+01-1.384212823D-03 2.183717030D-07 -1.806549427D-11 6.030168790D-16 0.000000000D+00 9.455440350D+04-9.463460830D+01 C2H3+ Vinylium FROM ORIGINAL ATcT A tables 2 ATcT/A C 2.00H 3.00E -1.00 0.00 0.00 0 27.0446714 1122390.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 1.607381577D+05-2.041555104D+03 1.241283252D+01-7.721657400D-03 1.409085814D-05 -9.106449140D-09 2.126444466D-12 0.000000000D+00 1.436976135D+05-4.781122620D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 2.986773191D+06-1.088989861D+04 1.979215390D+01-2.357481771D-03 4.161033220D-07 -2.665180805D-11 2.134014753D-16 0.000000000D+00 2.002979794D+05-1.072429380D+02 C2H3- ion HF298=226.256 kJ REF=ATcT A 2005 3 T 1/09 C 2.00H 3.00E 1.00 0.00 0.00 0 27.0457686 226583.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 -4.980172700D+02 3.741910970D+01 2.869749925D+00 1.738969856D-02-1.408069992D-04 5.417600590D-07-6.560608060D-10 0.000000000D+00 2.589214559D+04 8.766392550D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 -1.031833498D+05 2.048401875D+03-1.096599932D+01 4.640322510D-02-5.104905410D-05 3.157242625D-08-8.281630160D-12 0.000000000D+00 1.683403600D+04 8.434745470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 2.077085326D+06-9.677871960D+03 1.888448045D+01-2.015256154D-03 3.952822250D-07 -4.131332220D-11 1.779765542D-15 0.000000000D+00 8.347393630D+04-1.013251202D+02 C2H3Br Bromoethylene HF298=74.07+/-1.18 kJ REF+ATcT A 3 T 4/07 C 2.00H 3.00BR 1.00 0.00 0.00 0 106.9492200 74070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 -4.038023700D+02 1.479566630D+01 4.156801660D+00-1.282924574D-02 1.652908654D-04 -4.985507820D-07 6.204587440D-10 0.000000000D+00 7.390529070D+03 9.168968540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 -5.831700020D+04 1.318953692D+03-8.072728850D+00 5.238934520D-02-6.495499160D-05 4.321638450D-08-1.169807861D-11 0.000000000D+00 1.770394366D+03 7.013112680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 2.469969801D+06-1.022363502D+04 2.111140284D+01-1.423442567D-03 2.241744096D-07 -1.851956416D-11 6.174359170D-16 0.000000000D+00 6.849691960D+04-1.090339928D+02 CH2Br-COOH Bromoacetic acid Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 2.00H 3.00O 2.00BR 1.00 0.00 0 138.9480200 -383500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 1.261205546D+03-9.948938450D+01 6.855649360D+00-1.725697179D-02 2.173333077D-04 -6.379631350D-07 7.678927150D-10 0.000000000D+00-4.784672990D+04 7.685597190D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 -7.654774610D+04 1.625744210D+03-9.232480470D+00 6.851046540D-02-8.341205030D-05 5.389802050D-08-1.421772901D-11 0.000000000D+00-5.529903430D+04 8.099143430D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 2.219803717D+06-1.058070449D+04 2.653209586D+01-1.191187291D-03 1.189897631D-07 -3.431268920D-12-1.437345521D-16 0.000000000D+00 1.319089350D+04-1.347708927D+02 CH3CBr3 1,1,1-Tribromoethane CH3CBr3 Burcat G3B3 HF298=0.76 kcal 3 T 5/08 C 2.00H 3.00BR 3.00 0.00 0.00 0 266.7572200 3179.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 -3.428712010D+03 3.308289060D+02-8.233581950D+00 1.950406056D-01-9.870446140D-04 2.772752205D-06-3.221464400D-09 0.000000000D+00-2.980540269D+03 5.826436590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 -1.411707296D+05 1.935911170D+03-5.584508780D+00 5.855879810D-02-6.750036770D-05 4.094682540D-08-1.015149567D-11 0.000000000D+00-1.153858394D+04 6.543813740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 1.720055479D+06-8.584994220D+03 2.610703970D+01-1.402045880D-03 2.462559754D-07 -2.322934124D-11 9.100864680D-16 0.000000000D+00 4.691718020D+04-1.258635006D+02 C2H3CL ChloroEthylene HF298 ATcT A 2005. Gurvich,1991 3 ATcT/A C 2.00H 3.00CL 1.00 0.00 0.00 0 62.4979200 37872.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 3.722977050D+01-1.539552324D+01 4.880044060D+00-1.917109754D-02 1.696600637D-04 -4.338641110D-07 5.011620350D-10 0.000000000D+00 3.167895300D+03 4.938422210D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 -4.345645830D+04 1.241756796D+03-8.699681730D+00 5.558577390D-02-7.029940020D-05 4.751804890D-08-1.305459661D-11 0.000000000D+00-2.009308473D+03 7.140002560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 2.267340655D+06-1.000243919D+04 2.133189198D+01-1.598789596D-03 2.746727745D-07 -2.518626075D-11 9.542560860D-16 0.000000000D+00 6.228435850D+04-1.116581493D+02 CH2Cl-COOH Chloroacetic acid Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 2.00H 3.00O 2.00CL 1.00 0.00 0 94.4967200 -427600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 -3.392547970D+02 1.110122279D+01 4.080429330D+00 1.149532023D-02 6.303729890D-05 -2.452895771D-07 3.802809800D-10 0.000000000D+00-5.346709320D+04 1.118838521D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 -1.100242123D+05 2.138158840D+03-1.211980092D+01 7.474046480D-02-9.031926690D-05 5.783008220D-08-1.512992611D-11 0.000000000D+00-6.299719190D+04 9.605452030D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 2.123118360D+06-1.049379479D+04 2.647064535D+01-1.203394050D-03 1.411322273D-07 -8.179337050D-12 1.599402308D-16 0.000000000D+00 7.155960020D+03-1.358236627D+02 CH3CCl3 1,1,1-Trichloroethane Ruscic & Burcat B3LYP-G3 + HF298 Manion 3 T11/03 C 2.00H 3.00CL 3.00 0.00 0.00 0 133.4033200 -144600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 -1.123619596D+04 8.008208710D+02-1.732195899D+01 2.482476384D-01-1.129814532D-03 2.856488509D-06-2.995963104D-09 0.000000000D+00-2.211723934D+04 9.671433900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 -1.190579028D+05 1.655871399D+03-6.325616580D+00 6.305079060D-02-7.580483860D-05 4.758802030D-08-1.212975508D-11 0.000000000D+00-2.756010611D+04 6.363575200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 1.741175660D+06-8.764349080D+03 2.608017110D+01-1.350284329D-03 2.286217604D-07 -2.069587426D-11 7.749215400D-16 0.000000000D+00 3.020679652D+04-1.304843183D+02 CH3CD3 1,1,1-Deutherated Ethane Ruscic and Burcat G3B3LYP calc 2004 3 T11/03 C 2.00H 3.00D 3.00 0.00 0.00 0 33.0875260 -107570.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 -1.492758368D+03 1.359748668D+02-5.183780280D-01 6.671156190D-02-4.366122950D-04 1.585091826D-06-2.064749269D-09 0.000000000D+00-1.483291065D+04 2.208455557D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 -9.843753110D+04 2.176762446D+03-1.376197442D+01 6.616320990D-02-7.114440400D-05 4.372107940D-08-1.150017836D-11 0.000000000D+00-2.396012915D+04 9.733479550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 3.610269530D+06-1.666504742D+04 3.131769964D+01-3.272594620D-03 6.272993890D-07 -6.429312170D-11 2.724038523D-15 0.000000000D+00 8.426327920D+04-1.857826659D+02 C2H3F FluoroEthylene Gurvich, 1991 3 tpis91 C 2.00H 3.00F 1.00 0.00 0.00 0 46.0436232 -140100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 1.004028717D+03-7.258831720D+01 6.043282840D+00-2.742800316D-02 1.669413336D-04 -3.262491010D-07 3.018208182D-10 0.000000000D+00-1.798372901D+04-1.219667289D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 -7.304811120D+04 1.808666383D+03-1.245493578D+01 6.405175290D-02-8.015881690D-05 5.342751760D-08-1.449763709D-11 0.000000000D+00-2.592411808D+04 9.103049560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 2.283027588D+06-1.027003730D+04 2.147608001D+01-1.643219749D-03 2.826144842D-07 -2.595090234D-11 9.848845110D-16 0.000000000D+00 4.243498960D+04-1.145898994D+02 C2H3F2 Radical HF298=-72.3 kcal REF=Chen Rauk Tschuikow-Roux JPC 93 3 T 3/10 C 2.00H 3.00F 2.00 0.00 0.00 0 65.0420264 -302503.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 4.217336280D+02-3.217389860D+01 4.943427990D+00-2.021800970D-02 3.367809520D-04 -1.338981130D-06 1.923878577D-09 0.000000000D+00-3.800120850D+04 5.520556740D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 -1.300346588D+05 2.079177274D+03-9.671610160D+00 5.667472220D-02-6.271632230D-05 3.782904830D-08-9.524386700D-12 0.000000000D+00-4.781660630D+04 8.159498460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 2.265551804D+06-1.084223568D+04 2.487150913D+01-2.120508880D-03 4.061260350D-07 -4.161145380D-11 1.763015030D-15 0.000000000D+00 2.521305387D+04-1.312680270D+02 CH3CF3 1,1,1-Trifluoroethane Ruscic and Burcat G3B3LYP calc 3 T11/03 C 2.00H 3.00F 3.00 0.00 0.00 0 84.0404296 -755655.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 -1.377810077D+03 8.789794820D+01 2.235684801D+00 2.467147835D-03 2.527852566D-04 -1.058469552D-06 1.525390914D-09 0.000000000D+00-9.301849890D+04 1.654094195D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 -9.792056230D+04 1.766761748D+03-1.047025816D+01 7.179745020D-02-8.696744790D-05 5.567238490D-08-1.454347429D-11 0.000000000D+00-1.006828771D+05 8.162251700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 2.216380412D+06-1.095245917D+04 2.740803889D+01-1.802383154D-03 3.165532250D-07 -2.979736606D-11 1.163108958D-15 0.000000000D+00-2.966374005D+04-1.467044923D+02 C2H3I Ethylene Iodide Approximate value Burcat B3LYP/6-311G* calc 3 A 8/05 C 2.00H 3.00I 1.00 0.00 0.00 0 153.9496900 128867.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 -5.991528280D+02 2.950525086D+01 3.803887770D+00-1.112358659D-02 1.994349836D-04 -7.433428480D-07 1.066977974D-09 0.000000000D+00 1.390065267D+04 1.339991914D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 -8.225250770D+04 1.628997545D+03-9.280318310D+00 5.506618420D-02-6.780336710D-05 4.494515550D-08-1.217557570D-11 0.000000000D+00 6.777200120D+03 8.013736290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 2.308153554D+06-1.004374744D+04 2.142275865D+01-1.651130787D-03 2.887608788D-07 -2.701819548D-11 1.046938762D-15 0.000000000D+00 7.356599540D+04-1.078117011D+02 CH3CN Methyl-Cyanid Melius R4A 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 74040.064 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 -4.649490110D+03 2.823131212D+02-2.128992646D+00 5.352151060D-02-1.309779216D-04 -2.490517400D-08 5.441996350D-10 0.000000000D+00 6.497985560D+03 3.135921409D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 -1.122737345D+05 1.920539504D+03-8.910690360D+00 4.578222820D-02-4.921556410D-05 3.034707254D-08-7.977792750D-12 0.000000000D+00-1.413648262D+03 7.412277070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 2.832369559D+06-1.211419144D+04 2.303101482D+01-2.310227322D-03 4.369402830D-07 -4.424067510D-11 1.854072785D-15 0.000000000D+00 8.003506850D+04-1.276833918D+02 CH3NC Methyl-IsoCyanid Melius R4B 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 163498.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 -5.447117950D+03 4.202746310D+02-8.290591220D+00 1.634587202D-01-9.531688370D-04 2.830854907D-06-3.306187730D-09 0.000000000D+00 1.683460210D+04 5.339847850D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 -1.597999630D+05 2.579125965D+03-1.119156698D+01 4.808594450D-02-4.856221750D-05 2.798425763D-08-6.940372140D-12 0.000000000D+00 6.009921140D+03 8.877066040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 2.873803913D+06-1.231158225D+04 2.321682285D+01-2.397183257D-03 4.584467950D-07 -4.692324450D-11 1.986719257D-15 0.000000000D+00 9.201716940D+04-1.287070495D+02 NCCH2OH Cyanomethanol Burcat G3B3 calc. HF298=-11.881 kcal 3 T06/04 C 2.00H 3.00N 1.00O 1.00 0.00 0 57.0513600 -49710.104 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 -1.482599682D+03 1.015282252D+02 1.581761862D+00 1.753329672D-02 9.081842950D-05 -5.700791090D-07 1.024615334D-09 0.000000000D+00-7.962196630D+03 1.887537190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 -1.168088823D+05 2.127892614D+03-1.191989757D+01 6.677184670D-02-8.234211990D-05 5.421656300D-08-1.454644274D-11 0.000000000D+00-1.728103924D+04 9.146806920D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 2.528736341D+06-1.092206338D+04 2.382181992D+01-1.439524732D-03 2.187706837D-07 -1.724320221D-11 5.376291270D-16 0.000000000D+00 5.700313520D+04-1.257820354D+02 NC-CH2-O-OH Cyanomethylperoxide Burcat G3B3 calc HF298=7.045 kcal 3 A08/04 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29476.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 -2.742428451D+03 1.946989087D+02-1.634039342D+00 8.786167600D-02-3.090722624D-04 4.878297440D-07-3.863978770D-11 0.000000000D+00 8.048735320D+02 3.215385790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 -1.377324374D+05 2.367827621D+03-1.104608082D+01 6.996194890D-02-8.632459470D-05 5.708122640D-08-1.540541198D-11 0.000000000D+00-9.566780640D+03 9.146447020D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 3.081209348D+06-1.274970037D+04 2.803052981D+01-2.180057766D-03 3.418050350D-07 -2.747653892D-11 8.734623330D-16 0.000000000D+00 7.738185640D+04-1.479817805D+02 C2H3NO2 CH2=CH-NO2 Nitroethylene HF298=7.055 kcal Burcat G3B3 3 T 5/10 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29518.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 4.076944430D+02-6.571817070D+01 6.599384720D+00-2.703357932D-02 2.429779613D-04 -5.953826090D-07 6.104114860D-10 0.000000000D+00 1.904688192D+03-3.521341220D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 -1.329397280D+05 2.728261445D+03-1.783641734D+01 9.106726390D-02-1.104518367D-04 6.988252080D-08-1.803115486D-11 0.000000000D+00-1.032370235D+04 1.233453196D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 1.967680861D+06-1.109387703D+04 2.853035128D+01-2.644813851D-03 5.175075350D-07 -5.341634270D-11 2.265077417D-15 0.000000000D+00 6.463365740D+04-1.526857696D+02 CH3C(O)O-NO2 ACETYL-NITRAT HF298=-72.575 kcal HF0=-69.072 kcal Burcat G3B3 3 T10/05 C 2.00H 3.00N 1.00O 4.00 0.00 0 105.0495600 -303653.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 8.298844590D+03-5.421038890D+02 1.509566168D+01-5.296121100D-02 2.379043557D-04 -1.090916436D-07-5.074823180D-10 0.000000000D+00-3.720910690D+04-3.830801560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 -7.611058020D+04 1.570111830D+03-7.306507160D+00 6.856523070D-02-7.055164200D-05 3.930614580D-08-9.297867740D-12 0.000000000D+00-4.604113190D+04 7.116057580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 2.567862333D+06-1.487214537D+04 3.813023800D+01-4.450697520D-03 9.312795250D-07 -1.017026793D-10 4.526675110D-15 0.000000000D+00 4.541699160D+04-2.097407927D+02 C2H3NO5 PEROXY-ACETYL-NITRAT CH3C(O)O-ONO2 HF298=-60.861 kcal Burcat G3B3 3 T10/05 C 2.00H 3.00N 1.00O 5.00 0.00 0 121.0489600 -254642.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 1.310449956D+03-1.649238119D+02 8.323815260D+00 7.209748620D-03 5.615938690D-05 4.325158410D-08-2.616206493D-10 0.000000000D+00-3.294311320D+04-7.505998820D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 -5.672453260D+04 1.333911348D+03-6.601107980D+00 7.750187480D-02-8.450416560D-05 4.959642380D-08-1.225805547D-11 0.000000000D+00-3.923884470D+04 6.697790090D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 2.274626948D+06-1.462531786D+04 4.101294010D+01-4.512532680D-03 9.647855360D-07 -1.071795372D-10 4.833997210D-15 0.000000000D+00 4.821178480D+04-2.239397671D+02 CH3CO ACETYL RADICAL IUPAC Task Force on Selected Radicals 3 IU3/03 C 2.00H 3.00O 1.00 0.00 0.00 0 43.04462 -10300.000 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 -0.289526090D+03-0.224742331D+02 0.605096002D+01-0.271517644D-01 0.215987228D-03 -0.680810164D-06 0.929713833D-09 0.000000000D+00-0.270326257D+04 0.312464303D+00 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 -0.832517467D+05 0.166349507D+04-0.821828123D+01 0.440865769D-01-0.466819786D-04 0.281559250D-07-0.727271377D-11 0.000000000D+00-0.101449608D+05 0.727981860D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 0.241707944D+07-0.110326222D+05 0.221114619D+02-0.223777883D-02 0.434799315D-06 -0.450988885D-10 0.193091426D-14 0.000000000D+00 0.627792109D+05-0.117810562D+03 CH3CO+ Acetylium Ion from B Ruscic ACTIVE TABLES generator. HF298=669.952 kJ. 3 A12/04 C 2.00H 3.00O 1.00E -1.00 0.00 0 43.0440714 669952.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 -3.925439670D+03 2.171933733D+02-1.072511090D-01 2.674968268D-02 1.626223378D-05 -3.762764560D-07 8.463736500D-10 0.000000000D+00 7.837937190D+04 2.358037482D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 -9.502446620D+04 1.753104579D+03-9.037540410D+00 4.937113420D-02-5.705421630D-05 3.708566560D-08-1.007656173D-11 0.000000000D+00 7.120473910D+04 7.361901970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 2.813803848D+06-1.196089831D+04 2.303011402D+01-2.341154304D-03 4.487660480D-07 -4.602119540D-11 1.951358410D-15 0.000000000D+00 1.507345913D+05-1.273376802D+02 CH2=CHO* Vinyl-Oxy radical HF298=3.048 kcal Burcat G3B3 3 T04/06 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 1.621003053D+03-1.336813369D+02 8.316742440D+00-6.778271030D-02 5.150794820D-04 -1.619358201D-06 2.039414908D-09 0.000000000D+00 5.302547250D+02-9.071744400D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 -8.571233740D+04 1.693439410D+03-9.814733180D+00 5.378622230D-02-6.321376500D-05 4.028270780D-08-1.057166173D-11 0.000000000D+00-7.382702990D+03 7.868486870D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 2.444527789D+06-1.055828110D+04 2.160883135D+01-1.683308971D-03 2.905578803D-07 -2.685860497D-11 1.028908326D-15 0.000000000D+00 6.288537110D+04-1.148573062D+02 C2H3O2 Acetaldehide radical *CH2CH=O HF298=3.048+/-2 kcal REF=Burcat 3 T03/10 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 -1.191846627D+03 5.984551610D+01 3.243476440D+00-5.532452180D-03 1.544231919D-04 -5.948897680D-07 8.978430640D-10 0.000000000D+00-1.365416584D+02 1.178659712D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 -1.103905089D+05 2.157229791D+03-1.298996819D+01 6.567174620D-02-8.322557610D-05 5.535497260D-08-1.488010287D-11 0.000000000D+00-9.540491100D+03 9.606171580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 2.095180261D+06-9.093467360D+03 2.006590299D+01-1.274533909D-03 2.008519122D-07 -1.657365760D-11 5.507099380D-16 0.000000000D+00 5.385735770D+04-1.024579798D+02 C2H3O Ethylene Oxide (Oxyran) radical Burcat G3B3 calc HF298=164.47 kJ 3 A 1/05 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 164473.040 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 -6.249174130D+02 5.035990420D+01 2.370345336D+00 2.679031770D-02-2.307943676D-04 9.384032040D-07-1.178438088D-09 0.000000000D+00 1.833856930D+04 1.335231790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 -1.690943318D+05 3.598590680D+03-2.415994141D+01 9.496480590D-02-1.214286347D-04 8.100213950D-08-2.184447090D-11 0.000000000D+00 2.616433556D+03 1.555550362D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 2.128234000D+06-1.005583145D+04 2.113582112D+01-1.460789489D-03 2.351904524D-07 -1.991372381D-11 6.838252120D-16 0.000000000D+00 7.748407760D+04-1.127030193D+02 C2H3O2 Acetaldehide-1ol-2-yl OHCH2C*=O HF298=-34.757+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -145423.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 -7.946331270D+02 6.935849020D+01 1.108461719D+00 6.727684640D-02-4.055114000D-04 1.353276795D-06-1.708954086D-09 0.000000000D+00-1.950060772D+04 1.994426409D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 -1.422136805D+05 2.501932424D+03-1.200887963D+01 6.124588080D-02-6.877606020D-05 4.195011750D-08-1.061607827D-11 0.000000000D+00-3.083428796D+04 9.712825540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 2.539520036D+06-1.115895772D+04 2.414373204D+01-1.611238857D-03 2.638525135D-07 -2.303748488D-11 8.284200490D-16 0.000000000D+00 4.684608310D+04-1.252511737D+02 C2H3O2 Acetaldehide-1ol-1-yl OHCHCH=O HF298=-42.077+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -176050.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 2.396489249D+03-1.475426284D+02 7.571360040D+00-2.327729883D-02 1.586283839D-04 -3.529410040D-07 3.413602730D-10 0.000000000D+00-2.241263765D+04-2.101792643D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 -1.602122654D+05 2.944923913D+03-1.638435566D+01 7.632638120D-02-9.381049190D-05 6.041282190D-08-1.577080733D-11 0.000000000D+00-3.628079590D+04 1.224215322D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 2.147839461D+06-9.437178840D+03 2.175233927D+01-1.028472101D-03 1.311253274D-07 -7.489822520D-12 9.659058640D-17 0.000000000D+00 3.273754800D+04-1.056640778D+02 C2H3O2 Methyl formate radical *COOCH3 HF298=-39.050+/-2 kcal REF=Burcat G3B3 3 T10/07 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -163385.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 -2.314904579D+03 2.398456903D+02-4.834105890D+00 1.371001013D-01-7.968612370D-04 2.490848683D-06-3.118445002D-09 0.000000000D+00-2.210421334D+04 4.170602590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 -1.494074447D+05 2.264092966D+03-8.664256070D+00 4.760599970D-02-4.600764780D-05 2.464210461D-08-5.597073260D-12 0.000000000D+00-3.222388430D+04 7.849511700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 2.863797827D+06-1.240633911D+04 2.551354725D+01-2.256868548D-03 4.199064870D-07 -4.197241740D-11 1.741207526D-15 0.000000000D+00 5.245811130D+04-1.372832006D+02 C2H3O2 Acetic radical CH3C(O)O* HF298=-46.078+/-2 kcal REF=Burcat G3B3 3 T05/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -192790.352 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 1.752168819D+03-1.050872017D+02 6.334498350D+00-2.936618076D-02 3.026407747D-04 -9.596635520D-07 1.170267954D-09 0.000000000D+00-2.449277269D+04-7.107220360D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 -8.917962650D+04 1.567586606D+03-7.816105510D+00 5.290942150D-02-5.920753730D-05 3.614145770D-08-9.168510680D-12 0.000000000D+00-3.198308890D+04 7.008853010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 2.490553962D+06-1.123012443D+04 2.470118089D+01-1.943219236D-03 3.515090830D-07 -3.414465230D-11 1.377106936D-15 0.000000000D+00 4.126604220D+04-1.312015912D+02 C2H4+ ion HF298=1074.461+/-0.207 kJ REF=ATcT A 2005 2 T 1/09 C 2.00H 4.00E -1.00 0.00 0.00 0 28.0526114 1074461.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 1.590751477D+05-1.001494664D+03 3.651120540D+00 1.713467819D-02-1.858499544D-05 1.376753115D-08-4.221850030D-12 0.000000000D+00 1.337556912D+05 2.028190287D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 4.398986020D+06-1.548777369D+04 2.392719942D+01-2.276139152D-03 3.731272360D-07 -3.249762150D-11 1.162661006D-15 0.000000000D+00 2.237786327D+05-1.369243118D+02 CH2BrCH2Br 1,2-DiBROMOETHANE HF298=-37.5 kJ/mol REF=CRC2001 3 T 1/04 C 2.00BR 2.00H 4.00 0.00 0.00 0 187.8611600 -37500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 3.829389960D+03-1.944913702D+02 6.700448590D+00 2.331603554D-02-2.376239163D-04 1.162296415D-06-1.758120764D-09 0.000000000D+00-5.798061420D+03-2.435158601D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 -1.302142474D+05 2.723434087D+03-1.616056140D+01 8.457534180D-02-1.042154012D-04 6.867293920D-08-1.858351839D-11 0.000000000D+00-1.861099589D+04 1.189042923D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 2.266450017D+06-1.220165886D+04 2.932799026D+01-3.083496248D-03 6.392342330D-07 -6.959186290D-11 3.092347956D-15 0.000000000D+00 6.374219080D+04-1.555472067D+02 CH3CHBr2 1,1-DiBROMOETHANE HF298 -41. kJ/mol Kudchadker JPCRD 8 1979 , 519 3 T 1/04 C 2.00BR 2.00H 4.00 0.00 0.00 0 187.8611600 -41000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.081 -3.904390400D+03 3.242216150D+02-6.208383640D+00 1.402272254D-01-6.854993110D-04 1.880926725D-06-2.040976934D-09 0.000000000D+00-7.873541080D+03 5.187575800D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.081 -1.944627265D+05 3.348585260D+03-1.854615785D+01 9.223242460D-02-1.160103681D-04 7.676686740D-08-2.060462625D-11 0.000000000D+00-2.234919739D+04 1.321971657D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.081 2.545076215D+06-1.183192454D+04 2.793428482D+01-1.969912177D-03 3.459438260D-07 -3.246636280D-11 1.260562205D-15 0.000000000D+00 6.216753270D+04-1.462166108D+02 C2H4Cl alfa-Chloroethyl CH3CHCl* HF298=19.292+/-2 REF=Burcat G3B3 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 80717.728 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 -2.724989423D+03 1.887467569D+02-1.211936749D+00 6.462326750D-02-2.136461740D-04 3.030745461D-07 1.569121702D-11 0.000000000D+00 7.397921430D+03 2.956662363D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 -1.777279867D+05 2.798385463D+03-1.271208047D+01 6.017279240D-02-6.741739950D-05 4.187373810D-08-1.082401874D-11 0.000000000D+00-5.198515490D+03 1.000313520D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 3.414949220D+06-1.367006982D+04 2.584679202D+01-2.233915678D-03 3.912467010D-07 -3.674496680D-11 1.431803049D-15 0.000000000D+00 9.050835080D+04-1.412298363D+02 C2H4Cl beta-Chloroethyl CH2ClCH2* HF298=23.422+/-2 REF=Burcat G3B3 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 97997.648 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 -3.072271669D+03 2.365751981D+02-2.938715766D+00 9.013580190D-02-4.498951770D-04 1.215690028D-06-1.257576199D-09 0.000000000D+00 9.461931710D+03 3.663691260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 -2.099924904D+05 3.499833350D+03-1.811573705D+01 7.369067160D-02-8.391628800D-05 5.234061230D-08-1.357506079D-11 0.000000000D+00-6.088359870D+03 1.293534890D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 3.123824904D+06-1.358320682D+04 2.626121813D+01-2.510866846D-03 4.678461650D-07 -4.670879550D-11 1.932191366D-15 0.000000000D+00 9.122811940D+04-1.445301254D+02 C2H4ClF 1,1-ChloroFluoroEthane Burcat G3B3 HF298=-74.259 kcal 3 T 8/08 C 2.00H 4.00CL 1.00F 1.00 0.00 0 82.5042632 -310699.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 -6.273602200D+03 3.796336560D+02-4.029536900D+00 6.243302980D-02-4.286643660D-05 -4.688149630D-07 1.202297553D-09 0.000000000D+00-4.037445690D+04 4.435230340D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 -1.997777068D+05 3.367850100D+03-1.929326722D+01 8.959746280D-02-1.085978267D-04 6.989133420D-08-1.834660619D-11 0.000000000D+00-5.462711670D+04 1.326801205D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 3.028530476D+06-1.341895033D+04 2.859273611D+01-2.112446901D-03 3.610291830D-07 -3.297502570D-11 1.245790746D-15 0.000000000D+00 4.002114060D+04-1.573256963D+02 C2H4Cl2 1,2-DiChloroETHANE CH2ClCH2Cl HF298 --130.069+/-0.6 kJ REF=ATcT A 3 ATCT/A C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -130069.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 -2.949009327D+03 2.323390693D+02-3.539793430D+00 1.296344781D-01-8.322109500D-04 2.824578699D-06-3.605014700D-09 0.000000000D+00-1.822335156D+04 3.790725250D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 -1.777837569D+05 3.405967820D+03-1.991139017D+01 8.972610710D-02-1.017902595D-04 6.158027770D-08-1.554243795D-11 0.000000000D+00-3.291224620D+04 1.376373445D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 1.406791008D+06-1.084562394D+04 2.945783904D+01-3.391164120D-03 7.430979470D-07 -8.432933940D-11 3.870603920D-15 0.000000000D+00 4.243734740D+04-1.583336292D+02 C2H4Cl2 1,1-Dichloroethane CH3CHCL2 HF298=-132.48+/-8 kJ REF=Ruscic 2003 3 T 3/10 C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -132480.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 -7.688229170D+03 5.441638820D+02-1.036767158D+01 1.667835936D-01-7.851863770D-04 2.083552689D-06-2.230008532D-09 0.000000000D+00-1.951429865D+04 6.860118920D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 -2.017745101D+05 3.372451550D+03-1.875290190D+01 9.017604330D-02-1.108465633D-04 7.181283830D-08-1.889271012D-11 0.000000000D+00-3.339575360D+04 1.310590675D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 2.863500299D+06-1.260117174D+04 2.800224938D+01-1.881739397D-03 3.108364869D-07 -2.727470631D-11 9.829713870D-16 0.000000000D+00 5.641396490D+04-1.506526976D+02 C2H4CL2O2 CHCL2CH2OOH ALFA-DI-Cl PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 3 T01/97 C 2.00H 4.00O 2.00CL 2.00 0.00 0 130.9573600 -231375.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 -9.599873880D+03 6.352981640D+02-1.163993117D+01 1.775974664D-01-6.215491680D-04 1.222301973D-06-9.011155780D-10 0.000000000D+00-3.239864940D+04 7.760888970D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 -1.825655151D+05 2.918263056D+03-1.579435926D+01 1.025840982D-01-1.267628770D-04 8.060304750D-08-2.076678532D-11 0.000000000D+00-4.394729000D+04 1.166724609D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 1.201013850D+06-9.138632850D+03 3.215187150D+01-1.971407789D-03 3.970246860D-07 -4.293414910D-11 1.886387175D-15 0.000000000D+00 1.867502510D+04-1.632280929D+02 C2H4F alfa-Fluoroethyl CH3CHF* HF298=-18.083+/-2 kcal REF=Burcat G3B3 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -75659.272 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 1.028068615D+03-7.307782650D+01 5.658580960D+00-1.740206150D-02 2.386197761D-04 -9.701517350D-07 1.471491989D-09 0.000000000D+00-1.047179529D+04 7.440482660D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 -2.139206200D+05 3.451599220D+03-1.700814424D+01 6.881542350D-02-7.596953250D-05 4.612138140D-08-1.166576250D-11 0.000000000D+00-2.688508332D+04 1.227075693D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 3.419799880D+06-1.411096756D+04 2.623513371D+01-2.404235091D-03 4.311697020D-07 -4.151627500D-11 1.659887319D-15 0.000000000D+00 7.417344110D+04-1.462620343D+02 C2H4F beta-Fluoroethyl CH2FCH2* HF298=-14.601+/-2 kcal REF=Burcat G3B3 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -61090.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 1.086905230D+03-8.712431620D+01 6.365153510D+00-3.194460860D-02 3.746358740D-04 -1.507912630D-06 2.274029524D-09 0.000000000D+00-8.714303900D+03-1.266040074D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 -1.923377621D+05 3.179056560D+03-1.608998626D+01 6.992371020D-02-8.104912620D-05 5.126951570D-08-1.338849930D-11 0.000000000D+00-2.379514662D+04 1.171186974D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 3.324791380D+06-1.354758970D+04 2.569289761D+01-2.156487056D-03 3.717100510D-07 -3.430065290D-11 1.311306271D-15 0.000000000D+00 7.253048950D+04-1.413517223D+02 C2H4F2 1,2-DiFLUOROETHANE HFC-152 CH2FCH2F HF298=-450.36+/-4.9 kJ ATcT A 3 T 9/10 C 2.00H 4.00F 2.00 0.00 0.00 0 66.0499664 -450360.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 -1.624227385D+03 1.281337276D+02-3.881938760D-01 7.237801190D-02-3.927676660D-04 1.169797897D-06-1.227398580D-09 0.000000000D+00-5.626683030D+04 2.502948414D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 -4.010699240D+05 6.891515250D+03-4.029988640D+01 1.394448097D-01-1.589959301D-04 9.339056610D-08-2.242546760D-11 0.000000000D+00-8.772754470D+04 2.496177702D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 3.626755340D+05-7.856501300D+03 2.649516982D+01-1.659496368D-03 2.897243143D-07 -2.821226844D-11 1.177283602D-15 0.000000000D+00-1.555686577D+04-1.391578654D+02 C2H4F2 1,1-DiFluoroEthane HFC-152a CH3CHF2 HF298=-497.0+/-4.0 Webbook 2003 3 T 9/10 C 2.00H 4.00F 2.00 0.00 0.00 0 66.0499664 -497000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.026 -9.398918970D+02 6.516467340D+01 2.479608088D+00 7.333278360D-03 1.514656891D-04 -7.408338610D-07 1.220517293D-09 0.000000000D+00-6.165500820D+04 1.527779576D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.026 -1.457792418D+05 2.560388225D+03-1.422199540D+01 7.173020350D-02-8.403025930D-05 5.457248620D-08-1.468795161D-11 0.000000000D+00-7.315842920D+04 1.046373499D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.026 3.931107310D+06-1.637038205D+04 3.061432202D+01-2.869606481D-03 5.201467270D-07 -5.053056730D-11 2.035395442D-15 0.000000000D+00 3.668546130D+04-1.751135030D+02 C2H4O vinyl alcohol CH2=CH(OH) HF298=-29.8 kcal Holm & Losing JACS 104,(1982) 3 T03/10 C 2.00H 4.00O 1.00 0.00 0.00 0 44.0525600 -124683.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 -7.267794860D+02 5.644568780D+01 2.501371805D+00 1.139137260D-02 7.602010440D-05 -3.667578080D-07 6.516318390D-10 0.000000000D+00-1.681585903D+04 1.412540562D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 -6.331897850D+04 1.507938884D+03-1.004042352D+01 6.614823310D-02-8.480846080D-05 5.816082700D-08-1.614581850D-11 0.000000000D+00-2.310442329D+04 7.845007500D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 3.036300659D+06-1.264190587D+04 2.591067683D+01-1.813026397D-03 2.906182507D-07 -2.452663059D-11 8.403481200D-16 0.000000000D+00 5.871903750D+04-1.417211900D+02 C2H4O2 acetaldehyde-1-ol OHCH2CH=O G3B3 calc by Burcat HF298=-73.268 kcal 3 T11/09 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -306553.312 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 1.902357659D+02 3.455764330D+01 5.887996440D-01 8.917607430D-02-5.852828780D-04 1.931521437D-06-2.381338048D-09 0.000000000D+00-3.873668150D+04 2.099021556D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 -2.548229711D+05 4.300749830D+03-2.206000487D+01 8.561400060D-02-9.494427690D-05 5.711334150D-08-1.426979451D-11 0.000000000D+00-5.872368410D+04 1.540913027D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 3.337521110D+06-1.452933246D+04 2.859003498D+01-2.249872991D-03 3.848310900D-07 -3.533617600D-11 1.347092693D-15 0.000000000D+00 4.788072910D+04-1.571395943D+02 C2H4O2 methylformate HC(O)OCH3 G3B3 calc by Burcat HF298=-86.907 kcal 3 T 6/08 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -363618.888 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 -3.249001480D+03 2.173436825D+02-2.270200052D+00 1.029844155D-01-6.223780140D-04 1.946869735D-06-2.300234559D-09 0.000000000D+00-4.615388440D+04 3.234913300D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 -2.768418801D+05 4.670342360D+03-2.465861584D+01 9.003370350D-02-9.697779000D-05 5.676841100D-08-1.386681085D-11 0.000000000D+00-6.716990590D+04 1.660230086D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 3.585659510D+06-1.599051502D+04 3.049019687D+01-2.872850595D-03 5.303145810D-07 -5.256974790D-11 2.162688855D-15 0.000000000D+00 4.964595550D+04-1.740355149D+02 C2H4O3 Glycolic acid HO-CH2-COOH Dorofeeva JPCRD 30 (2001),475 3 T 8/03 C 2.00H 4.00O 3.00 0.00 0.00 0 76.0513600 -583000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 -3.819790040D+03 2.566028391D+02-1.882845160D+00 7.349692530D-02-2.962448408D-04 9.738056180D-07-1.282230066D-09 0.000000000D+00-7.300850040D+04 3.504299440D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 -3.151149841D+05 5.706100580D+03-3.690247080D+01 1.564348482D-01-2.039991340D-04 1.340128855D-07-3.507644330D-11 0.000000000D+00-9.808286750D+04 2.272524710D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 1.859541209D+06-9.541099160D+03 2.813759069D+01-6.189889660D-04 1.673639202D-08 7.557318090D-12-6.662798270D-16 0.000000000D+00-1.861654321D+04-1.452428283D+02 C2H5 ethyl radical IUPAC Task Group on Selected Radicals HF298=119.7+/-0.7 kJ 3 IU1/07 C 2.00H 5.00 0.00 0.00 0.00 0 29.0611000 119700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 1.000122223D+03-7.184954890D+01 6.514236830D+00-2.721604001D-02 1.733311722D-04 -4.267488210D-07 4.979505540D-10 0.000000000D+00 1.315649102D+04-4.920168120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 -1.581418969D+05 2.951860350D+03-1.669319318D+01 6.854963890D-02-7.886018240D-05 5.081328380D-08-1.364160041D-11 0.000000000D+00-4.193939860D+02 1.159912648D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 4.002746530D+06-1.617823589D+04 2.750761921D+01-2.836993429D-03 5.145367570D-07 -5.002500380D-11 2.017000468D-15 0.000000000D+00 1.109088855D+05-1.611439777D+02 C2H5Br Bromoethane. CH3CH2Br HF298=-61.60+/-1.01 kJ ATcT A 3 ATcT/A C 2.00H 5.00BR 1.00 0.00 0.00 0 108.9651000 -61600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 -3.763733120D+03 3.020084708D+02-5.074967980D+00 1.217492901D-01-6.971155350D-04 2.184006370D-06-2.608001837D-09 0.000000000D+00-9.971448920D+03 4.503299670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 -1.905528693D+05 3.604454080D+03-2.216622107D+01 9.579155080D-02-1.185204121D-04 7.874242930D-08-2.137188883D-11 0.000000000D+00-2.533175319D+04 1.479642742D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 3.557489400D+06-1.551254932D+04 3.009009867D+01-2.682562664D-03 4.812428880D-07 -4.619637220D-11 1.836674424D-15 0.000000000D+00 8.320780020D+04-1.703598468D+02 C2H5Cl Chloroethane. CH3CH2Cl HF298=-106.8+/-0.41 kJ ATcT A 3 ATcT/A C 2.00H 5.00CL 1.00 0.00 0.00 0 64.5138000 -106827.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13294.268 -4.129470410D+03 3.104264164D+02-4.836632550D+00 1.139144806D-01-6.390715250D-04 1.971676987D-06-2.296219851D-09 0.000000000D+00-1.542067009D+04 4.335611790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13294.268 -1.917124663D+05 3.659952000D+03-2.278810467D+01 9.699341620D-02-1.196419280D-04 7.928561020D-08-2.148290369D-11 0.000000000D+00-3.095049114D+04 1.500036580D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13294.268 3.562852590D+06-1.564447991D+04 3.019772455D+01-2.727827538D-03 4.915750400D-07 -4.740905690D-11 1.893910977D-15 0.000000000D+00 7.852095230D+04-1.727090003D+02 C2H5ClO2 CH2CLCH2OOH ALFACHLORO PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 3 T01/97 C 2.00H 5.00O 2.00CL 1.00 0.00 0 96.5126000 -212965.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 -4.707014110D+03 3.042855797D+02-3.603902420D+00 9.150929360D-02-2.841969481D-04 5.354699530D-07-2.913192175D-10 0.000000000D+00-2.876097674D+04 4.317825530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 -2.293721412D+05 4.003997290D+03-2.379719716D+01 1.146545900D-01-1.385362517D-04 8.886738530D-08-2.338310691D-11 0.000000000D+00-4.613773160D+04 1.594004765D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 3.897953710D+06-1.877941453D+04 4.101366390D+01-5.612267020D-03 1.184417742D-06 -1.300898664D-10 5.780861780D-15 0.000000000D+00 8.169242970D+04-2.347917145D+02 C2H5F Fluoroethane. CH3CH2F HF298=-275.21/-4.91 kJ ATcT A 3 ATcT/A C 2.00H 5.00F 1.00 0.00 0.00 0 48.0595032 -275210.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 -2.211376628D+03 1.725300402D+02-1.118570328D+00 6.730688130D-02-3.491402260D-04 1.017174919D-06-1.030622210D-09 0.000000000D+00-3.518384330D+04 2.800338085D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 -2.201097812D+05 4.098913550D+03-2.500993423D+01 9.950337180D-02-1.200518509D-04 7.825167390D-08-2.096012916D-11 0.000000000D+00-5.324216970D+04 1.625744615D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 3.719670290D+06-1.634148045D+04 3.065082710D+01-2.894382218D-03 5.265202260D-07 -5.128997450D-11 2.070236770D-15 0.000000000D+00 6.262347630D+04-1.774179538D+02 C2H5I Iodooethane. HF298=-7.047+/-0.56 kJ ATcT A 3 ATcT/A C 2.00H 5.00I 1.00 0.00 0.00 0 155.9655700 -7047.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 -4.001900780D+02 8.113669910D+01 4.333181560D-01 5.476172740D-02-2.509441227D-04 8.101312100D-07-9.537451290D-10 0.000000000D+00-2.806016051D+03 2.324812581D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 -9.761579660D+04 2.138907224D+03-1.412255495D+01 8.052348300D-02-1.015192715D-04 6.924236340D-08-1.925997293D-11 0.000000000D+00-1.196079366D+04 1.029044800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 3.573993280D+06-1.553615464D+04 3.112732969D+01-2.700368113D-03 4.853419500D-07 -4.666120480D-11 1.857508464D-15 0.000000000D+00 8.963621050D+04-1.750074785D+02 C2H5NO2 Glycine NH2-CH2-C(O)OH HF298=-93.62+/-2 kcal G3B3 Burcat 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -391706.080 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 -1.742127015D+03 9.791650160D+01 1.873594555D+00 2.934299136D-02-6.637496600D-06 -4.421686510D-09 5.524960010D-11 0.000000000D+00-4.949174710D+04 2.439206388D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 -1.167841650D+05 2.468661749D+03-1.680012158D+01 9.836966940D-02-1.235672828D-04 8.202073320D-08-2.202706865D-11 0.000000000D+00-5.999152680D+04 1.220806968D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 3.924891200D+06-1.625358822D+04 3.403047120D+01-1.449592172D-03 8.909512180D-08 7.437591810D-12-9.078156700D-16 0.000000000D+00 4.733720670D+04-1.859237137D+02 C2H5NO2 NitroEthane C2H5NO2 HF298=-25.806+/-2 kcal G3B3 Burcat 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -107972.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 7.536057250D+02 1.388919164D+01 2.295992950D+00 6.245032860D-02-4.374958090D-04 1.808783681D-06-2.652311793D-09 0.000000000D+00-1.499706120D+04 1.549410773D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 -2.072531292D+05 3.839831560D+03-2.265482173D+01 1.012447359D-01-1.133967872D-04 6.914802850D-08-1.761548205D-11 0.000000000D+00-3.243090730D+04 1.535653581D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 3.922814180D+06-1.896123624D+04 3.903228600D+01-4.426430140D-03 8.791899960D-07 -9.235787320D-11 3.985856450D-15 0.000000000D+00 9.604604230D+04-2.260816809D+02 C2H5NO3 Ethyl Nitrate C2H5ONO2 HF298=-37.04 kcal Gray et al JCS (1956),210 3 T06/10 C 2.00H 5.00N 1.00O 3.00 0.00 0 91.0660400 -154983.728 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 -2.047528610D+03 1.843663636D+02-2.794981707D+00 1.170053176D-01-6.267545040D-04 2.037764773D-06-2.503931257D-09 0.000000000D+00-2.137796090D+04 3.559561890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 -2.090296876D+05 3.941636690D+03-2.449841536D+01 1.173996345D-01-1.348602199D-04 8.340157850D-08-2.148949762D-11 0.000000000D+00-3.867613100D+04 1.610882824D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 3.246476750D+06-1.857974194D+04 4.329136820D+01-5.263543940D-03 1.107321326D-06 -1.216323803D-10 5.439304810D-15 0.000000000D+00 8.515265480D+04-2.508338342D+02 C2H5N3 Ethyl Azyde Burcat G3B3 calc HF298=63.74 kcal HF0=68.310 kcal 3 A12/04 C 2.00H 5.00N 3.00 0.00 0.00 0 71.0813200 266872.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 8.083205940D+02-6.047740650D+01 5.367136530D+00-1.194441553D-02 2.095767968D-04 -6.156952500D-07 7.294761680D-10 0.000000000D+00 3.039712654D+04 3.916861010D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 -1.786588020D+05 3.146264965D+03-1.824113698D+01 8.791973930D-02-9.248120440D-05 5.424712330D-08-1.353019565D-11 0.000000000D+00 1.581888719D+04 1.273703780D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 5.986558680D+06-2.552903564D+04 4.620231260D+01-6.988961590D-03 1.339855730D-06 -1.343224102D-10 5.524470500D-15 0.000000000D+00 1.826914953D+05-2.806405034D+02 CH3CH2O* ETHOXY RADICAL IUPAC Task Group on Selected Radicals 3 IU2/03 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -13600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14235.043 -2.349298547D+03 1.462346548D+02 6.734983650D-01 2.538756168D-02 1.258484790D-04 -1.004215068D-06 1.948715269D-09 0.000000000D+00-3.834896340D+03 2.195419386D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14235.043 -2.278769249D+05 3.727431270D+03-1.941223404D+01 8.142837940D-02-9.290297980D-05 5.858782400D-08-1.540244400D-11 0.000000000D+00-2.075660097D+04 1.345800381D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14235.043 3.794599910D+06-1.631514577D+04 3.082994592D+01-3.020456626D-03 5.630596770D-07 -5.622948400D-11 2.326262713D-15 0.000000000D+00 9.412204410D+04-1.770993428D+02 C2H5O CH3*CHOH RADICAL Janoshck & Rossi IJCK 36,(2004),661 HF298=-54.03+/-4. kJ 3 T10/04 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -54030.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 -1.312326708D+03 9.607753600D+01 1.619781235D+00 3.619952860D-02-1.309508248D-04 3.338706340D-07-2.729635404D-10 0.000000000D+00-8.514220760D+03 1.846707377D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 -1.881087840D+05 3.346306630D+03-1.867917916D+01 8.198885770D-02-9.816423800D-05 6.371296120D-08-1.692701242D-11 0.000000000D+00-2.352069697D+04 1.307380062D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 4.059773200D+06-1.588483659D+04 2.868944253D+01-2.060687912D-03 3.090668441D-07 -2.389349796D-11 7.225541490D-16 0.000000000D+00 8.795159900D+04-1.617534649D+02 C2H5O CH3-O-CH2 HF298=0.96 kJ Janoschek Rossi Int. J. Chem. Kinet 36 (2004) 3 A10/04 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 960.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 -4.630123320D+02 9.142368680D+01-2.110014142D-01 6.861572930D-02-3.248716140D-04 9.410121710D-07-1.134628651D-09 0.000000000D+00-1.856959007D+03 2.324219239D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 -1.892901419D+05 2.883291176D+03-1.264996760D+01 5.904187390D-02-6.099742000D-05 3.588728090D-08-8.935262190D-12 0.000000000D+00-1.532768325D+04 9.934745750D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 4.476671470D+06-1.740082978D+04 3.036357348D+01-2.855771139D-03 5.024727550D-07 -4.747379550D-11 1.863051152D-15 0.000000000D+00 1.040876028D+05-1.748390292D+02 C2H5O2 HOCH2CH2O* Ethane-di-ol Radical HF298=-38.154 kcal Burcat G3B3 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -159636.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 8.545279930D+02-7.564843400D+01 6.280311910D+00 1.691453906D-03 3.677314470D-05 -1.467417237D-07 3.654595610D-10 0.000000000D+00-2.091573029D+04 2.058061630D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 -3.035757206D+05 5.304653550D+03-2.966748914D+01 1.125308997D-01-1.313325161D-04 8.226377560D-08-2.120254992D-11 0.000000000D+00-4.559023170D+04 1.963552596D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 3.692234350D+06-1.629824065D+04 3.204916800D+01-2.128793010D-03 3.011048257D-07 -2.300607950D-11 7.304768580D-16 0.000000000D+00 7.569943970D+04-1.786023044D+02 C2H5O2 HOCH2C*HOH Ethane-di-ol Radical HF298=-49.580 kcal Burcat G3B3 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -207442.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 4.469315880D+03-3.209958850D+02 1.201729805D+01-6.252078000D-02 4.157796450D-04 -1.203688341D-06 1.523383943D-09 0.000000000D+00-2.591485543D+04-2.118680269D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 -2.610940305D+05 4.742964220D+03-2.780255969D+01 1.157533594D-01-1.449172829D-04 9.504607860D-08-2.516933452D-11 0.000000000D+00-4.859984570D+04 1.845069400D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 3.521349290D+06-1.422837327D+04 2.893836945D+01-8.321964280D-04-2.294630905D-08 1.715993181D-11-1.231610847D-15 0.000000000D+00 5.820929990D+04-1.550029606D+02 C2H5O2 C2H5OO HF298=-6.86 kcal REF=Atkinson et al JPCRD 191,(1999),191 3 T10/10 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -28702.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 -1.999764979D+03 1.573748818D+02-1.278006343D+00 8.928114220D-02-4.677418120D-04 1.386009796D-06-1.492639006D-09 0.000000000D+00-5.842688910D+03 2.984521531D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 -2.443661393D+05 4.511787350D+03-2.723865877D+01 1.155754685D-01-1.433954529D-04 9.443355910D-08-2.536418389D-11 0.000000000D+00-2.590153474D+04 1.772469745D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 3.182893880D+06-1.500511435D+04 3.211510010D+01-2.344948518D-03 3.586953910D-07 -2.948367445D-11 1.010193735D-15 0.000000000D+00 8.257482820D+04-1.793678133D+02 C2H5S ethyl thio radical CH3CH2S* HF298=23.324 kcal Burcat G3B3 calc 3 T11/08 C 2.00H 5.00S 1.00 0.00 0.00 0 61.1271000 97587.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 -2.617744574D+03 1.928976162D+02-1.330718739D+00 6.171200840D-02-2.095564106D-04 3.924584620D-07-2.115516938D-10 0.000000000D+00 9.459314460D+03 3.032879549D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 -2.034102716D+05 3.275216390D+03-1.648366653D+01 7.135817820D-02-7.772002170D-05 4.738252050D-08-1.212350223D-11 0.000000000D+00-5.264381830D+03 1.197900787D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 4.259385550D+06-1.737161104D+04 3.112362876D+01-3.022662554D-03 5.476940630D-07 -5.327134760D-11 2.150933280D-15 0.000000000D+00 1.147493490D+05-1.794573960D+02 Bi(CH3)2 HF298=265/-22J Martinho Simoes CAS # N/A based on HF298Bi(CH3)3 3 T04/09 BI 1.00C 2.00H 6.00 0.00 0.00 0 239.0494200 265000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 6.953635440D+03-3.856109400D+02 1.082649798D+01-4.150566980D-02 2.680146732D-04 -3.602151960D-07-1.849270850D-10 0.000000000D+00 3.112954122D+04-1.919470129D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 6.280489520D+04-8.438640510D+02 5.983328190D+00 3.198883790D-02-4.135706770D-05 3.147732929D-08-9.563493400D-12 0.000000000D+00 3.399260280D+04-4.753301060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 5.092195470D+06-1.828380034D+04 3.308810630D+01-2.507849554D-03 3.898070230D-07 -3.160914337D-11 1.025620677D-15 0.000000000D+00 1.416850768D+05-1.851766161D+02 CH3-N*-CH3 Dimethyl-azide Dimethyl-amidogen Radical BURCAT G3B3 HF298=159.85 kJ 3 T10/10 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 159854.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 -4.113741200D+03 3.290955160D+02-5.911065550D+00 1.319465247D-01-7.075675550D-04 2.019297833D-06-2.160974882D-09 0.000000000D+00 1.651571730D+04 5.045675580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 -2.526291049D+05 4.531416820D+03-2.685048474D+01 1.074025930D-01-1.300758313D-04 8.543324020D-08-2.301806769D-11 0.000000000D+00-3.216590310D+03 1.769663500D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 4.638493620D+06-1.921923173D+04 3.443507090D+01-3.195354740D-03 5.621100670D-07 -5.291412300D-11 2.063176147D-15 0.000000000D+00 1.329731505D+05-1.996650286D+02 CH2*-NH-CH3 Methyliden-Methyl-Amine Janoschek & Rossi Int. J. Chem Kin.36,2004 3 A09/04 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 156580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 -5.302012320D+03 3.821657690D+02-6.330796960D+00 1.236903111D-01-6.094910580D-04 1.737898983D-06-1.938625284D-09 0.000000000D+00 1.588953904D+04 4.963927970D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 -1.887484855D+05 3.408009060D+03-2.044344907D+01 9.383562670D-02-1.154624922D-04 7.675145840D-08-2.076783531D-11 0.000000000D+00 1.584359350D+03 1.370016743D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 4.854251650D+06-1.879138253D+04 3.322503330D+01-2.508824851D-03 3.828156060D-07 -3.027070798D-11 9.465721370D-16 0.000000000D+00 1.309056406D+05-1.945814478D+02 C2H6N2 Azomethane CH3NNCH3 HF298=35.54 kcal Pamidimukkala & Skinner JPCRD 82 3 T01/10 C 2.00H 6.00N 2.00 0.00 0.00 0 58.0825200 148699.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 -3.201392630D+03 2.544734332D+02-4.218062840D+00 1.184747090D-01-5.069387350D-04 1.068140198D-06-7.164336940D-10 0.000000000D+00 1.512353463D+04 4.237303510D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 -3.744329880D+05 5.879622450D+03-2.980819743D+01 1.084467401D-01-1.162679476D-04 6.876394450D-08-1.708888373D-11 0.000000000D+00-1.190465811D+04 1.980204832D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 4.909550380D+06-2.140782877D+04 3.944958450D+01-4.103820550D-03 7.792705110D-07 -7.924664940D-11 3.335900070D-15 0.000000000D+00 1.436684734D+05-2.323391580D+02 C2H6N2O2 N-methyl-N-nitro-methaneamine (CH3)2N-NO2 Thermochim. Acta 240 (1994) 3 T10/99 C 2.00H 6.00N 2.00O 2.00 0.00 0 90.0813200 -4800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 9.226480410D+02 3.938690980D+01-9.411417950D-01 1.145291696D-01-6.282555860D-04 2.113910399D-06-2.731794281D-09 0.000000000D+00-2.958599451D+03 2.542145785D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 -2.505916400D+05 4.355199110D+03-2.503965779D+01 1.192892400D-01-1.337866964D-04 8.123527840D-08-2.057959746D-11 0.000000000D+00-2.303724323D+04 1.650327653D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 4.107575560D+06-2.080410647D+04 4.577366300D+01-4.650819730D-03 8.822396970D-07 -8.910012040D-11 3.722224600D-15 0.000000000D+00 1.175967443D+05-2.685406593D+02 C2H6O CH3OCH3 DiMethylEther HF298=-183.935+/-0.45 kJ REF=ATcT A 3 T03/10 C 2.00H 6.00O 1.00 0.00 0.00 0 46.0684400 -183935.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 -1.432852279D+03 1.589837048D+02-2.063603679D+00 9.364913060D-02-4.931606060D-04 1.430317403D-06-1.618640238D-09 0.000000000D+00-2.429337243D+04 2.897345594D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 -2.682378838D+05 4.280972630D+03-2.140393889D+01 8.095764540D-02-8.243111480D-05 4.765170630D-08-1.179065524D-11 0.000000000D+00-4.399015710D+04 1.460876475D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 4.876394890D+06-2.069062658D+04 3.615795580D+01-4.046396280D-03 7.751310160D-07 -7.944941690D-11 3.367987180D-15 0.000000000D+00 1.004308671D+05-2.175723191D+02 C2H6O2 1,2-ethanediol HF298=-92.582 kcal G3B3 HF298=-389.362 kJ ATcT A 3 T05/07 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -389362.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 7.321688190D+03-4.603186640D+02 1.320366847D+01-4.740474520D-02 1.636594651D-04 -7.387362000D-08-1.690010066D-10 0.000000000D+00-4.723499720D+04-2.997146597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 -3.534439960D+05 6.344009060D+03-3.759194000D+01 1.397810612D-01-1.696116800D-04 1.088592502D-07-2.841755191D-11 0.000000000D+00-7.786827520D+04 2.373565967D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 4.488952240D+06-1.843560382D+04 3.452171270D+01-1.701398099D-03 1.342782629D-07 2.430888664D-12-6.674117270D-16 0.000000000D+00 6.172204140D+04-1.973544175D+02 C2H6O2 Dimethyl Peroxide CH3-O-O-CH3 Dorofeeva et al JPCRD 30, (2001),475. 3 T12/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -125500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 6.384086490D+01 3.547152030D+01 9.898515850D-01 7.248891470D-02-3.372029040D-04 9.759926260D-07-1.098775212D-09 0.000000000D+00-1.725195117D+04 1.798252091D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 -2.692461822D+05 4.172600410D+03-1.944489365D+01 7.955929010D-02-6.401102310D-05 2.438583029D-08-3.178079420D-12 0.000000000D+00-3.699076880D+04 1.387930222D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 1.931588210D+06-1.377049398D+04 3.511693170D+01-2.505872958D-03 4.937785670D-07 -5.388270570D-11 2.429842152D-15 0.000000000D+00 5.959955260D+04-1.977851860D+02 C2H6O2 Peroxyethane C2H5O-OH HF298=-38.738 kcal Burcat G3B3 3 T02/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -162079.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 -1.500535545D+03 1.236177662D+02-4.015663400D-01 7.854420450D-02-4.096848040D-04 1.326259485D-06-1.591484517D-09 0.000000000D+00-2.182816134D+04 2.687569520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 -2.740213391D+05 4.953348660D+03-3.017057706D+01 1.260219493D-01-1.533014701D-04 9.842048050D-08-2.573072330D-11 0.000000000D+00-4.406872670D+04 1.933682263D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 3.641157660D+06-1.640319689D+04 3.445130100D+01-2.001868285D-03 2.450059732D-07 -1.359507565D-11 1.824139681D-16 0.000000000D+00 7.504245230D+04-1.947936373D+02 C2H6S ethane thiol C2H5SH HF298=-10.4 kcal Burcat G3B3 3 T11/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -43513.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 -2.379721882D+03 2.215335516D+02-4.047828380D+00 1.291542338D-01-7.166223710D-04 2.106390622D-06-2.403063455D-09 0.000000000D+00-7.741712330D+03 3.934891300D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 -2.357343881D+05 3.855250850D+03-1.919173077D+01 8.045698890D-02-8.806236850D-05 5.438125040D-08-1.412195477D-11 0.000000000D+00-2.516659626D+04 1.365224645D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 5.014323500D+06-2.013090416D+04 3.509864120D+01-3.466827910D-03 6.243888270D-07 -6.033975720D-11 2.419815607D-15 0.000000000D+00 1.146687572D+05-2.056667241D+02 C2H6S dimethylsulfide CH3SCH3 HF298=-8.455 kcal Burcat G3B3 3 T12/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -35375.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 2.070370901D+02 8.627793090D+01-1.962929193D+00 1.251546387D-01-8.223539280D-04 2.784747570D-06-3.581950260D-09 0.000000000D+00-6.285937420D+03 2.752243407D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 -2.185397671D+05 3.761693460D+03-1.979962295D+01 8.494362030D-02-9.586620500D-05 6.040036830D-08-1.585114325D-11 0.000000000D+00-2.355742230D+04 1.370205764D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 5.184224960D+06-2.048390985D+04 3.545788850D+01-3.312636010D-03 5.762360720D-07 -5.370829500D-11 2.075671077D-15 0.000000000D+00 1.179940484D+05-2.100059211D+02 C2H6S2 dimethyldisulfide CH3SSCH3 HF298=-4.238 kcal Burcat G3B3 3 T12/08 C 2.00H 6.00S 2.00 0.00 0.00 0 94.2010400 -17731.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 -1.249714609D+03 7.463478330D+01 2.416775562D+00 6.308392690D-02-2.603332739D-04 6.805567760D-07-7.054201090D-10 0.000000000D+00-4.802118750D+03 1.783361717D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 -2.073095497D+05 3.320707440D+03-1.436797528D+01 7.591062810D-02-8.381712420D-05 5.217641510D-08-1.358255319D-11 0.000000000D+00-2.019436010D+04 1.157224521D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 4.916484890D+06-1.931998570D+04 3.594498900D+01-2.399195385D-03 3.122518284D-07 -2.244735117D-11 6.913222210D-16 0.000000000D+00 1.124576907D+05-2.016570431D+02 C2H6Sb SB(CH3)2 HF298=34.4+/-1.07 kcal Allendorf BAC/MP4 3 T04/09 SB 1.00C 2.00H 6.00 0.00 0.00 0 151.8290400 143929.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 1.243170823D+04-8.600109170D+02 2.472077713D+01-1.840123328D-01 9.780263840D-04 -2.368763987D-06 2.303800062D-09 0.000000000D+00 1.801628895D+04-7.665454860D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 -3.982734120D+04 1.129351383D+03-5.202683540D+00 5.173205000D-02-5.757839930D-05 3.904811710D-08-1.123534599D-11 0.000000000D+00 1.043117554D+04 5.925141710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 5.547971480D+06-2.169268243D+04 3.726608130D+01-3.921407630D-03 7.215116430D-07 -7.111663440D-11 2.904806476D-15 0.000000000D+00 1.471248175D+05-2.174068676D+02 CH3-NH-CH3 Dimethylamine BURCAT G3B3 calc HF298=-15.26 kJ 3 A09/04 C 2.00H 7.00N 1.00 0.00 0.00 0 45.0837200 -15259.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 -5.588118260D+03 4.293989070D+02-8.535246660D+00 1.648299594D-01-9.124310580D-04 2.676326816D-06-3.014230730D-09 0.000000000D+00-4.893665130D+03 5.587382340D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 -3.233592170D+05 5.549915840D+03-3.207133830D+01 1.189527460D-01-1.380009645D-04 8.757487600D-08-2.295641765D-11 0.000000000D+00-2.920896952D+04 2.015996220D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 5.752013300D+06-2.320550057D+04 3.926616700D+01-3.659052910D-03 6.271602450D-07 -5.751243140D-11 2.183643165D-15 0.000000000D+00 1.365771786D+05-2.401312545D+02 C2H7N2 Unsym. Dimethyl Hydrazin Radical (CH3)2N-NH* BURCAT G3B3 calc 3 A10/04 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 207685.392 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 8.939595140D+02-1.081976516D+01 2.837327538D+00 2.421009658D-02-1.696838999D-05 8.128706420D-08-1.209753330D-10 0.000000000D+00 2.316536907D+04 1.230393126D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 -2.119819246D+05 3.687625570D+03-2.171062036D+01 9.950562530D-02-1.106303913D-04 6.880491550D-08-1.794419341D-11 0.000000000D+00 6.157295710D+03 1.450042356D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 6.225636970D+06-2.607947730D+04 4.612464880D+01-5.798589980D-03 1.142921464D-06 -1.192762086D-10 5.115717850D-15 0.000000000D+00 1.794190302D+05-2.822285342D+02 *CH2(CH3)-N-NH2 Unsymetrical DMH Radical HF298=61.82 kcal HF0=67.34 kc 3 T 2/07 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 258654.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 -7.650261510D+03 5.442837850D+02-1.037144076D+01 1.620100040D-01-6.504574480D-04 1.496924230D-06-1.322217866D-09 0.000000000D+00 2.729014362D+04 6.968278130D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 -1.567531112D+05 2.709339525D+03-1.582037225D+01 9.273399320D-02-1.130750162D-04 7.548389700D-08-2.056062526D-11 0.000000000D+00 1.660103371D+04 1.138918409D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 5.865710820D+06-2.247764792D+04 4.047929620D+01-2.968395329D-03 4.496131560D-07 -3.519804750D-11 1.084191316D-15 0.000000000D+00 1.650864577D+05-2.382155682D+02 CH3-NH-NH-CH3 Symetric Dimethyl Hydrazin trans Burcat HF298=25.376 kcal HF0=31.8 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 106173.184 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 -2.444073820D+03 2.809372902D+02-7.177162630D+00 1.837954848D-01-1.082309748D-03 3.372149550D-06-4.011586240D-09 0.000000000D+00 9.911060270D+03 5.061994680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 -3.711743620D+05 6.416072210D+03-3.750500490D+01 1.440582570D-01-1.682084338D-04 1.072069717D-07-2.823717881D-11 0.000000000D+00-1.896473086D+04 2.341516194D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 6.953132070D+06-2.873187402D+04 4.989824860D+01-5.690242980D-03 1.025362289D-06 -9.910184010D-11 3.984864390D-15 0.000000000D+00 1.833910035D+05-3.072544572D+02 (CH3)2-N-NH2 Unsymetrical DMH Burcat G3B3 HF298=22.344 kcal HF0=28.952 kcal 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 93487.296 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 -8.624393550D+03 5.872092250D+02-1.074103529D+01 1.567279953D-01-5.809010970D-04 1.125784528D-06-6.071791430D-10 0.000000000D+00 7.309856910D+03 7.026039730D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 -3.760143180D+05 6.437050200D+03-3.942081150D+01 1.574019432D-01-1.915288429D-04 1.241194505D-07-3.282894310D-11 0.000000000D+00-2.047334885D+04 2.413909166D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 5.369995630D+06-2.338542681D+04 4.498505050D+01-3.757235880D-03 6.491188920D-07 -5.996222420D-11 2.292245932D-15 0.000000000D+00 1.478720471D+05-2.703580671D+02 CCN Radical Hf298:ATcT A. Gurvich,1991 Jacox,1998 p173. 3 ATcT/A C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 679070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 -6.610172040D+03 4.487957620D+02-7.035244560D+00 1.120723914D-01-5.043051440D-04 1.149993672D-06-1.023352713D-09 0.000000000D+00 7.887729000D+04 5.094386670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 -1.336745420D+04 4.574460320D+01 4.110483850D+00 4.508394290D-03-1.226232947D-06 -1.309532494D-09 7.273203050D-13 0.000000000D+00 7.995456720D+04 3.902269530D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 1.132252251D+05-1.430843601D+03 8.394405430D+00-2.629551704D-04 2.796021903D-08 1.215596917D-12-1.975586638D-16 0.000000000D+00 8.778257510D+04-2.321408794D+01 CNC CNC radical Amidogen Methanetetraylbis- HF298 ATcT A; Gurvich 91 3 tpis91 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 675850.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -1.587673032D+03 1.385388030D+02-6.334695170D-01 5.777449600D-02-2.739212321D-04 6.843504840D-07-6.935359570D-10 0.000000000D+00 7.950470490D+04 2.245113675D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -6.590287500D+04 9.358273770D+02-1.169308764D+00 1.937791816D-02-2.108853022D-05 1.156558505D-08-2.559011844D-12 0.000000000D+00 7.538461130D+04 3.261304980D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -6.947460300D+04-8.849345240D+02 8.167799400D+00-2.707572774D-04 6.066001380D-08 -7.046578710D-12 3.304554290D-16 0.000000000D+00 8.377720610D+04-2.141616755D+01 C2NO Cyanooxomethyl Radical OC*CN Dorofeeva et al JPCRD 30 (2001),475 3 T 6/03 C 2.00N 1.00O 1.00 0.00 0.00 0 54.0275400 210000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 1.423928473D+03-3.532554930D+01 2.761570439D+00 4.167346960D-02-2.266959954D-04 7.166739790D-07-9.329264690D-10 0.000000000D+00 2.380906411D+04 1.075736550D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 2.366787848D+04-5.442038650D+02 8.543483650D+00-3.265268870D-03 1.105174239D-05 -9.998116510D-09 3.070129094D-12 0.000000000D+00 2.595564589D+04-1.634720133D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 9.518807040D+05-4.476625510D+03 1.372012549D+01-1.660644068D-03 3.849633530D-07 -3.979109290D-11 1.524866360D-15 0.000000000D+00 4.974884340D+04-5.439801760D+01 C2N2Hg (CN)2Hg Mercury dicyanide HF298=-372.4+/-9.4 kJ REF=Webbook estimate 3 T10/10 C 2.00N 2.00HG 1.00 0.00 0.00 0 252.6248800 -372400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 -1.597889460D+04 1.069858190D+03-2.273488399D+01 3.162592080D-01-1.479724997D-03 3.518513940D-06-3.382984050D-09 0.000000000D+00-5.050049350D+04 1.211672402D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 6.400463610D+04-1.774482871D+03 1.990928994D+01-2.416520355D-02 3.451939360D-05 -2.259313414D-08 5.707480640D-12 0.000000000D+00-3.958911920D+04-7.210956820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 1.169405050D+06-4.574085750D+03 1.593093274D+01-1.051436220D-03 2.147397525D-07 -2.323873144D-11 1.031414481D-15 0.000000000D+00-1.978957306D+04-5.893307950D+01 C2(NO2)2 DiNitroAcetylene NO2-CC-NO2 Burcat G3B3 calc HF298=83.424 kcal 3 A 1/05 C 2.00N 2.00O 4.00 0.00 0.00 0 116.0324800 349046.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -6.671020810D+02 2.331416436D+01 2.456322313D+00 7.346413160D-02-3.956010320D-04 1.532060621D-06-2.289961957D-09 0.000000000D+00 3.938115390D+04 1.526129490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -1.434151991D+04 4.119560990D+02 2.425184081D-02 5.184912910D-02-5.822312020D-05 3.290509590D-08-7.556033840D-12 0.000000000D+00 3.772626140D+04 3.057968353D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -2.551310174D+05-3.654334330D+03 2.403202058D+01-8.405522400D-04 1.245748850D-07 -9.984519890D-12 3.440324790D-16 0.000000000D+00 5.517974590D+04-1.068483601D+02 C2(NO2)4 TetraNitroEthylene Burcat B3LYP/6-31G(d) calc. ***HF298=N/A*** 3 A 1/05 C 2.00N 4.00O 8.00 0.00 0.00 0 208.0435600 0.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 5.935418970D+03-3.795022110D+02 9.591297850D+00 8.536574360D-02-4.623937960D-04 2.053007164D-06-3.290188240D-09 0.000000000D+00-2.917659601D+03-1.613729071D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 -2.052170616D+05 3.579047560D+03-1.840154209D+01 1.472571800D-01-1.754799408D-04 1.028032624D-07-2.413021912D-11 0.000000000D+00-2.078038551D+04 1.351085583D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 -1.502965521D+06-4.638517890D+03 4.484764420D+01-4.122891890D-03 9.425947220D-07 -1.082722965D-10 4.979526570D-15 0.000000000D+00 9.220978900D+03-2.192289325D+02 C2O Specroscopy Gurvich,1991 Jacox,1998. HF298=385.68+/-1.9 kJ REF=ATcT A 2005 3 T 7/08 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 385680.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -3.183264740D+03 1.758789624D+02 3.685658330D-01 1.280143393D-02 1.422366720D-04 -9.134903470D-07 1.581189167D-09 0.000000000D+00 4.450952040D+04 2.142097193D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -4.902417120D+01-1.689681475D+02 4.917652880D+00 2.799059164D-03 6.553246470D-07 -2.390677462D-09 1.016654504D-12 0.000000000D+00 4.575677260D+04-1.332020729D+00 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -5.879356120D+05 1.063441197D+03 4.998553850D+00 1.699232363D-03-3.808214250D-07 3.797519680D-11-1.449019546D-15 0.000000000D+00 3.706655580D+04 1.104760418D-01 C3 Singlet Gurvich,1979 HF0=813+/-8 kJ Karton Martin Mol Phys 2009 2 tpis79 C 3.00 0.00 0.00 0.00 0.00 0 36.0321000 822025.366 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 -4.354614010D+04 6.660182550D+02 1.451033534D+00 7.434512060D-03-3.810151430D-06 -2.337077526D-11 4.407057950D-13 0.000000000D+00 9.419603950D+04 2.025173088D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 4.508098350D+06-1.461033611D+04 2.281974499D+01-8.544339920D-03 2.146069164D-06 -2.103867535D-10 6.351587920D-15 0.000000000D+00 1.890419340D+05-1.271869617D+02 C3Br2 1,3-Dibromoallene biradical BrC*=C=CBr* HF298=146.16 kcal G3B3 calc Burcat 3 T 3/08 C 3.00BR 2.00 0.00 0.00 0.00 0 195.8401000 611533.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 4.250797620D+03-2.710484432D+02 1.010887011D+01-4.755484430D-02 4.211730220D-04 -1.314616894D-06 1.480149168D-09 0.000000000D+00 7.238751940D+04-1.401368935D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 8.145637280D+04-1.531902982D+03 1.423174551D+01-4.135930370D-03 7.809153190D-06 -6.192349530D-09 1.795115477D-12 0.000000000D+00 7.843454990D+04-4.451149060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 1.755678923D+05-2.167471936D+03 1.452358753D+01-5.877177850D-04 1.270331018D-07 -1.437181201D-11 6.606699720D-16 0.000000000D+00 8.222817110D+04-4.843384180D+01 C3Br3 TribromoAllene Radical Br2C=C=CBr* HF298=107.53 kcal REF=Burcat G3B3 calc 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 -2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 -1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 C3Br3 1,2,3-TriBromoCycloPropene-1yl Radical HF298=126.5 kcal Burcat G3B3 3 T07/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 529192.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 3.093991740D+03-3.207231500D+02 1.522716760D+01-1.274671492D-01 1.100770424D-03 -3.810269910D-06 4.941483740D-09 0.000000000D+00 6.210193040D+04-2.388932879D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 5.470313490D+04-1.133623778D+03 1.238739883D+01 9.624431680D-03-9.582417310D-06 4.407933360D-09-7.549735180D-13 0.000000000D+00 6.624447680D+04-2.566955958D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 -1.394775956D+05-1.718868222D+03 1.726835153D+01-5.064708590D-04 1.122520138D-07 -1.293761924D-11 6.031551160D-16 0.000000000D+00 6.800006610D+04-5.350002380D+01 C3Br3 TribromoAllene Radical Br2C=C=CBr* HF298=107.5 kcal Burcat G3B3 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 -2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 -1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 C3Br4 PerbromoAllene Br2C=C=CBr2 HF298=75.62 kcal REF=Burcat G3B3 calc 3 T06/07 C 3.00BR 4.00 0.00 0.00 0.00 0 355.6481000 316394.080 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 -8.759750370D+02 7.246349440D+00 5.525235150D+00 3.197491210D-02 9.677747690D-05 -6.343622640D-07 9.356765380D-10 0.000000000D+00 3.490110380D+04 9.056744520D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 1.059691695D+05-2.081726539D+03 2.037056726D+01-2.908074209D-03 5.903056450D-06 -5.036551620D-09 1.534103524D-12 0.000000000D+00 4.428235080D+04-7.121829580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 3.133553844D+04-2.242466526D+03 2.060237619D+01-6.254511530D-04 1.363586448D-07 -1.552587080D-11 7.171889710D-16 0.000000000D+00 4.491860260D+04-7.370723480D+01 C3Cl2 Dichloroallene Biradical ClC*=C=CCl* HF298=124.253 kJ Burcat G3B3 calc 3 T 1/08 C 3.00CL 2.00 0.00 0.00 0.00 0 106.9375000 519874.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 4.415813350D+03-2.887797006D+02 1.014495259D+01-4.076671230D-02 3.674487990D-04 -1.203580747D-06 1.472478045D-09 0.000000000D+00 6.141588260D+04-1.680415305D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 6.386047370D+04-1.181234576D+03 1.214210690D+01 1.163202121D-03 7.028274870D-07 -1.318136950D-09 4.522008810D-13 0.000000000D+00 6.579487980D+04-3.477321330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 1.724259143D+05-2.207037994D+03 1.453255931D+01-5.850422860D-04 1.253587159D-07 -1.408080838D-11 6.434682170D-16 0.000000000D+00 7.142990100D+04-5.054221150D+01 C3Cl3 1,2,3-trichlorocyclopropen-1yl Radical HF298=95.228 kcal Burcat G3B3 3 T07/07 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 398433.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 9.024031780D+03-6.590984590D+02 2.092537581D+01-1.784501053D-01 1.250013033D-03 -3.813795140D-06 4.496958810D-09 0.000000000D+00 4.778187610D+04-5.708891940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 8.716326620D+04-1.435583227D+03 1.182463962D+01 1.279059134D-02-1.496322620D-05 8.568316140D-09-1.989594219D-12 0.000000000D+00 5.241422560D+04-3.311801820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 -2.062315495D+05-1.810742341D+03 1.731759779D+01-5.200213100D-04 1.141533650D-07 -1.305393381D-11 6.046835930D-16 0.000000000D+00 5.259619590D+04-6.344905570D+01 C3Cl3 trichloallenyl Radical CCl2=C=CCl* HF298=74.401 kcal Burcat G3B3 calc 3 T01/08 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 311295.876 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 -2.795887790D+03 1.769331722D+02-2.836748397D-01 8.172600100D-02-2.293571497D-04 2.812001774D-07-1.072224297D-11 0.000000000D+00 3.435494150D+04 3.035620644D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 5.285518100D+04-1.135259666D+03 1.323541299D+01 6.317089080D-03-5.760130130D-06 2.732621542D-09-5.711842720D-13 0.000000000D+00 3.990445030D+04-3.578917550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 1.092226622D+05-2.386980672D+03 1.766393439D+01-6.367668220D-04 1.366582767D-07 -1.536575246D-11 7.026585470D-16 0.000000000D+00 4.626283000D+04-6.282536910D+01 Cl2C=C=CCL(O*) tricloroallenoxy radical HF298=22.842 kcal Burcat G3B3 3 T 4/08 C 3.00CL 3.00O 1.00 0.00 0.00 0 158.3896000 95570.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 1.039972203D+03-7.905352350D+01 6.608270450D+00 6.276792970D-03 1.700121314D-04 -5.817288290D-07 6.041591930D-10 0.000000000D+00 9.061260180D+03 4.438649530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 1.142353691D+05-1.953032121D+03 1.630131759D+01 7.095279850D-03-5.342053510D-06 1.260548735D-09 1.066441406D-13 0.000000000D+00 1.787426611D+04-5.284277200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 -9.981777490D+04-2.620176942D+03 2.091099545D+01-7.563613570D-04 1.665043936D-07 -1.909003675D-11 8.863219140D-16 0.000000000D+00 2.008970416D+04-7.990912200D+01 C3Cl4 PerchloroAllene Cl2C=C=CCl2 HF298=32.290 kcal REF=Burcat G3B3 calc 3 T05/07 C 3.00CL 4.00 0.00 0.00 0.00 0 177.8429000 135101.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 7.119478410D+02-1.528933274D+02 1.023848637D+01-5.988919460D-02 7.301015970D-04 -2.687051204D-06 3.574195490D-09 0.000000000D+00 1.392203308D+04-1.196546055D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 1.320984774D+05-2.318502054D+03 1.860675858D+01 3.946726750D-03-4.647700220D-06 2.655609608D-09-6.537056310D-13 0.000000000D+00 2.421491426D+04-6.930374470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 -8.714951330D+04-2.317748791D+03 2.063603891D+01-6.315181270D-04 1.363549923D-07 -1.539837619D-11 7.063981190D-16 0.000000000D+00 2.319248955D+04-8.051743710D+01 C3D4 Cyclopropene-D4 HF298=63.0 kcal Burcat 1982 3 T11/09 C 3.00D 4.00 0.00 0.00 0.00 0 44.0885080 263592.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 2.826749113D+03-1.947718872D+02 9.253415670D+00-6.841069560D-02 4.123482920D-04 -8.132966860D-07 5.633366020D-10 0.000000000D+00 3.080664950D+04-1.462315458D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 1.602816425D+05-1.746550317D+03 6.240027020D+00 2.465692509D-02-2.516743152D-05 1.562961567D-08-4.411612060D-12 0.000000000D+00 3.942853780D+04-1.629455165D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 1.275307437D+06-9.191930130D+03 2.510743268D+01-2.248193196D-03 4.676046060D-07 -5.126225900D-11 2.296401531D-15 0.000000000D+00 8.105200460D+04-1.353027572D+02 C3D6 Cyclopropane-D6 HF298=32.85 kJ Burcat 1982 3 T11/09 C 3.00D 6.00 0.00 0.00 0.00 0 48.1167120 32850.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 4.592244670D+03-3.036641971D+02 1.172395348D+01-9.270054430D-02 5.002973460D-04 -8.486602170D-07 5.001335640D-10 0.000000000D+00 3.353872270D+03-2.558947209D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 2.044565199D+05-1.762763128D+03 9.952671940D-01 5.382923290D-02-6.463223520D-05 4.372108370D-08-1.252177405D-11 0.000000000D+00 1.248144087D+04 6.275336430D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 1.639437710D+06-1.265465968D+04 3.331977890D+01-3.030721230D-03 6.242557770D-07 -6.783907420D-11 3.015621784D-15 0.000000000D+00 7.195055240D+04-1.914920670D+02 C3F Radical CCCF HF298=135.028 kcal Burcat G3B3 calc. 3 A 7/05 C 3.00F 1.00 0.00 0.00 0.00 0 55.0305032 564957.152 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 1.791016475D+03-4.209279420D+01 2.454613962D+00 5.053634200D-02-3.146540773D-04 1.073267526D-06-1.461433668D-09 0.000000000D+00 6.655500980D+04 1.149544997D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 -2.122018208D+04 1.920507327D+02 4.050043500D+00 8.664274960D-03-3.666054160D-06 -1.217528850D-09 1.007406196D-12 0.000000000D+00 6.522463890D+04 8.360405590D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 2.313018032D+05-2.423239023D+03 1.176057135D+01-6.962308990D-04 1.533531606D-07 -1.760254246D-11 8.183643810D-16 0.000000000D+00 7.914086780D+04-4.008858890D+01 C3F3 PerfluoroPropargyl Radical Burcat G3B3 calc HF298=-32.127 HF0=-32.39 kcal 3 A12/04 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -134419.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 3.420595310D+03-2.823783527D+02 1.214006552D+01-1.006262883D-01 8.986075100D-04 -3.116344991D-06 4.044526420D-09 0.000000000D+00-1.736767344D+04-2.117938547D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 2.535452051D+04-6.510535760D+02 8.273675050D+00 1.463026079D-02-1.067047848D-05 2.684483273D-09 1.466614677D-13 0.000000000D+00-1.540052854D+04-1.382863382D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 1.139644601D+05-3.324791120D+03 1.841926878D+01-9.573784870D-04 2.109250765D-07 -2.421117015D-11 1.125493399D-15 0.000000000D+00-2.115021780D+03-7.545512540D+01 C3F3 PerfluoroPropaynyl Radical CF3-CC* Burcat G3B3 calc HF298=-18.90 kcal 3 A 3/05 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -79077.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 6.359947200D+03-5.025849340D+02 1.818452790D+01-1.724638812D-01 1.297045579D-03 -4.223722370D-06 5.319730030D-09 0.000000000D+00-9.983816480D+03-4.692859120D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 2.965110170D+04-4.450020980D+02 5.045590590D+00 2.777723755D-02-3.329650480D-05 2.053947684D-08-5.201790450D-12 0.000000000D+00-9.358817970D+03 6.352811790D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 3.618252480D+04-3.032488095D+03 1.808259201D+01-7.869595910D-04 1.671113111D-07 -1.862489337D-11 8.454694760D-16 0.000000000D+00 2.710990197D+03-7.462092380D+01 C3F4 PerfluoroAllene Burcat G3B3 calc HF298=-132.33 kcal HF0=-131.99 kcal 3 A12/04 C 3.00F 4.00 0.00 0.00 0.00 0 112.0257128 -553685.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 8.784567960D+03-6.584794930D+02 2.173492394D+01-1.869150356D-01 1.244286987D-03 -3.542095340D-06 3.883343080D-09 0.000000000D+00-6.680449200D+04-6.143501040D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 7.279458570D+04-1.041403158D+03 8.174257310D+00 2.548292919D-02-2.658870493D-05 1.398502054D-08-3.015449987D-12 0.000000000D+00-6.377612010D+04-1.569120465D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 -1.629116600D+03-3.784001240D+03 2.170570185D+01-1.055594640D-03 2.299070736D-07 -2.614676722D-11 1.206389078D-15 0.000000000D+00-5.120760690D+04-9.489747920D+01 C3F6 PerfluoroPropene CF2=CF-CF3 G3B3 calc HF298=-276.59 kcal HF0=-275.24 kcal 3 A11/04 C 3.00F 6.00 0.00 0.00 0.00 0 150.0225192 -1157252.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 2.130204778D+03-1.372697511D+02 6.893360280D+00-6.986570580D-03 3.700981500D-04 -1.337771821D-06 1.633863699D-09 0.000000000D+00-1.415359596D+05-5.541333050D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 -6.123536000D+04 9.030968630D+02-2.841526028D+00 7.302376640D-02-8.954627430D-05 5.425371170D-08-1.320025175D-11 0.000000000D+00-1.462438890D+05 4.557172600D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 -1.193839526D+06-1.287970165D+03 2.563169243D+01-7.882402540D-04 1.918404085D-07 -2.331909351D-11 1.123712886D-15 0.000000000D+00-1.427920758D+05-1.101367192D+02 C3F7 CF3CF*CF3 Melius Molec 45 in MP2.97y HF298(G3MP2)=322.41 kcal 3 T12/99 C 3.00F 7.00 0.00 0.00 0.00 0 169.0209224 -1347122.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -3.209927390D+01 8.641792320D+00 4.393520870D+00 3.031109129D-02 1.869997971D-04 -8.565716690D-07 1.148864098D-09 0.000000000D+00-1.652265165D+05 1.303142302D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -9.268956920D+04 1.507751123D+03-6.431344130D+00 9.059490890D-02-1.117335566D-04 6.891773330D-08-1.712933959D-11 0.000000000D+00-1.721722141D+05 6.863865070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -8.658710510D+05-3.007174452D+03 3.021153192D+01-8.767072530D-04 1.926929404D-07 -2.202793366D-11 1.019273863D-15 0.000000000D+00-1.561643439D+05-1.351770640D+02 C3H Radical CC-CH HF298=171.94 kcal Burcat G3B3 calc 3 A 7/05 C 3.00H 1.00 0.00 0.00 0.00 0 37.0400400 719392.776 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 -3.759807260D+03 2.371933767D+02-1.291060829D+00 4.379555470D-02-2.775884627D-05 -3.962948530D-07 9.081247010D-10 0.000000000D+00 8.420418960D+04 2.784182496D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 -7.996695870D+03-1.576691670D+02 6.013789640D+00 3.627872400D-03-2.349637630D-07 -1.285382488D-09 5.558659370D-13 0.000000000D+00 8.544417940D+04-6.096137210D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 1.060461380D+06-4.270459160D+03 1.229408959D+01-6.623009490D-04 9.393153300D-08 -4.148656840D-12-5.784616800D-17 0.000000000D+00 1.104688155D+05-4.921984460D+01 C3HBr2* Rad. BrHC=C=CBr* 1,3-DiBromoAllenyl Radical HF298=100.39 kcal Burcat 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 420031.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 3.536830100D+03-2.543327079D+02 1.080697608D+01-7.326725850D-02 6.764003020D-04 -2.280641642D-06 2.840518446D-09 0.000000000D+00 4.921222400D+04-1.401913358D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 6.419600410D+04-1.228952083D+03 1.158356443D+01 7.712578930D-03-7.313184380D-06 4.259584550D-09-1.111965351D-12 0.000000000D+00 5.399558800D+04-2.972671784D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 1.014779715D+06-5.201521000D+03 1.893880486D+01-9.451534850D-04 1.757373204D-07 -1.755287297D-11 7.276057440D-16 0.000000000D+00 7.771176990D+04-7.797138500D+01 C3HBr2* Radical Br2C=C=CH* 1,1-DiBromoAllenyl Radical HF298=97.04 kcal 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 406015.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 5.084300320D+03-3.511178180D+02 1.225061206D+01-8.547210070D-02 8.258161340D-04 -2.995828012D-06 4.017807560D-09 0.000000000D+00 4.774360490D+04-2.106468561D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 8.565105570D+04-1.691248483D+03 1.528768712D+01 1.981933558D-04 1.871201863D-07 3.489943360D-10-2.580250310D-13 0.000000000D+00 5.418641820D+04-4.985369970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 9.804773650D+05-4.507072820D+03 1.819961186D+01-6.001915770D-04 9.284286430D-08 -7.542350220D-12 2.471884880D-16 0.000000000D+00 7.208844310D+04-7.143717330D+01 C3HBr2O* BrHC=C=CBrO* 1,3-DiBromoAllenoxy Rad HF298=46.64 kcal Burcat G3B3 3 T07/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 195141.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 -4.183496260D+02-1.120316103D+01 6.563814050D+00-1.481995873D-02 3.502283520D-04 -1.302407704D-06 1.673715555D-09 0.000000000D+00 2.092990024D+04 7.047583990D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 7.971426600D+04-1.395271865D+03 1.288931607D+01 1.125281489D-02-9.758902020D-06 4.577864720D-09-9.238258870D-13 0.000000000D+00 2.742159139D+04-3.321586780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 8.956661620D+05-5.534397690D+03 2.226572111D+01-1.096633947D-03 2.124473620D-07 -2.203818987D-11 9.453456920D-16 0.000000000D+00 5.126916930D+04-9.305104680D+01 C3HBr2O* Radical Br2C=C=CHO* 1,1-DiBromoAllenoxy Radical REF=Burcat G3B3 3 T03/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 239031.920 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 -2.081341838D+02-1.161591272D+01 4.078613550D+00 4.681749650D-02-1.092529695D-04 1.276364465D-07 1.330061510D-11 0.000000000D+00 2.622665968D+04 1.273085304D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 -1.009905123D+04 4.713187760D+00 6.116319240D+00 2.527570343D-02-2.475040355D-05 1.288254693D-08-2.818824491D-12 0.000000000D+00 2.593557609D+04 4.823216090D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 8.273263890D+05-5.660553820D+03 2.257085273D+01-1.268687226D-03 2.575540545D-07 -2.776575295D-11 1.229294766D-15 0.000000000D+00 5.705252300D+04-9.644839280D+01 C3HBr3 TriBromoAllene HBrC=C=CBr2 Burcat G3B3 calc 3 T06/07 C 3.00H 1.00BR 3.00 0.00 0.00 0 276.7520400 284135.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 1.777551388D+03-1.222091690D+02 6.939512170D+00 5.796387410D-03 1.606820547D-04 -6.220542840D-07 7.793076780D-10 0.000000000D+00 3.199417700D+04 2.008920635D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 6.902965590D+04-1.196830971D+03 1.186340465D+01 1.667556368D-02-2.028294666D-05 1.337003291D-08-3.639710880D-12 0.000000000D+00 3.710027510D+04-2.854970324D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 8.458102800D+05-5.101565040D+03 2.188590664D+01-9.270945580D-04 1.718762696D-07 -1.709646554D-11 7.052609250D-16 0.000000000D+00 5.942925500D+04-9.037151880D+01 C3HCl2* Radical ClHC=C=CCl* DiChloroAllenyl Radical HF298=78.48 kcal Burcat 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 328356.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 -1.734269920D+03 5.755001630D+01 4.292904190D+00 3.194293440D-03 2.235298665D-04 -9.980156780D-07 1.437372725D-09 0.000000000D+00 3.706312960D+04 1.183613174D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 3.830779710D+04-7.402416210D+02 8.974798510D+00 1.354400275D-02-1.432058773D-05 8.670013640D-09-2.250423623D-12 0.000000000D+00 4.067064970D+04-1.588004130D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 1.029109096D+06-5.321876990D+03 1.901821940D+01-9.736366150D-04 1.814575641D-07 -1.815636355D-11 7.536182650D-16 0.000000000D+00 6.741345760D+04-7.974389060D+01 C3HCl2* Radical Cl2C=C=CH* 1,1-DiChloroAllenyl Radical HF298=74.482 kcal 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 311632.688 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 1.534635034D+03-6.524791350D+01 4.352571820D+00 3.916131040D-03 2.445496905D-04 -1.061694952D-06 1.462079300D-09 0.000000000D+00 3.563959780D+04 9.076224240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 8.962711130D+04-1.679500040D+03 1.395453343D+01 4.366586420D-03-5.718590860D-06 4.451819080D-09-1.387499547D-12 0.000000000D+00 4.303806410D+04-4.611051720D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 9.327258510D+05-4.566363190D+03 1.823433861D+01-6.109226970D-04 9.463885170D-08 -7.693960220D-12 2.521321974D-16 0.000000000D+00 6.093144100D+04-7.492921710D+01 ClHC=C=CCl(O*) 1,3-dicloroallenoxy radical HF298=25.05 kcal Burcat G3B3 3 T 7/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 104792.464 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 3.130999964D+03-2.637025604D+02 1.301674148D+01-9.390959730D-02 7.759597690D-04 -2.428502634D-06 2.880508971D-09 0.000000000D+00 1.100268816D+04-2.174883160D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 9.047935020D+04-1.397117453D+03 1.131228173D+01 1.603477687D-02-1.624582498D-05 8.911892650D-09-2.079673728D-12 0.000000000D+00 1.690869430D+04-2.878478257D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 8.304904370D+05-5.605768900D+03 2.232887779D+01-1.123557878D-03 2.185351923D-07 -2.274002292D-11 9.777888260D-16 0.000000000D+00 4.061301880D+04-9.733917540D+01 Cl2C=C=CH(O*) 1,1-dicloroallenoxy radical HF298=36.23 kcal Burcat G3B3 3 T 3/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 151577.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 1.620303877D+03-1.526070743D+02 8.498756570D+00-2.716049831D-02 3.822025500D-04 -1.420044644D-06 1.938984561D-09 0.000000000D+00 1.630378448D+04-5.843207510D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 3.862081280D+03-1.079279498D+02 5.045129810D+00 2.941345014D-02-3.109118947D-05 1.746771344D-08-4.110611350D-12 0.000000000D+00 1.628898536D+04 6.601577830D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 7.529895360D+05-5.659569760D+03 2.255793693D+01-1.259582847D-03 2.548297536D-07 -2.738598404D-11 1.209099207D-15 0.000000000D+00 4.631394290D+04-9.974591800D+01 C3HCL3 TriChloroAllene HClC=C=CCl2 HF298=35.58 kcal REF=Burcat G3B3 calc 3 T05/07 C 3.00H 1.00CL 3.00 0.00 0.00 0 143.3981400 148870.904 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 6.878046850D+02-6.750376260D+01 5.663603430D+00 4.866229720D-03 1.635068179D-04 -5.761966230D-07 6.748412030D-10 0.000000000D+00 1.576596557D+04 5.017514480D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 7.847899670D+04-1.188234228D+03 9.659688250D+00 2.342181286D-02-2.970347519D-05 1.986661259D-08-5.423226010D-12 0.000000000D+00 2.124291767D+04-2.195058052D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 7.705841670D+05-5.239007140D+03 2.197936788D+01-9.608332740D-04 1.786073373D-07 -1.779662510D-11 7.348867780D-16 0.000000000D+00 4.371403020D+04-9.604288180D+01 CF3CHFCF3 MELIUS Molec 48 in MP2.97y HF298(CBS-4)=374.47 kcal 3 T12/99 C 3.00H 1.00F 7.00 0.00 0.00 0 170.0288624 -1564816.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -1.128401047D+03 1.070136559D+02 6.141693160D-01 7.910789350D-02-1.243096100D-04 1.102068219D-07-3.653663810D-13 0.000000000D+00-1.916362533D+05 2.581048163D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -1.661680469D+05 2.765832248D+03-1.473016441D+01 1.140529546D-01-1.389340054D-04 8.596830610D-08-2.155059484D-11 0.000000000D+00-2.041287011D+05 1.117173147D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -9.268076300D+04-6.443414210D+03 3.517541420D+01-1.511748262D-03 3.108954389D-07 -3.381205300D-11 1.505926580D-15 0.000000000D+00-1.617880777D+05-1.729691122D+02 C3HN Cyano-Acetylene HCC-CN Burcat G3B3 calc. HF298=88.053 kcal 3 A 2/05 C 3.00H 1.00N 1.00 0.00 0.00 0 51.0467800 368413.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 2.937389551D+02 3.506911300D+01 1.262065637D+00 3.591227570D-02-1.583680848D-04 7.254716590D-07-1.277955096D-09 0.000000000D+00 4.269771270D+04 1.517037217D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 1.790375913D+05-2.774379850D+03 1.741345965D+01-1.257670664D-02 1.519433093D-05 -7.549862690D-09 1.248968939D-12 0.000000000D+00 5.596479150D+04-7.454819530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 1.580169162D+06-6.500524190D+03 1.690821764D+01-1.010038617D-03 1.721322862D-07 -1.570147037D-11 5.931071320D-16 0.000000000D+00 8.120065870D+04-8.033854750D+01 C3H2BR2 1,2 DibromoAllene HBrC=C=CBrH Burcat G3B3 calc. 3 T06/07 C 3.00H 2.00BR 2.00 0.00 0.00 0 197.8559800 250119.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 2.631958660D+03-1.567988717D+02 7.151406290D+00-7.851668800D-03 1.353981825D-04 -2.867216027D-07 1.715692630D-10 0.000000000D+00 2.849113846D+04-1.747148952D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 3.548555700D+04-3.038081337D+02 3.174294260D+00 3.681802800D-02-4.727071180D-05 3.234068030D-08-8.970403770D-12 0.000000000D+00 2.970738333D+04 1.294129811D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 1.657804349D+06-7.961520870D+03 2.316361851D+01-1.224776598D-03 2.062710350D-07 -1.851769116D-11 6.856858760D-16 0.000000000D+00 7.372930640D+04-1.091386752D+02 C3H2Cl* ClHC=C=CH* ChloroAllenyl Radical HF298=78.433 kcal Burcat G3B3 CALC 3 T05/07 C 3.00H 2.00CL 1.00 0.00 0.00 73.5006800 328163.672 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 1.351083549D+03-9.718531180D+01 6.881074060D+00-5.101626940D-02 5.756842590D-04 -2.065024749D-06 2.703310762D-09 0.000000000D+00 3.797377680D+04-1.243080347D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 6.623882660D+04-1.128236444D+03 8.908173260D+00 1.362972808D-02-1.709861791D-05 1.237185133D-08-3.623199760D-12 0.000000000D+00 4.298575140D+04-2.185794676D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 1.845130564D+06-7.468417100D+03 1.955527224D+01-9.317783340D-04 1.354343190D-07 -9.982489530D-12 2.781907096D-16 0.000000000D+00 8.182079250D+04-9.169034700D+01 C3H2CL2 HClC=C=CClH 1,2 Dichloroallene HF298=38.585 kcal Burcat G3B3 3 T05/07 C 3.00H 2.00CL 2.00 0.00 0.00 0 108.9533800 161439.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 2.049349460D+03-1.141722579D+02 5.560154530D+00 1.252624504D-02-3.652462410D-05 3.456109740D-07-6.746687780D-10 0.000000000D+00 1.781523773D+04 2.200289256D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 2.720356817D+04-4.053054880D+01 5.321049780D-01 4.352388860D-02-5.575043100D-05 3.781992770D-08-1.040785750D-11 0.000000000D+00 1.806836125D+04 2.426318698D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 1.622920513D+06-8.134397710D+03 2.329332824D+01-1.275838086D-03 2.173053285D-07 -1.975427035D-11 7.417810980D-16 0.000000000D+00 6.393546040D+04-1.134348458D+02 C3HCl2OH ClHC=C=CCLOH 1,3-DiChloroAllene-1-ol Burcat G3B3 calc 3 T05/07 C 3.00H 2.00CL 2.00O 1.00 0.00 0 124.9527800 -4953.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 4.443758270D+03-2.640328918D+02 8.514708250D+00-9.253435630D-03 1.792987317D-04 -4.764781280D-07 4.232750370D-10 0.000000000D+00-2.046988139D+03-8.511343720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 8.750835100D+03-8.690502300D+01 3.391323230D+00 4.004714540D-02-4.816149450D-05 3.083545658D-08-8.066889090D-12 0.000000000D+00-2.494025982D+03 1.308224276D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 1.668659994D+06-8.166118320D+03 2.531750472D+01-9.828981410D-04 1.400124980D-07 -1.004026889D-11 2.669309203D-16 0.000000000D+00 4.356139240D+04-1.204833786D+02 C3H2F3 CF3-CH=CH* Radical Burcat G3B3 calc HF298=-90.080 kcal 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -376894.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 8.631818300D+02-7.716526700D+01 6.332642530D+00-2.817025687D-02 3.786899150D-04 -1.174123246D-06 1.391322805D-09 0.000000000D+00-4.719591440D+04 1.750004464D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 4.676745000D+04-2.247301983D+02-9.803873070D-01 6.059522790D-02-8.251558710D-05 5.709019040D-08-1.576255475D-11 0.000000000D+00-4.566980150D+04 2.908334754D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 9.372963500D+05-6.535012900D+03 2.439446351D+01-5.848392840D-04 3.577943500D-08 1.445940747D-12-2.066763842D-16 0.000000000D+00-1.237160688D+04-1.170715520D+02 C3H2F3 CF3-C*=CH2 Radical Burcat G3B3 calc HF298=-89.613 kcal 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -374940.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 3.444278050D+03-2.446157322D+02 1.022044479D+01-7.116503570D-02 6.649855190D-04 -2.164426590D-06 2.722573373D-09 0.000000000D+00-4.644188010D+04-1.443770437D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 1.403222438D+04 1.547213720D+02-1.844956403D+00 5.978697000D-02-7.875093480D-05 5.338264490D-08-1.455153083D-11 0.000000000D+00-4.743936540D+04 3.548267510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 1.067385727D+06-7.075479160D+03 2.500069068D+01-9.275585280D-04 1.379837084D-07 -1.259147011D-11 5.155049840D-16 0.000000000D+00-8.787845190D+03-1.212335392D+02 C3H2F4 2,3,3,3-tetraFluoro-1-propene HF298=-194.374+/-2 kcal REF=Burcat G3B3 3 T 1/10 C 3.00H 2.00F 4.00 0.00 0.00 0 114.0415928 -813260.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 3.485995150D+02-1.526456018D+01 4.100686360D+00 1.050351374D-02 1.462377009D-04 -4.242144230D-07 4.236089460D-10 0.000000000D+00-1.000633099D+05 9.301362220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 1.015805648D+04 3.346200060D+02-4.005592810D+00 7.347502070D-02-9.583290740D-05 6.395999420D-08-1.717385807D-11 0.000000000D+00-1.010277744D+05 4.524466840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 1.501860332D+06-9.067055970D+03 2.977267642D+01-1.680566034D-03 2.603802980D-07 -2.049112327D-11 6.307746560D-16 0.000000000D+00-5.026294350D+04-1.526010249D+02 C3H2N Cyano-Ethylene Radical CH=CHCN Burcat B3G3 calc. HF298=105.84 kcal 3 A12/04 C 3.00H 2.00N 1.00 0.00 0.00 0 52.0547200 442855.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 2.432210974D+02-2.989158254D+01 5.816917720D+00-2.627580509D-02 2.283761596D-04 -6.000862780D-07 6.397664050D-10 0.000000000D+00 5.173957880D+04 1.217677277D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 5.427763760D+04-4.316065810D+02 2.290433084D+00 2.732465128D-02-3.391924270D-05 2.372228741D-08-6.823899020D-12 0.000000000D+00 5.426276500D+04 1.168993068D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 2.021101796D+06-8.873126020D+03 2.030207069D+01-1.467790444D-03 2.579772252D-07 -2.427903679D-11 9.469285870D-16 0.000000000D+00 1.041053887D+05-1.022750190D+02 C3H3 Allenyl Radical CH2=C=CH* HF298=83.276 kcal Burcat G3B3 3 T06/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 348426.784 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 3.781915460D+03-2.636987949D+02 1.120042964D+01-9.583285710D-02 6.195682740D-04 -1.657956539D-06 1.763024801D-09 0.000000000D+00 4.131766650D+04-2.200706353D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 4.030019900D+04-1.250768907D+02-9.489937750D-01 3.688021250D-02-4.787005190D-05 3.386934680D-08-9.682171880D-12 0.000000000D+00 4.175797680D+04 2.651772532D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 2.524380238D+06-1.030967630D+04 2.119427795D+01-1.458584341D-03 2.318882846D-07 -1.937631152D-11 6.555276840D-16 0.000000000D+00 1.021225391D+05-1.122217753D+02 C3H3 CycloPropenyl Radical HF298=116.65+/-2. kcal REF=Burcat G3B3 3 T01/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 488063.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 1.107049537D+03-6.554921810D+01 5.386333830D+00-1.122842661D-02 1.692272467D-06 3.443490970D-07-6.274074290D-10 0.000000000D+00 5.757510640D+04-1.410229518D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 -4.224199350D+04 1.636288158D+03-1.368969261D+01 7.321282360D-02-9.843143400D-05 6.860293430D-08-1.913670744D-11 0.000000000D+00 5.080623260D+04 9.323417540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 2.150008275D+06-9.527567900D+03 2.055887436D+01-1.186013222D-03 1.680883605D-07 -1.170567874D-11 2.858362047D-16 0.000000000D+00 1.135262738D+05-1.102279008D+02 C3H3+ propenyl/allenyl cation Radical [CH2=C=CH]+ Burges JACS 106,(1984),521 3 T04/09 C 3.00H 3.00E -1.00 0.00 0.00 0 39.0553714 1201644.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 -5.050224110D+03 3.383028950D+02-4.406389320D+00 9.201883290D-02-4.209037720D-04 1.087310684D-06-1.041512974D-09 0.000000000D+00 1.418699459D+05 3.874085480D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 -6.973011250D+04 1.515108200D+03-8.900695800D+00 5.633820740D-02-6.971195370D-05 4.595213500D-08-1.238926725D-11 0.000000000D+00 1.363381003D+05 7.010624020D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 1.654159559D+06-8.312654760D+03 2.059155509D+01-1.432572564D-03 2.570256774D-07 -2.469228632D-11 9.829870370D-16 0.000000000D+00 1.910360741D+05-1.075704929D+02 C3H3Cl 1 Chloro 1 propyne ClCC-CH3 Burcat G3B3 calc HF298=184.7 kJ 0 3 A01/05 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 184711.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 -2.522680074D+03 2.315212639D+02-4.052868050D+00 1.192878316D-01-5.808186370D-04 1.527307757D-06-1.600329457D-09 0.000000000D+00 1.965954791D+04 3.789743180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 -1.237491347D+05 1.851461016D+03-6.195397030D+00 4.511621050D-02-4.700706330D-05 2.809693650D-08-7.179815650D-12 0.000000000D+00 1.145662415D+04 6.335232680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 3.039513930D+06-1.280380648D+04 2.627258125D+01-2.343769901D-03 4.357184570D-07 -4.345108910D-11 1.796758821D-15 0.000000000D+00 9.690141440D+04-1.426788419D+02 C3H3Cl CH2CL-CCH 1-propyne-3-Chloro HF298=43.27+/-2. kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 181041.680 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 1.554488649D+03-8.255588600D+01 5.388373160D+00-1.170116965D-02 1.762311004D-04 -4.697233920D-07 4.692433060D-10 0.000000000D+00 2.031575614D+04 2.945739473D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 1.286831053D+04 1.110527769D+02-6.529356580D-01 4.149765090D-02-5.191377040D-05 3.568134730D-08-9.998718390D-12 0.000000000D+00 1.992770638D+04 2.883106112D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 2.728292268D+06-1.133267898D+04 2.471724255D+01-1.612708980D-03 2.584574683D-07 -2.186245410D-11 7.529515760D-16 0.000000000D+00 8.741379610D+04-1.300804931D+02 C3H3Cl Cy 3Chloro-Cyclopropene HF298=57.413+/-2. kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 240215.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 -3.643006930D+03 2.255982403D+02-9.787655280D-01 4.394927080D-02-1.170219956D-04 2.244333770D-07-2.886734263D-11 0.000000000D+00 2.654739511D+04 2.959486306D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 -6.891616400D+04 1.830091084D+03-1.391885462D+01 8.053265830D-02-1.061871393D-04 7.256443100D-08-1.990883185D-11 0.000000000D+00 1.960754838D+04 9.823013740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 2.144344591D+06-1.000670259D+04 2.379034871D+01-1.251111058D-03 1.789337499D-07 -1.269941200D-11 3.244229000D-16 0.000000000D+00 8.547625810D+04-1.251701537D+02 C3H3Cl Chloro-Allene CHCL=C=CH2 HF298=41.9+/-2 kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 175309.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 8.527798820D+02-3.107933737D+01 3.950526390D+00 7.534036480D-03 3.698899720D-05 -4.416187290D-08 1.335456532D-11 0.000000000D+00 1.951008891D+04 8.553753320D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 -1.535110108D+04 7.060182870D+02-4.938805090D+00 5.296582100D-02-6.683355000D-05 4.546176310D-08-1.258525960D-11 0.000000000D+00 1.663559379D+04 5.189666590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 2.559342208D+06-1.116012592D+04 2.479130561D+01-1.686475814D-03 2.804894340D-07 -2.480065926D-11 9.017593760D-16 0.000000000D+00 8.525780730D+04-1.309395361D+02 C3H3F2 Fluoro-Allyl RAD CF2*-CH=CH2 HF298=-53.642+/-2 kcal Burcat G3B3 3 T08/10 C 3.00H 3.00F 2.00 0.00 0.00 0 77.0527264 -224440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 1.925408177D+03-8.646229440D+01 5.004157810D+00-8.214496980D-03 2.768770665D-04 -9.632889020D-07 1.213835557D-09 0.000000000D+00-2.873148967D+04 6.274454280D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 -3.259009290D+04 7.540606460D+02-4.664328020D+00 6.387794120D-02-7.924078710D-05 5.159258790D-08-1.370616365D-11 0.000000000D+00-3.224331840D+04 5.176086710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 2.250782328D+06-1.164547682D+04 3.084744355D+01-3.495983470D-03 6.943643870D-07 -7.363204370D-11 3.222963200D-15 0.000000000D+00 3.739784240D+04-1.636025361D+02 C3H3F3 CF3-CH=CH2 {HF298=-614.2+/-6.7 kJ EXPER Kolesov.} Burcat G3B3 calc. 3 A10/04 C 3.00H 3.00F 3.00 0.00 0.00 0 96.0511296 -631131.296 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 -1.567636381D+03 6.790541260D+01 3.471933670D+00-5.473733880D-04 2.475878348D-04 -9.180167030D-07 1.278837372D-09 0.000000000D+00-7.827584360D+04 1.364188641D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 -7.008599760D+04 1.694105709D+03-1.238354628D+01 8.985694810D-02-1.155167810D-04 7.698613810D-08-2.070318556D-11 0.000000000D+00-8.521810270D+04 9.197147650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 2.406997165D+06-1.196352493D+04 3.118806492D+01-2.061158676D-03 3.172996260D-07 -2.484436303D-11 7.593320850D-16 0.000000000D+00-9.509410770D+03-1.669342321D+02 C3H3I Propargyl Iodide HCC-CH2I R. Sivaramakrishnan private communication 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 269072.289 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 4.138595090D+02-1.898985394D+01 4.012855840D+00 4.143701100D-03 1.100672651D-04 -3.430498410D-07 4.032340790D-10 0.000000000D+00 3.061133020D+04 1.056606190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 4.538506690D+04-3.858912990D+02 2.193965662D+00 3.649756350D-02-4.731658590D-05 3.376345730D-08-9.770675260D-12 0.000000000D+00 3.279224460D+04 1.476802317D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 2.503783666D+06-1.075200500D+04 2.472051730D+01-1.713282808D-03 2.941495893D-07 -2.696540219D-11 1.021731924D-15 0.000000000D+00 9.405911250D+04-1.267507687D+02 C3H3I 1 Iodo 1 Allene CH2=C=CHI R. Sivaramakrrishnan private communication 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 264117.250 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 4.016073920D+03-2.782427986D+02 1.107171858D+01-8.412710340D-02 6.198884140D-04 -1.831721328D-06 2.183949168D-09 0.000000000D+00 3.092781552D+04-1.776473489D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 3.727626360D+04-8.235320530D+01-9.350536230D-01 4.517742750D-02-5.843381700D-05 4.086404140D-08-1.160108009D-11 0.000000000D+00 3.107183541D+04 3.083635268D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 2.319095707D+06-1.058539920D+04 2.479135848D+01-1.786135295D-03 3.163088630D-07 -2.996258794D-11 1.175269816D-15 0.000000000D+00 9.198117020D+04-1.279182719D+02 C3H3N CyanoEthylene (Acrilonitrile) CH2=CHCN Burcat B3G3 calc. HF298=43.986 kcal 3 A12/04 C 3.00H 3.00N 1.00 0.00 0.00 0 53.0626600 184037.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 -9.836943450D+02 5.548697930D+01 3.514536420D+00 3.489844470D-03 4.345298030D-05 -8.799418110D-08 1.332949430D-10 0.000000000D+00 2.034441247D+04 9.383768610D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 -6.141067990D+04 1.496759589D+03-9.333045730D+00 5.746756960D-02-6.836191360D-05 4.469700270D-08-1.207068306D-11 0.000000000D+00 1.415031975D+04 7.505041790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 2.935627353D+06-1.261355154D+04 2.521076683D+01-2.015574396D-03 3.479209240D-07 -3.213999960D-11 1.229663624D-15 0.000000000D+00 9.568031840D+04-1.391616150D+02 C3H3O CH2=CH*CO Acrolein Radical Janoschek Rossi Int. J. Chem Kin 36 (2004) 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 88530.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 1.342613784D+03-1.377860523D+02 8.987736010D+00-5.049258970D-02 3.354890900D-04 -9.050116360D-07 1.044863708D-09 0.000000000D+00 9.338267740D+03-9.410934400D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 -1.008747515D+05 2.065883271D+03-1.146269555D+01 6.096893110D-02-6.954683320D-05 4.327888530D-08-1.118149982D-11 0.000000000D+00-2.193361539D+02 9.238462950D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 2.697779680D+06-1.202152415D+04 2.505341299D+01-2.048200253D-03 3.769424030D-07 -3.821349860D-11 1.599166904D-15 0.000000000D+00 8.016886810D+04-1.328492905D+02 C3H3O *CH2-CH=CO HF298=93.56 kJ Janoschek Rossi Int J Chem Kinet 36 (2004) 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 93560.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 1.314872711D+03-8.493703540D+01 5.529673940D+00-2.920240100D-03 9.144077910D-05 -2.154494154D-07 1.919935735D-10 0.000000000D+00 9.750630100D+03 1.882733222D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 -3.250706770D+04 7.610411060D+02-3.034976057D+00 4.313574130D-02-5.112022050D-05 3.373197670D-08-9.193696630D-12 0.000000000D+00 6.184436180D+03 4.412409840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 2.820609579D+06-1.161646796D+04 2.454040011D+01-1.768220756D-03 2.965972714D-07 -2.653955519D-11 9.801565570D-16 0.000000000D+00 7.887671570D+04-1.291610799D+02 C3H4Cl 3-Chloro-1-Propen-1yl *CH=CH-CH2Cl Burcat G3B3 calc HF298=59.812 kcal 3 A 1/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 250253.408 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 -2.618259956D+03 1.608453925D+02-1.400325972D-01 6.210367090D-02-2.997387683D-04 9.585406900D-07-1.093161501D-09 0.000000000D+00 2.772932081D+04 2.637181718D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 -9.975913360D+04 2.347190022D+03-1.623648443D+01 9.045721440D-02-1.191641839D-04 8.187092790D-08-2.258866062D-11 0.000000000D+00 1.811250724D+04 1.140007462D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 2.789950021D+06-1.215356822D+04 2.709534089D+01-1.252997358D-03 1.080285009D-07 -1.424396522D-13-3.671145210D-16 0.000000000D+00 9.988589100D+04-1.446634136D+02 ClC3H4 1-Chloro-1-Propen-5yl CHCl=CH-CH2* Burcat G3B3 calc HF298=32.850 kcal 3 A 2/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 137444.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 2.818206483D+03-1.618912385D+02 6.686755800D+00-4.599851140D-03 1.805400497D-05 2.409706825D-07-5.426235160D-10 0.000000000D+00 1.529115503D+04-2.632337673D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 -1.173764459D+05 2.452042641D+03-1.553339030D+01 8.337851030D-02-1.046163117D-04 6.949944420D-08-1.871520400D-11 0.000000000D+00 3.887371700D+03 1.117697119D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 3.140851844D+06-1.338052456D+04 2.816948456D+01-1.848165878D-03 2.889018936D-07 -2.360764535D-11 7.744568940D-16 0.000000000D+00 9.409272560D+04-1.530530803D+02 C3H4N 2-Propionitrile Radical CH3-CH*-CN Burcat G3B3 calc HF298=222.71 kJ 3 A01/05 C 3.00H 4.00N 1.00 0.00 0.00 0 54.0706000 222705.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 9.327479530D+02-2.315163205D+00 2.303195371D+00 3.543540000D-02-1.242870979D-04 4.305329730D-07-5.930675230D-10 0.000000000D+00 2.506406335D+04 1.401530101D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 -6.877064710D+04 1.298944364D+03-6.377328030D+00 5.319248820D-02-6.004251140D-05 3.843318170D-08-1.031260549D-11 0.000000000D+00 1.915024804D+04 6.161866220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 3.626307760D+06-1.514022041D+04 2.979084491D+01-2.570565202D-03 4.593026620D-07 -4.402182290D-11 1.750795738D-15 0.000000000D+00 1.155055657D+05-1.670545591D+02 C3H4N2 Imidogen Glyoxaline 1,3 Diazole HF298=32.030+/-2 kcal Burcat G3B3 3 T08/10 C 3.00H 4.00N 2.00 0.00 0.00 0 68.0773400 134013.520 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 3.103767082D+00 3.996909790D-02-6.279691300D-04 4.072636940D-06-8.351743110D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.464197974D+04 1.090149910D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 1.046260773D+00 1.285358855D-02 5.602455690D-05-9.048589460D-08 3.940899740D-11 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.490002342D+04 2.129124869D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 9.390500240D+00 1.350773880D-02-4.766090640D-06 7.605537680D-10-4.519313870D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.157148403D+04-2.715947718D+01 C3H4O CH2=CH-CHO Acrolein Propenal HF298=-68.065+/-8 kJ Burcat G3B3 3 T11/10 C 3.00H 4.00O 1.00 0.00 0.00 0 56.0632600 -68065.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 3.632209740D+03-2.766780226D+02 1.161827105D+01-6.378194670D-02 3.971925450D-04 -1.047384078D-06 1.222877896D-09 0.000000000D+00-9.236012010D+03-2.186168902D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 -1.489626390D+05 2.950465486D+03-1.708162364D+01 8.211600430D-02-9.464071400D-05 5.938675740D-08-1.548345291D-11 0.000000000D+00-2.332729468D+04 1.226287740D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 3.076440013D+06-1.459772605D+04 3.089919018D+01-2.754928703D-03 5.287937090D-07 -5.572249730D-11 2.427324612D-15 0.000000000D+00 7.561164800D+04-1.715175671D+02 C3H4O2 Acrylic Acid CH2=CH-C(O)-OH Burcat G3B3 calc HF298=-326.051 kJ 3 A01/05 C 3.00H 4.00O 2.00 0.00 0.00 0 72.0626600 -326050.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 4.336761950D+03-3.040849404D+02 1.194423940D+01-9.957129370D-02 7.417088960D-04 -2.158414616D-06 2.520619815D-09 0.000000000D+00-4.006963630D+04-2.048987021D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 -5.496579280D+04 1.466672610D+03-1.138054240D+01 7.897860630D-02-9.437186760D-05 5.964717580D-08-1.543385710D-11 0.000000000D+00-4.714959470D+04 8.731595740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 2.182326154D+06-1.164023993D+04 2.949704226D+01-1.339778071D-03 1.614518970D-07 -9.792861820D-12 2.123752855D-16 0.000000000D+00 2.522497078D+04-1.579657969D+02 C3H5 Allyl radical CH3-CH=CH* Burcat G3B3 calc HF298=63.464 kcal 3 A12/04 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 265533.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 1.111117158D+03-5.358900310D+01 4.571211840D+00 1.723382511D-03 4.583143540D-05 -5.336964460D-08 4.096103400D-12 0.000000000D+00 3.050384182D+04 4.322737240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 -1.208717941D+05 2.217752429D+03-1.220459386D+01 6.367106630D-02-7.120871220D-05 4.491153190D-08-1.184698425D-11 0.000000000D+00 2.024966192D+04 9.273376100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 4.326553430D+06-1.734308805D+04 3.081507467D+01-2.829729117D-03 4.949951080D-07 -4.642376200D-11 1.806268495D-15 0.000000000D+00 1.350178104D+05-1.790999799D+02 C3H5 Cyclopropyl radical Melius H4 3 T02/03 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 279909.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 8.867169560D+02-4.552900610D+01 4.680270990D+00 1.016449052D-03-1.058963195D-04 7.753551560D-07-1.159803040D-09 0.000000000D+00 3.244307270D+04 3.299513120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 -1.256800195D+05 3.367716180D+03-2.686423241D+01 1.162656674D-01-1.521784174D-04 1.046955302D-07-2.907608176D-11 0.000000000D+00 1.804901532D+04 1.651283782D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 3.347798250D+06-1.550616473D+04 3.038354516D+01-2.542141770D-03 4.405949150D-07 -4.067916870D-11 1.549538416D-15 0.000000000D+00 1.235502931D+05-1.773214363D+02 C3H5Cl 3 Chloro-1-Propene CH2=CH-CH2Cl Burcat G3B3 calc HF298=88.3 cal 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 369.447 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 -1.747559967D+03 9.777780650D+01 1.629857546D+00 3.881063890D-02-1.432726322D-04 4.188176980D-07-3.417982410D-10 0.000000000D+00-2.122498087D+03 1.986531210D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 -1.957505622D+05 3.897445650D+03-2.539724968D+01 1.137220326D-01-1.439650175D-04 9.619620360D-08-2.602843388D-11 0.000000000D+00-1.920647996D+04 1.654023904D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 3.787031940D+06-1.616713919D+04 3.235776560D+01-1.971217135D-03 2.345202413D-07 -1.180441306D-11 7.299049170D-17 0.000000000D+00 9.424894210D+04-1.824726249D+02 C3H5Cl 1Chloro-1-propen CHCl=CH-CH3 Burcat G3B3 calc HF298=-1.936 kcal 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 -8100.224 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 -3.220053450D+03 3.039079448D+02-6.615933240D+00 1.602191055D-01-9.133665690D-04 2.822028949D-06-3.418451060D-09 0.000000000D+00-3.771572200D+03 4.928840780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 -2.036163201D+05 3.452679730D+03-1.831205442D+01 8.482921780D-02-9.602402100D-05 5.973077600D-08-1.543235912D-11 0.000000000D+00-1.890217784D+04 1.292331229D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 4.285664890D+06-1.793202896D+04 3.416360640D+01-2.947792154D-03 5.181063230D-07 -4.884454530D-11 1.910911356D-15 0.000000000D+00 1.043976238D+05-1.968220491D+02 C3H5N Propionitryle C2H5CN Burcat G3B3 calc HF298=12.7 kcal 3 A 1/05 C 3.00H 5.00N 1.00 0.00 0.00 0 55.0785400 53191.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 -1.260344871D+03 1.478078628D+02-1.699600438D+00 8.738732180D-02-4.588445720D-04 1.439819286D-06-1.738258277D-09 0.000000000D+00 4.197796850D+03 2.951263861D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 -1.513229096D+05 2.728076040D+03-1.523491043D+01 7.639692860D-02-8.616921000D-05 5.464305730D-08-1.450376419D-11 0.000000000D+00-7.846776570D+03 1.100014383D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 4.663801140D+06-1.931374390D+04 3.513315610D+01-3.314800740D-03 5.955397670D-07 -5.739300930D-11 2.295000466D-15 0.000000000D+00 1.205679611D+05-2.066267740D+02 C3H5NO2 NitroCycloPropane Burcat G3B3 calc HF298=5.027 kcal 3 A 2/05 C 3.00H 5.00N 1.00O 2.00 0.00 0 87.0773400 21032.968 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 -4.233818540D+03 2.763051052D+02-3.025189034D+00 1.010162257D-01-5.675177370D-04 1.998473297D-06-2.472171729D-09 0.000000000D+00-4.119233590D+02 3.792762980D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 -2.232346495D+05 5.036331130D+03-3.801976170D+01 1.694124310D-01-2.197970992D-04 1.471590821D-07-3.972768680D-11 0.000000000D+00-2.143847141D+04 2.277328081D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 2.959612743D+06-1.653412317D+04 4.021014620D+01-3.357555180D-03 6.201841540D-07 -6.064498320D-11 2.442166401D-15 0.000000000D+00 9.428935890D+04-2.309372271D+02 C3H5O CH3CH2*CO PROPANAL Radical Janoschek Rossi HF298=-32.83kJ 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -32830.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 5.244969100D+03-3.432976010D+02 1.080125586D+01-1.043387371D-02-1.704248259D-04 1.234065610D-06-2.094660683D-09 0.000000000D+00-4.690811890D+03-2.099197549D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 -2.143174758D+05 4.019422380D+03-2.235114606D+01 8.963105260D-02-9.835976600D-05 5.970506970D-08-1.518580298D-11 0.000000000D+00-2.413003296D+04 1.545745924D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 4.437456650D+06-1.897641825D+04 3.457311660D+01-3.341883720D-03 6.094791350D-07 -5.966194730D-11 2.423787278D-15 0.000000000D+00 1.078473753D+05-1.997014027D+02 C3H5O CH3-C(O)-CH2 Acetone Radical HF298=-33.34 kJ Janoschek Rossi Int JCK 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -33340.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 7.610186690D+03-5.507162560D+02 1.774771769D+01-1.266548629D-01 7.265940990D-04 -1.880659631D-06 2.021473414D-09 0.000000000D+00-4.161183020D+03-4.783543910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 -1.665010450D+05 3.143100924D+03-1.777306814D+01 8.339585780D-02-9.509163380D-05 5.943416850D-08-1.539190736D-11 0.000000000D+00-2.015412832D+04 1.267223860D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 4.278527040D+06-1.778853212D+04 3.345224480D+01-2.839352290D-03 4.908502240D-07 -4.546700540D-11 1.746139576D-15 0.000000000D+00 1.007041407D+05-1.914165591D+02 C3H5O *CH2C2H3O Propylene Oxide Radical Burcat G3B3 calc HF298=24.873 kcal 3 A11/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 104068.632 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 1.728522773D+03-1.348082738D+02 7.394172590D+00-3.172724570D-02 2.776735166D-04 -8.588695720D-07 1.212559030D-09 0.000000000D+00 1.117995973D+04-4.955479830D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 -2.198512429D+05 4.260849680D+03-2.747124186D+01 1.167516735D-01-1.454901909D-04 9.595623800D-08-2.570546474D-11 0.000000000D+00-8.388270310D+03 1.756976877D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 3.877830460D+06-1.677266101D+04 3.305150610D+01-2.436626646D-03 3.945351370D-07 -3.374914200D-11 1.177589668D-15 0.000000000D+00 1.103030843D+05-1.895473749D+02 C3H5O2 Propionic acid Radical C2H5COO* HF298=-50.950+/-2 kcal REF=Burcat G3B3 3 T11/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -213174.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 7.229615950D+03-4.570225940D+02 1.424283277D+01-5.652481340D-02 1.837426387D-04 8.040385470D-08-6.695919200D-10 0.000000000D+00-2.622326645D+04-3.275329400D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 -2.705799837D+05 4.902408290D+03-2.797881846D+01 1.123093213D-01-1.264963303D-04 7.692061910D-08-1.938285213D-11 0.000000000D+00-5.015354880D+04 1.864621058D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 4.265700740D+06-1.913291098D+04 3.760182580D+01-3.207611760D-03 5.202122450D-07 -4.507046500D-11 1.621950612D-15 0.000000000D+00 8.561633790D+04-2.155023418D+02 C3H5O2 Methyl acetate ester C3 Radical HF298=-52.973+/-2 kcal Burcat G3B3 3 T10/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -221639.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 -2.531289199D+03 1.446848542D+02 6.014424600D-01 4.791311370D-02-1.224186516D-04 3.173262740D-07-3.406511390D-10 0.000000000D+00-2.918616353D+04 2.418397599D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 -2.255964362D+05 3.860965340D+03-2.211819291D+01 1.025872722D-01-1.164641900D-04 7.042886420D-08-1.750692835D-11 0.000000000D+00-4.647887960D+04 1.498281172D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 3.612571240D+06-1.665752904D+04 3.585020910D+01-2.664098150D-03 4.624630390D-07 -4.308885440D-11 1.666819677D-15 0.000000000D+00 6.889402730D+04-2.033012822D+02 C3H5OH Propenol CH2=CH-CH2OH HF298=-29.552+/-2. kcal REF=Elke Goos G3B3 3 T06/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -123645.568 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 -1.965153372D+03 1.329121711D+02 5.927885020D-01 3.384277700D-02 3.159213711D-06 -2.978398693D-07 7.887940320D-10 0.000000000D+00-1.711433418D+04 2.460270013D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 -2.384256563D+05 4.382474780D+03-2.758409901D+01 1.178759527D-01-1.412317455D-04 9.092803950D-08-2.405159403D-11 0.000000000D+00-3.657589660D+04 1.775544572D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 4.107469670D+06-1.887157955D+04 3.762667210D+01-3.319784490D-03 5.943819040D-07 -5.902665690D-11 2.469627933D-15 0.000000000D+00 9.445099090D+04-2.193885184D+02 C3H6O CyC3H5-OH CycloPropanol Burcat G3B3 Calc. HF298=-101.50 kJ 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -101503.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 -1.093675530D+03 3.436232190D+01 4.475252910D+00-2.862740736D-02 3.368637510D-04 -1.154910203D-06 1.738609885D-09 0.000000000D+00-1.396512591D+04 8.377432890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 -3.064205429D+05 6.019041570D+03-4.206514310D+01 1.643541834D-01-2.094448535D-04 1.384639961D-07-3.688768700D-11 0.000000000D+00-4.069893770D+04 2.506610868D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 3.915107820D+06-1.759638951D+04 3.554407320D+01-1.969089472D-03 2.539362778D-07 -1.472039048D-11 1.992649116D-16 0.000000000D+00 8.954713470D+04-2.085375749D+02 C3H6O Propionaldehyde CH3CH2CHO HF298=-44.253+/-2 kcal REF=Burcat G3B3 3 T05/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -185154.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 -3.492719630D+03 3.089039645D+02-6.185388040D+00 1.466618479D-01-8.318731920D-04 2.594996724D-06-3.125878800D-09 0.000000000D+00-2.502853167D+04 4.746137440D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 -2.410661827D+05 4.210388000D+03-2.415884317D+01 1.009753015D-01-1.125006989D-04 6.937093310D-08-1.788667215D-11 0.000000000D+00-4.348626550D+04 1.594698604D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 5.059517370D+06-2.172404776D+04 3.964636830D+01-3.850083490D-03 7.038094460D-07 -6.903069780D-11 2.809045985D-15 0.000000000D+00 1.056177932D+05-2.376676548D+02 C3H6O Acetone CH3-O-CH3 HF298=-214.814+/-0.26 REF=ATcT A 3 ATcT/A C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -214814.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 6.846369460D+03-4.934367130D+02 1.608546982D+01-1.011179859D-01 5.558778000D-04 -1.367580433D-06 1.461561687D-09 0.000000000D+00-2.619792875D+04-4.305814930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 -2.432896318D+05 4.438395120D+03-2.540777969D+01 1.025793089D-01-1.137113717D-04 6.977060670D-08-1.794458680D-11 0.000000000D+00-4.804899590D+04 1.677299052D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 4.847278020D+06-2.131889568D+04 3.927883560D+01-4.006152660D-03 7.528424380D-07 -7.578398360D-11 3.159323889D-15 0.000000000D+00 9.929005910D+04-2.341728617D+02 C3H6O Propylene Oxide CH3-C2H3O Swalen & Hirshbach JPC 27 (1957),100. 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -92760.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 -2.089725179D+03 1.524866317D+02-3.606096540D-01 5.479615760D-02-2.146123502D-04 5.542111580D-07-3.824035150D-10 0.000000000D+00-1.336974417D+04 2.550326597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 -2.555306560D+05 4.857197370D+03-3.145376615D+01 1.274651328D-01-1.536368946D-04 9.964262800D-08-2.655285808D-11 0.000000000D+00-3.480229590D+04 1.959167574D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 4.417490060D+06-2.019427530D+04 3.885188720D+01-3.606449410D-03 6.591634410D-07 -6.452421370D-11 2.617112080D-15 0.000000000D+00 1.063339788D+05-2.319320510D+02 C3H6O -CH2CH2CH2O- OXETANE HF298=-19.38 kcal Burcat G3B3; Dorofeeva Thermochim 3 A11/04 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -81085.920 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 -1.395742898D+03 7.908513290D+01 2.211948788D+00 4.652492360D-02-3.977534910D-04 1.598934050D-06-2.018812622D-09 0.000000000D+00-1.162780018D+04 1.436252519D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 -3.790170370D+05 7.341061320D+03-4.825138240D+01 1.685975174D-01-2.040781689D-04 1.311221245D-07-3.447114570D-11 0.000000000D+00-4.439728740D+04 2.881552873D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 4.549727370D+06-2.132075645D+04 3.968394850D+01-3.616932040D-03 6.439845030D-07 -6.140998240D-11 2.427255559D-15 0.000000000D+00 1.143526250D+05-2.405150802D+02 C3H6O Vinyl Methyl Ether C2H3-O-CH3 Burcat G3B3 Calc. HF298=-100.378 kJ 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -100378.344 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 -4.163416370D+03 3.053435728D+02-4.853165180D+00 1.425284218D-01-8.595472150D-04 2.780722146D-06-3.443149010D-09 0.000000000D+00-1.500300611D+04 4.362672420D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 -2.519057251D+05 4.424451320D+03-2.465236290D+01 1.014459528D-01-1.141994931D-04 7.070535890D-08-1.818906446D-11 0.000000000D+00-3.440735350D+04 1.651941840D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 5.078048020D+06-2.099455891D+04 3.785548010D+01-3.126961789D-03 5.166725460D-07 -4.760418550D-11 1.861198571D-15 0.000000000D+00 1.121008504D+05-2.230973103D+02 C3H6O2 Propanoic acid HF298=-107.760+/-2 kcal REF=Burcat G3B3 3 T11/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -450867.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 5.558345980D+03-3.455874710D+02 1.145188777D+01-2.279295073D-02-4.683055270D-05 9.182707160D-07-1.828747972D-09 0.000000000D+00-5.519552970D+04-2.195675862D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 -2.572228120D+05 4.815664790D+03-2.872166533D+01 1.181471202D-01-1.330523906D-04 8.135314020D-08-2.061004214D-11 0.000000000D+00-7.819050770D+04 1.884619199D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 5.236512400D+06-2.237247878D+04 4.166234810D+01-3.312493470D-03 4.986165980D-07 -3.913393890D-11 1.233302251D-15 0.000000000D+00 7.716687430D+04-2.455128472D+02 C3H6O2 Methyl acetate ester HF298=-99.228+/-2 kcal REF=Burcat G3B3 3 T10/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -415169.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 2.138167829D+03-9.247143580D+01 3.047875400D+00 8.697639800D-02-6.153793980D-04 2.224048470D-06-2.946310353D-09 0.000000000D+00-5.175857350D+04 8.539715070D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 -3.565473940D+05 5.937060170D+03-3.131246871D+01 1.175404870D-01-1.257507757D-04 7.362347880D-08-1.802137644D-11 0.000000000D+00-7.987050310D+04 2.049135723D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 5.386719030D+06-2.322351912D+04 4.289156900D+01-4.066349290D-03 7.410409850D-07 -7.255245370D-11 2.949752718D-15 0.000000000D+00 8.656149290D+04-2.555385167D+02 C3H6O2 EthylFormat HC(O)OC2H5 HF298=-90.15+/-2 kcal REF=Burcat G3B3 3 T03/08 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -377187.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 -1.605310219D+03 1.638875712D+02-1.591000655D+00 1.079187191D-01-6.198228770D-04 2.009751500D-06-2.461166340D-09 0.000000000D+00-4.796979060D+04 3.171722180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 -2.990252933D+05 5.183576730D+03-2.917187702D+01 1.172983769D-01-1.303162699D-04 7.925578620D-08-2.010383350D-11 0.000000000D+00-7.141359530D+04 1.917356539D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 5.310190630D+06-2.305376165D+04 4.302268970D+01-4.059833380D-03 6.873304510D-07 -6.222319220D-11 2.341481574D-15 0.000000000D+00 8.987718290D+04-2.551302731D+02 C3H6O2 HydroxyPeroxyPropane HF298=-43.416 kcal Burcat G3B3 3 T02/10 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -181652.544 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 -5.806935660D+02 5.503909600D+01 1.879278840D+00 8.525652030D-02-4.942452340D-04 1.599976659D-06-1.809815055D-09 0.000000000D+00-2.445563282D+04 1.966946576D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 -4.676058290D+05 8.291508590D+03-4.951540910D+01 1.847648987D-01-2.243951568D-04 1.446524371D-07-3.801264760D-11 0.000000000D+00-6.239228370D+04 3.051928331D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 5.852043430D+06-2.495270016D+04 4.718330450D+01-3.166936910D-03 4.329470450D-07 -3.155515551D-11 9.223203320D-16 0.000000000D+00 1.244630110D+05-2.786202117D+02 C3H6O3 Lactic Acid CH3CH(OH)C(O)-OH HF298=-145.86+/-2 kcal Burcat G3B3 3 T11/08 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -610278.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 1.593061865D+03-1.498458642D+02 9.350564420D+00-7.469313440D-02 7.362479180D-04 -2.364958698D-06 2.942991101D-09 0.000000000D+00-7.521677970D+04-6.505776090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 -1.699883827D+05 3.243366380D+03-2.193008718D+01 1.202166823D-01-1.463259821D-04 9.421156630D-08-2.466075075D-11 0.000000000D+00-9.013527630D+04 1.473491247D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 4.735781390D+06-2.027394612D+04 4.241024360D+01-2.603787438D-03 3.344975880D-07 -1.813526481D-11 1.527555474D-16 0.000000000D+00 4.403065530D+04-2.434276580D+02 C3H6O3 1,3,5-Trioxane Cy (CH2O)3 HF298=-113.779+/-2 kcal GAS Burcat G3B3 3 T10/10 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -476051.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 -4.282501140D+03 2.813926887D+02-2.676995965D+00 6.383224120D-02-1.756486064D-04 3.367551410D-07-7.496338000D-11 0.000000000D+00-5.998651000D+04 3.684463190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 -4.567372700D+05 7.979961760D+03-5.030437920D+01 1.805592717D-01-2.079338807D-04 1.271555750D-07-3.202056450D-11 0.000000000D+00-9.568012450D+04 2.998688388D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 4.567396710D+06-2.331881735D+04 4.731705400D+01-4.315407240D-03 8.064791410D-07 -8.081476640D-11 3.356450620D-15 0.000000000D+00 7.618841570D+04-2.883521950D+02 C3H6S Cyclo Thiethane Burcat G3B3 cakc HF298=15.527 kcal 3 T11/08 C 3.00H 6.00S 1.00 0.00 0.00 0 74.1457400 65220.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 3.341855570D+03-2.329607913D+02 9.536464540D+00-4.474359090D-02 1.902361970D-04 -1.185485472D-07-6.128999990D-11 0.000000000D+00 6.919823740D+03-1.508629111D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 -1.866193682D+05 4.399487030D+03-3.304653380D+01 1.398752006D-01-1.777503262D-04 1.216720353D-07-3.396013280D-11 0.000000000D+00-1.286647723D+04 2.011041243D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 7.476380240D+06-3.143446084D+04 5.308438600D+01-1.007215146D-02 2.181334139D-06 -2.433420288D-10 1.096480326D-14 0.000000000D+00 1.948788258D+05-3.337424330D+02 C3H7,n-propyl Radical. Ruscic G3B3 2005 HF298=101.32 kJ 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 101320.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 -3.586920540D+03 2.479114563D+02-1.889388071D+00 7.085286330D-02-2.844343374D-04 6.870240090D-07-5.293608360D-10 0.000000000D+00 9.585943470D+03 3.302346130D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 -2.492144738D+05 4.485185910D+03-2.688600280D+01 1.098565235D-01-1.305396503D-04 8.501019010D-08-2.278438648D-11 0.000000000D+00-1.007537058D+04 1.741036009D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 5.740463940D+06-2.293272503D+04 3.914129460D+01-3.621737310D-03 6.199079960D-07 -5.670405870D-11 2.145446309D-15 0.000000000D+00 1.490119242D+05-2.358624028D+02 C3H7,i-propyl Radical. RUSCIC G3B3 2005 HF298=90.19 kJ 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 90190.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 -3.987611250D+03 2.352648217D+02 8.011211550D-02 4.063094310D-02-8.663405020D-05 -3.394750710D-08 4.943780010D-10 0.000000000D+00 8.271827070D+03 2.629299135D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 -3.180693560D+05 5.456019300D+03-3.080326889D+01 1.106491182D-01-1.221774455D-04 7.500061360D-08-1.926695749D-11 0.000000000D+00-1.609940666D+04 1.987228584D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 5.950861390D+06-2.436002317D+04 4.048681710D+01-4.232211290D-03 7.659662210D-07 -7.440018310D-11 2.999575509D-15 0.000000000D+00 1.562156525D+05-2.467960478D+02 C3H5NH2 Cyclopropylamine HF298=18.977+/-2 kcal REF=Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 79399.768 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 -4.344031700D+03 2.454835836D+02-7.046525240D-01 3.025230941D-02 2.448248998D-05 -3.397970440D-07 9.304684190D-10 0.000000000D+00 7.037566840D+03 2.894749083D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 -3.404897540D+05 6.586324630D+03-4.551519830D+01 1.752266848D-01-2.209552743D-04 1.456294422D-07-3.877707740D-11 0.000000000D+00-2.165396654D+04 2.688774752D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 4.981981280D+06-2.143563102D+04 4.052435050D+01-2.542531923D-03 3.488103330D-07 -2.306882000D-11 5.014923390D-16 0.000000000D+00 1.349719599D+05-2.448497757D+02 C3H7N AZETIDINE Cy C3H6N:-H HF298=23.47 kcal Kamo Nippon Kagaknkai Shi (1987) 3 T12/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 98198.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 -5.244147440D+02 9.245308390D+01-3.022725887D-01 8.002300020D-02-6.160471920D-04 2.377660373D-06-3.061919626D-09 0.000000000D+00 1.000223624D+04 2.273687995D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 -3.600609480D+05 7.271324150D+03-5.061070970D+01 1.843979387D-01-2.281195049D-04 1.495827535D-07-4.003156910D-11 0.000000000D+00-2.219383864D+04 2.967863383D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 4.833408040D+06-2.318367847D+04 4.383835380D+01-4.011820480D-03 7.203809810D-07 -6.922795080D-11 2.755755815D-15 0.000000000D+00 1.462573200D+05-2.696377180D+02 C3H7NO2 Nitropropane HF298=-30.702+/-2. kcal Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00O 2.00 0.00 0 89.0932200 -128457.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 1.951287725D+03-1.002613486D+02 6.113496430D+00-5.283674010D-03 1.897799921D-04 -4.677405980D-07 5.071861190D-10 0.000000000D+00-1.744769659D+04 4.227218340D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 -1.971652899D+05 3.871675440D+03-2.572647962D+01 1.289596526D-01-1.483758068D-04 9.303661710D-08-2.434171834D-11 0.000000000D+00-3.509327680D+04 1.689278990D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 5.234273880D+06-2.561752458D+04 5.300153080D+01-6.544817590D-03 1.279731001D-06 -1.320216533D-10 5.603059620D-15 0.000000000D+00 1.316040804D+05-3.160333273D+02 C3H7NO3 PropylNitrate HF298=-43.780+/-2. kcal REF=Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -183175.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 -6.426556510D+03 5.384951760D+02-1.277765835D+01 2.589140278D-01-1.519974465D-03 4.887152100D-06-6.070430630D-09 0.000000000D+00-2.620358049D+04 7.880197470D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 -3.380534930D+05 6.105650870D+03-3.757369650D+01 1.605655703D-01-1.838668899D-04 1.134143911D-07-2.904109323D-11 0.000000000D+00-5.247220350D+04 2.371306474D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 5.821777290D+06-2.817131082D+04 5.752406160D+01-7.197857810D-03 1.432857158D-06 -1.500978256D-10 6.449441710D-15 0.000000000D+00 1.400634777D+05-3.452719410D+02 C3H7NO3 L-serine amino acid gaseous form. HO-CH2CH(NH2)C(O)OH Burcat G3B3 calc. 3 T04/06 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -579107.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 -4.953960820D+03 3.036267605D+02-2.527115085D+00 1.080516707D-01-4.211773480D-04 1.113708956D-06-1.052074930D-09 0.000000000D+00-7.342263840D+04 4.277456840D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 -2.224591055D+05 4.251774650D+03-2.630355375D+01 1.344553342D-01-1.537104234D-04 9.491195730D-08-2.439108763D-11 0.000000000D+00-9.157298830D+04 1.774472587D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 4.875166700D+06-2.434189180D+04 5.329662910D+01-5.864405490D-03 1.137670354D-06 -1.165383839D-10 4.911840540D-15 0.000000000D+00 6.886426760D+04-3.099833199D+02 C3H7O Propanoxy Radical C3H7O* HF298=-8.477+/-2 kcal Burcat G3B3 3 T07/10 C 3.00H 7.00O 1.00 0.00 0.00 0 59.0870800 -35467.768 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 -4.777508720D+02 7.270031950D+01 4.324130780D-01 6.761270740D-02-3.328605170D-04 1.057096043D-06-1.198331100D-09 0.000000000D+00-6.399148450D+03 2.176904564D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 -2.952753317D+05 5.304425150D+03-3.235469880D+01 1.308220105D-01-1.541574782D-04 9.869838490D-08-2.606463987D-11 0.000000000D+00-3.046744599D+04 2.038301234D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 5.498320180D+06-2.371299005D+04 4.358561910D+01-4.084397520D-03 7.340728110D-07 -7.072176450D-11 2.825702345D-15 0.000000000D+00 1.351325052D+05-2.630008241D+02 C3H7OO PropylPeroxy radical HF298=-10.150+/-2. kcal Burcat G3B3 3 T04/10 C 3.00H 7.00O 2.00 0.00 0.00 0 75.0864800 -42467.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 3.028724180D+03-1.712217339D+02 5.739037060D+00 4.705849260D-02-3.302950860D-04 1.256838867D-06-1.592132761D-09 0.000000000D+00-6.745583500D+03-1.516095237D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 -4.295148270D+05 7.411636960D+03-4.252579460D+01 1.556632381D-01-1.772259178D-04 1.090121072D-07-2.774200375D-11 0.000000000D+00-4.165299650D+04 2.643665822D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 5.797578980D+06-2.557769962D+04 4.765756210D+01-4.442973960D-03 8.042711080D-07 -7.813819920D-11 3.150806249D-15 0.000000000D+00 1.447062447D+05-2.879555218D+02 C3H7S PropylThiol Radical C3H7S* HF298=18.072 kcal Burcat G3B3 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 75613.248 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 -3.018633504D+02 1.759650263D+01 2.503031126D+00 5.350025120D-02-2.551380735D-04 8.318454550D-07-9.397336500D-10 0.000000000D+00 6.921777540D+03 1.466025870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 -3.083700919D+05 5.465306760D+03-3.230769980D+01 1.320819660D-01-1.562323230D-04 9.924091990D-08-2.589074454D-11 0.000000000D+00-1.812094238D+04 2.063798743D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 5.391461630D+06-2.293418674D+04 4.324975270D+01-4.375298650D-03 7.913752680D-07 -7.715584240D-11 3.106952416D-15 0.000000000D+00 1.437363361D+05-2.565241167D+02 C3H7S 2-PropylThiol Radical CH3CHS*CH3 HF298=16.776 kcal Burcat G3B3 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 70190.784 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 -2.618849954D+03 1.981312360D+02-2.764974009D+00 1.136293156D-01-5.682950040D-04 1.623498398D-06-1.748338182D-09 0.000000000D+00 5.711565700D+03 3.462844890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 -3.885942420D+05 6.537260020D+03-3.731813880D+01 1.425692190D-01-1.647796806D-04 1.012222556D-07-2.551243567D-11 0.000000000D+00-2.405058375D+04 2.340850191D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 4.122223790D+06-1.913136871D+04 3.950765810D+01-2.485846686D-03 3.433453960D-07 -2.706822092D-11 9.414358850D-16 0.000000000D+00 1.186432228D+05-2.301570219D+02 C3H8O2 DiMethoxyMethane CH3-O-CH2-O-CH3 Burcat G3B3 calc 3 A11/04 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -345966.592 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 -1.711928417D+03 1.118495775D+02 4.563026350D-01 8.922162600D-02-3.913799830D-04 1.095184968D-06-1.248219880D-09 0.000000000D+00-4.448291980D+04 2.305748807D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 -3.430769840D+05 5.309318200D+03-2.537377653D+01 1.053146375D-01-1.044537705D-04 5.848388550D-08-1.395718930D-11 0.000000000D+00-6.931287670D+04 1.749474296D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 7.580531040D+06-3.050692158D+04 5.266496820D+01-5.622127880D-03 9.450600980D-07 -8.462733220D-11 3.145351603D-15 0.000000000D+00 1.401673064D+05-3.217094530D+02 C3H8O3 Glycerol HF298=-577.9+/-1.1 kJ REF=Da silva et al JCT 20,(1988),1353 3 T06/06 C 3.00H 8.00O 3.00 0.00 0.00 0 92.0938200 -577900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 -3.517450190D+03 1.364753588D+02 4.658524140D+00-4.556535840D-02 9.619945820D-04 -3.894588440D-06 5.435038960D-09 0.000000000D+00-7.300360630D+04 1.657531605D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 -9.325137810D+04 1.164019081D+03-4.061342830D+00 8.008364360D-02-9.373957070D-05 6.135550520D-08-1.651684988D-11 0.000000000D+00-7.808372220D+04 5.440830430D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 7.307525140D+06-2.753598486D+04 5.224362570D+01-4.451487180D-03 6.795864080D-07 -5.269821690D-11 1.585951240D-15 0.000000000D+00 9.410756620D+04-3.058669107D+02 C3H8S PropylThiol C3H7SH HF298=-15.509 kcal Burcat G3B3 3 T12/08 C 3.00H 8.00S 1.00 0.00 0.00 0 76.1616200 -64.890 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 -4.004177290D+03 2.932192427D+02-4.381142180D+00 1.512875618D-01-9.000483930D-04 2.855432351D-06-3.399055110D-09 0.000000000D+00-3.203757800D+03 4.358560410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 -3.087608890D+05 5.573137980D+03-3.239436410D+01 1.314581444D-01-1.536524165D-04 9.869340240D-08-2.624133966D-11 0.000000000D+00-2.780654754D+04 2.096388214D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 6.823562300D+06-2.787381946D+04 4.860549170D+01-5.294144040D-03 9.546916110D-07 -9.159309640D-11 3.614468310D-15 0.000000000D+00 1.656570163D+05-2.939533284D+02 C3H9Bi Bi(CH3)3 HF298=194.+/-14 kJ Martinho Simoes Webbook CAS # 593-91-9 3 T04/09 BI 1.00C 3.00H 9.00 0.00 0.00 0 254.0839400 194000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 1.205344421D+04-6.767190740D+02 1.548776039D+01-4.797690000D-02 3.001124543D-04 -2.739371392D-07-4.908276930D-10 0.000000000D+00 2.285157611D+04-4.274112960D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 7.134960400D+04-8.995213640D+02 5.955586250D+00 5.552698010D-02-7.309913930D-05 5.514627290D-08-1.657642528D-11 0.000000000D+00 2.499813685D+04-6.913255690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 7.572121800D+06-2.724405214D+04 4.895524960D+01-3.679205210D-03 5.644900870D-07 -4.491730530D-11 1.416098297D-15 0.000000000D+00 1.870115960D+05-2.899115782D+02 C3H9Sb SB(CH3)3 HF298=9.2+/-1.03 kcal Allendorf BAC/MP4 3 T04/09 SB 1.00C 3.00H 9.00 0.00 0.00 0 166.8635600 38492.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 1.519176061D+04-9.020394760D+02 1.980947782D+01-3.587037120D-02-1.058681537D-04 1.413212273D-06-2.726864709D-09 0.000000000D+00 4.916475870D+03-6.414957930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 -1.310354709D+05 2.643061662D+03-1.294091049D+01 8.839930380D-02-9.883734670D-05 6.458349930D-08-1.784826968D-11 0.000000000D+00-1.018572141D+04 1.027882228D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 7.026666150D+06-2.861661717D+04 5.185531620D+01-5.286560310D-03 9.834324640D-07 -9.797843080D-11 4.043507180D-15 0.000000000D+00 1.742792108D+05-3.116161934D+02 C3N2O Oxopropanedinitrile NC-CO-NC Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 3.00N 2.00O 1.00 0.00 0.00 0 80.0449800 247500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 1.106828425D+03-1.270765414D+00 1.295396539D+00 7.142037700D-02-3.719963670D-04 1.316783755D-06-1.925180791D-09 0.000000000D+00 2.779739761D+04 1.727475329D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 1.114948240D+05-1.954611762D+03 1.613087532D+01-7.946973790D-03 1.828836751D-05 -1.491342666D-08 4.309553790D-12 0.000000000D+00 3.668744160D+04-5.886800480D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 7.616487860D+05-5.246839540D+03 1.962876136D+01-1.382603243D-03 2.960423127D-07 -3.325036290D-11 1.519880587D-15 0.000000000D+00 5.643843250D+04-8.744895460D+01 C4 singlet HF0=250.13+/-2 kcal Karton Martin Mol. Phys 2009 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1055712.532 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 -9.291357190D+01 6.020243140D+01 5.242992050D-03 6.458780520D-02-2.899179675D-04 7.403355730D-07-8.080073270D-10 0.000000000D+00 1.252328368D+05 1.842631777D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 4.161208620D+02-2.817289621D+02 7.061245930D+00 2.307965634D-03 4.434644680D-06 -6.381933470D-09 2.324953849D-12 0.000000000D+00 1.263433247D+05-1.242588973D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 2.938801765D+05-2.622297170D+03 1.239419187D+01-7.462565950D-04 1.639611385D-07 -1.878808461D-11 8.724375270D-16 0.000000000D+00 1.392966174D+05-4.780887550D+01 C4 triplet HF0=251.06+/-2. kcal Karton Martin Mol Phys 2009 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1059719.775 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 5.015208300D+02 3.824013720D+00 1.883820799D+00 3.562520380D-02-5.961720340D-05 -1.297473416D-07 4.442418350D-10 0.000000000D+00 1.258673505D+05 1.236131784D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 8.356619600D+03-4.347056410D+02 8.174341140D+00-4.780379060D-04 6.343856340D-06 -5.185214840D-09 1.403960142D-12 0.000000000D+00 1.274966767D+05-1.731591824D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 2.922714890D+06-1.044693202D+04 1.974901369D+01-2.908140657D-03 5.812335590D-07 -6.879430830D-11 3.460708440D-15 0.000000000D+00 1.901352924D+05-1.018699054D+02 C4Cl2 Dichloro-Diacetylene ClCC-CCCl Burcat G3B3 calc HF298=108.411 kcal 3 A04/05 C 4.00CL 2.00 0.00 0.00 0.00 0 118.9482000 453591.624 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 -2.609261215D+03 1.853503944D+02-2.157459901D+00 1.078035970D-01-4.177249360D-04 9.716246920D-07-1.013697840D-09 0.000000000D+00 5.158763450D+04 3.112717121D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 1.017685461D+05-2.025895649D+03 1.868035128D+01-9.772494790D-03 1.631803051D-05 -1.139406519D-08 2.941914478D-12 0.000000000D+00 6.118006110D+04-7.198058680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 7.505794120D+05-4.507191980D+03 1.951527964D+01-1.118953160D-03 2.346493248D-07 -2.592351970D-11 1.169459977D-15 0.000000000D+00 7.691460120D+04-8.357100380D+01 C4Cl6 PerChloroButadiene Cl2C=CCl-CCl=CCl2 HF298=-1.723+/-8. kcal Burcat G3B3 3 T05/08 C 4.00CL 6.00 0.00 0.00 0.00 0 260.7590000 -7209.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 -2.657998914D+03 1.525687449D+02 4.298140640D-01 1.185744300D-01-2.936664876D-04 3.642193220D-07-5.909688410D-11 0.000000000D+00-5.234459040D+03 2.801995520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 8.378495530D+04-1.619547351D+03 1.662677118D+01 3.400900210D-02-4.287100070D-05 2.672159487D-08-6.723490980D-12 0.000000000D+00 2.501765579D+03-5.280048710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 -5.233425850D+05-2.477661500D+03 2.979607105D+01-7.052264400D-04 1.539870069D-07 -1.752146687D-11 8.080074300D-16 0.000000000D+00 3.008351700D+03-1.244987670D+02 C4F2 Perfluoro-Diacetylene FCC-CCF Burcat G3B3 calc HF298=51.46 kcal 3 A04/05 C 4.00F 2.00 0.00 0.00 0.00 0 86.0396064 215308.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 -3.270726780D+03 1.765751474D+02-3.898932430D-01 4.601703450D-02 1.315068181D-04 -1.117689095D-06 1.925592266D-09 0.000000000D+00 2.309996510D+04 2.478440838D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 7.498069280D+04-1.757904627D+03 1.692932173D+01-7.670440810D-03 1.558835654D-05 -1.182804891D-08 3.244497750D-12 0.000000000D+00 3.134041823D+04-6.479670460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 9.777651230D+05-5.403751610D+03 2.008029231D+01-1.320259148D-03 2.757274868D-07 -3.037983780D-11 1.368058130D-15 0.000000000D+00 5.390517840D+04-9.157293410D+01 C4F6 Perfluoro 1,3-butadiene HF298=-240. kcal Atkinson Stedeman JCSoc 1962,512 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1004160.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 -2.006195291D+03 1.399321290D+02 1.593847167D+00 1.258476432D-02 5.168924350D-04 -2.299302592D-06 3.244174690D-09 0.000000000D+00-1.241512614D+05 2.607321078D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 5.152166670D+04-1.179006454D+03 9.854133280D+00 4.284127800D-02-4.367446660D-05 2.129745544D-08-4.085809050D-12 0.000000000D+00-1.183781607D+05-2.334692852D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 -1.174820177D+06-2.732946634D+03 3.026212061D+01-1.598426987D-03 3.955404720D-07 -4.873431080D-11 2.373296133D-15 0.000000000D+00-1.172294903D+05-1.379893694D+02 C4F6 PerfluoroCycloButene HF298=-289.4 kcal Atkinson Stedeman JCSoc 1962,512 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1210849.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 2.643849424D+03-7.923782200D+01 1.687262815D+00 9.612614580D-02-3.170587700D-04 7.623950450D-07-8.262748700D-10 0.000000000D+00-1.482673861D+05 1.605285102D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 -1.755434606D+05 2.656362325D+03-1.147697221D+01 9.630894050D-02-1.127138984D-04 6.665882340D-08-1.599174367D-11 0.000000000D+00-1.613416926D+05 9.465953240D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 -6.107381430D+05-4.252415290D+03 3.112799849D+01-1.242950644D-03 2.740443140D-07 -3.142898989D-11 1.458721162D-15 0.000000000D+00-1.320704923D+05-1.474818505D+02 C4H HF298=780.+/-15. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 3 T11/07 C 4.00H 1.00 0.00 0.00 0.00 0 49.0507400 780000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 2.683710626D+03-1.220076900D+02 5.105693460D+00-9.715024310D-03 1.612674635D-04 -3.740771810D-07 1.737836731D-10 0.000000000D+00 9.265380340D+04-8.883064060D-03 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 1.646428324D+05-2.708052973D+03 1.831020148D+01-1.677919715D-02 2.341628855D-05 -1.455695475D-08 3.446236870D-12 0.000000000D+00 1.049003661D+05-7.759702220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 1.461934152D+06-6.242989640D+03 1.700832496D+01-1.121645872D-03 2.072685253D-07 -2.057508361D-11 8.478189300D-16 0.000000000D+00 1.288805587D+05-7.952742270D+01 C4H2 Butadiyne (Diacetylene) Burcat G3B3 calc. HF298=109.536 kcal 3 T07/04 C 4.00H 2.00 0.00 0.00 0.00 0 50.0586800 458298.624 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 4.745192210D+03-2.629048891D+02 8.853104680D+00-5.812343220D-02 4.671401220D-04 -1.159156865D-06 9.076591520D-10 0.000000000D+00 5.430860660D+04-1.627771996D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 2.400396981D+05-3.819897540D+03 2.318472484D+01-2.042424691D-02 2.497410518D-05 -1.343873456D-08 2.683537762D-12 0.000000000D+00 7.148958790D+04-1.084447487D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 2.244330623D+06-8.703211320D+03 2.094052973D+01-1.273299956D-03 2.087236749D-07 -1.819649813D-11 6.522154900D-16 0.000000000D+00 1.053319068D+05-1.073946139D+02 C4H2N2 Fumaronitrile NC-CH=CH-CN Burcat G3B3 HF298=331.+/-3 kJ HF0=334.46 kJ 3 T05/04 C 4.00H 2.00N 2.00 0.00 0.00 0 78.0721600 330996.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 4.340575560D+03-2.980952506D+02 1.085108876D+01-6.087984600D-02 5.325465110D-04 -1.729666313D-06 2.211144541D-09 0.000000000D+00 3.867471070D+04-2.020171633D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 -9.558678590D+03 3.620883320D+02-3.958081330D-01 4.440963800D-02-5.007928530D-05 3.184600580D-08-8.544938480D-12 0.000000000D+00 3.624206590D+04 2.930021875D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 2.450846353D+06-1.179298016D+04 2.875113946D+01-2.191452299D-03 4.099881980D-07 -4.110769760D-11 1.707693852D-15 0.000000000D+00 1.062529984D+05-1.531157985D+02 C4H3 E,1-butene-3yne-1yl Radical Burcat G3B3 calc HF298=129.81 kcal 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 543104.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 1.255622383D+03-5.634804110D+01 4.821556600D+00-8.950489750D-03 1.342900905D-04 -1.589793358D-07-1.517129681D-10 0.000000000D+00 6.380261370D+04 4.631415600D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 1.156433024D+05-1.454953016D+03 7.335993470D+00 2.387528316D-02-3.170362770D-05 2.379663792D-08-7.161490660D-12 0.000000000D+00 7.098569060D+04-1.804455120D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 2.754301124D+06-1.117359229D+04 2.452419326D+01-1.518164983D-03 2.351337444D-07 -1.899825951D-11 6.138890240D-16 0.000000000D+00 1.301420887D+05-1.296036527D+02 C4H3 i-1-butene-3yne-2-yl Burcat G3B3 calc HF298=119.94 kcal 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 501828.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 3.935550970D+03-2.586739722D+02 9.344211360D+00-2.885523408D-02 2.215530567D-04 -5.285279800D-07 4.740818230D-10 0.000000000D+00 5.920439580D+04-1.486322992D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 5.290631900D+04-6.759510050D+02 6.608856810D+00 1.974156062D-02-2.089290359D-05 1.410076481D-08-4.093159670D-12 0.000000000D+00 6.169532500D+04-7.970883690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 2.900499871D+06-1.153996494D+04 2.494375975D+01-1.724471893D-03 2.867552101D-07 -2.543447656D-11 9.307659690D-16 0.000000000D+00 1.276398270D+05-1.295027098D+02 C4H3 1,2,3-butatriene-4-yl is in resonance with i-1-butene-3yne-2-yl and therefore share the same polynomial. C4H4 1-butene-3yne CH2=CH-CCH Burcat G3B3 calc HF298=68.80 kcal HF0=70.37 kcal 3 T06/04 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 287859.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 2.343541723D+02 1.621359434D+01 2.810600802D+00 1.797450191D-02-4.018087580D-05 3.422632830D-07-6.643775120D-10 0.000000000D+00 3.288229680D+04 1.210279809D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 6.782249670D+03 3.865120400D+02-3.947149200D+00 5.350389380D-02-6.584167990D-05 4.476703120D-08-1.244989595D-11 0.000000000D+00 3.173974370D+04 4.378073320D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 3.666653130D+06-1.489937021D+04 2.942062642D+01-2.060279355D-03 3.236552160D-07 -2.667851899D-11 8.875351060D-16 0.000000000D+00 1.220582183D+05-1.658715955D+02 C4H4 Cyclobutadiene HF298=431.722 kJ Burcat G3B3 calc. 3 T10/06 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 431722.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 2.908592855D+03-1.964091189D+02 9.126653510D+00-6.374228130D-02 3.662578010D-04 -7.543434510D-07 6.427356460D-10 0.000000000D+00 5.112110690D+04-1.430749704D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 -6.203494370D+04 1.886305094D+03-1.537729019D+01 8.053519380D-02-1.002319371D-04 6.769285850D-08-1.866118501D-11 0.000000000D+00 4.273423510D+04 1.036707119D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 4.059217750D+06-1.697453164D+04 3.092925522D+01-2.639930204D-03 4.466856790D-07 -4.028550710D-11 1.498838198D-15 0.000000000D+00 1.520637572D+05-1.822559257D+02 C4H4N2 PYRAZINE Melius PJ11 HF298=47.0+/-0.3 kcal Pedley et al 1986 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 195811.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 -5.498695530D+02 1.087747161D+01 4.648737280D+00-2.341070720D-02 2.391308741D-04 -6.092668480D-07 8.345947010D-10 0.000000000D+00 2.185363151D+04 7.407066150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 -2.091869958D+05 4.656358450D+03-3.549182180D+01 1.501031157D-01-1.866307766D-04 1.211532557D-07-3.201594570D-11 0.000000000D+00 1.653708132D+03 2.129152540D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 2.500867764D+06-1.532239227D+04 3.672066590D+01-2.802805295D-03 5.177406920D-07 -5.117191440D-11 2.093885536D-15 0.000000000D+00 1.081272163D+05-2.128060341D+02 C4H4N2 PYRIMIDINE MELIUS PI11 HF298=47.0+/-0.2 kcal Pedley et al 1986 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 196648.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 -1.228047407D+03 5.660945200D+01 3.489031630D+00-1.001539749D-02 1.702602593D-04 -4.433314830D-07 6.655084420D-10 0.000000000D+00 2.180057554D+04 1.212972836D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 -2.385860580D+05 5.039051920D+03-3.704551470D+01 1.524165434D-01-1.880049736D-04 1.212022888D-07-3.184454840D-11 0.000000000D+00-1.523144828D+02 2.222922906D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 2.538935309D+06-1.548660927D+04 3.684898480D+01-2.856791717D-03 5.302419300D-07 -5.266512930D-11 2.165543086D-15 0.000000000D+00 1.092529432D+05-2.138273620D+02 C4H4N2 Succinonitrile NC-CH2-CH2-CN PM3 HF298 Webbook 2003 3 T12/03 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 209700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 4.505268970D+02-8.288287760D+01 7.446842740D+00-3.578259560D-02 4.577077870D-04 -1.725127083D-06 2.611842523D-09 0.000000000D+00 2.322560659D+04-3.097776474D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 -9.215833790D+04 2.336997580D+03-1.673201461D+01 1.026691052D-01-1.324190694D-04 9.100734000D-08-2.544785944D-11 0.000000000D+00 1.302400950D+04 1.162753628D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 3.102877055D+06-1.581993604D+04 3.680007960D+01-3.344952850D-03 6.481278990D-07 -6.667914250D-11 2.824566892D-15 0.000000000D+00 1.144402693D+05-2.065948646D+02 C4H4O Furan Cy HF298=-8.164 kcal Burcat G3B3 3 T05/10 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 -34158.176 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 2.027182007D+03-1.182720651D+02 6.420078880D+00-1.747451755D-02-3.522623290D-05 8.507475570D-07-1.582570795D-09 0.000000000D+00-5.188905180D+03-2.436258031D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 -1.233350855D+05 3.590350470D+03-3.109568367D+01 1.390267753D-01-1.813142598D-04 1.221030900D-07-3.311779510D-11 0.000000000D+00-2.051018818D+04 1.862550152D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 2.522253011D+06-1.386421148D+04 3.216875390D+01-2.067944669D-03 3.385060840D-07 -2.924485806D-11 1.030100915D-15 0.000000000D+00 7.334856150D+04-1.841925963D+02 1,4-C4H4O Vinyl-Ketene H2C=CH-CH=C=O Burcat G3B3 calc HF298=22.72 kJ 3 A 1/05 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 22719.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 6.587128700D+03-4.137263180D+02 1.308130208D+01-8.775595430D-02 6.103438440D-04 -1.684731548D-06 1.882080875D-09 0.000000000D+00 2.167434693D+03-2.847362678D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 -6.290158270D+04 1.444509160D+03-9.153210070D+00 6.929900210D-02-7.901783960D-05 4.982065040D-08-1.316223763D-11 0.000000000D+00-5.453954370D+03 7.626331070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 3.148263975D+06-1.546380196D+04 3.419081660D+01-3.245769870D-03 5.955510510D-07 -5.959028350D-11 2.503239617D-15 0.000000000D+00 9.078336100D+04-1.923757084D+02 C4H4O2 cyclo 1,4-Dioxin HF298=-20.684+/-2. kcal REF=Burcat G3B3 3 T08/10 C 4.00H 4.00O 2.00 0.00 0.00 0 84.0733600 -86541.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 3.587047570D+03-2.850680893D+02 1.226913286D+01-9.463590450D-02 5.946644370D-04 -1.393088564D-06 1.395999154D-09 0.000000000D+00-1.137367771D+04-2.524184136D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 -1.017212876D+05 2.885878916D+03-2.429734223D+01 1.237532712D-01-1.558436556D-04 1.024372783D-07-2.729443607D-11 0.000000000D+00-2.426115611D+04 1.509509047D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 2.937896136D+06-1.530845505D+04 3.580599260D+01-2.228032034D-03 3.618731910D-07 -3.109293417D-11 1.091451026D-15 0.000000000D+00 7.543726230D+04-2.056919682D+02 C4H4O4 Fumaric acid HOC(O)CH=CHC(O)OH trans HF298=-166.460 kcal Burcat G3B3 calc 3 T04/08 C 4.00H 4.00O 4.00 0.00 0.00 0 116.0721600 -696468.640 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 4.205614480D+00 3.502205810D-02-2.813846181D-04 2.327788008D-06-5.208664180D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.635649110D+04 1.269959599D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 -1.708881468D-01 6.155538090D-02-5.140264580D-05 2.040495892D-08-2.649451694D-12 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.603537400D+04 3.005200743D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 1.634783489D+01 1.747020884D-02-7.283223750D-06 1.283936606D-09-8.140239740D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00-9.095133930D+04-5.629816600D+01 C4H4S Thiophene HF298=27.715 kcal Burcat G3B3 3 T11/08 C 4.00H 4.00S 1.00 0.00 0.00 0 84.1405600 115959.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 3.872610560D+03-2.632961033D+02 1.094392903D+01-8.734691680D-02 5.012464760D-04 -9.292262190D-07 6.233921720D-10 0.000000000D+00 1.319924662D+04-1.890508081D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 -1.742415248D+04 1.710827837D+03-1.963665274D+01 1.132394117D-01-1.511892914D-04 1.040098065D-07-2.869662151D-11 0.000000000D+00 6.105885420D+03 1.231619459D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 2.496805237D+06-1.326017060D+04 3.186971070D+01-1.984262616D-03 3.250825840D-07 -2.809927172D-11 9.899726140D-16 0.000000000D+00 8.790674490D+04-1.793739056D+02 C4H5 E n-1,3-Butadiene 1-yl Burcat G3B3 calc HF298=86.84 kcal 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 363338.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 -1.391259008D+03 6.245740360D+01 3.072516301D+00 1.870925652D-02-1.845916599D-05 7.909628650D-08-2.485035744D-11 0.000000000D+00 4.161526530D+04 1.382190377D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 -1.346273329D+05 2.765376947D+03-1.759517455D+01 8.936295250D-02-1.082166972D-04 7.087238290D-08-1.900769293D-11 0.000000000D+00 2.959089268D+04 1.228590407D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 4.107255700D+06-1.725446996D+04 3.337023480D+01-2.572019902D-03 4.348032990D-07 -4.089464630D-11 1.611212430D-15 0.000000000D+00 1.448363474D+05-1.906017847D+02 C4H5 1,3-Butadiene-2-yl Burcat G3B3 calc HF298=75.34 kcal 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 315222.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 2.326980970D+03-8.885312870D+01 4.284178130D+00 1.589863169D-02-5.869259240D-05 4.432260860D-07-7.750272480D-10 0.000000000D+00 3.644858490D+04 5.675832990D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 -6.819849320D+04 1.704746211D+03-1.225013082D+01 7.944279440D-02-9.793992640D-05 6.562852330D-08-1.797072927D-11 0.000000000D+00 2.883612454D+04 9.014649590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 4.176927600D+06-1.743541480D+04 3.403353400D+01-2.627393910D-03 4.366104600D-07 -3.858756370D-11 1.402997978D-15 0.000000000D+00 1.400784006D+05-1.963094084D+02 C4H5 1,2-butadiene-4-yl Burcat G3B3 calc HF298=75.34 kcal Polynomial the same as 1,3-Butadiene-2-yl with which it resonates. C4H5 1-Butayn-3-yl radical HCC-*CH-CH3 Burcat G3B3 calc HF298=76.107 kcal 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 318431.688 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 -3.019913365D+03 2.121020821D+02-1.339361197D+00 4.972956250D-02-2.600170964D-05 -2.085335063D-07 4.497074070D-10 0.000000000D+00 3.569963100D+04 3.095272713D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 -9.444714610D+04 1.473884393D+03-6.849270930D+00 5.797307110D-02-6.047931180D-05 3.528217200D-08-8.695133550D-12 0.000000000D+00 2.951803522D+04 6.388608490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 3.661303180D+06-1.600641756D+04 3.321484570D+01-2.696524762D-03 4.822783980D-07 -4.637439350D-11 1.853408040D-15 0.000000000D+00 1.310663241D+05-1.886787190D+02 C4H5 2-Butayn-1-yl radical CH3-CC-CH2* Burcat G3B3 TS HF298=73.156 kcal 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 306084.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 2.251868405D+02 2.262140243D+01 2.370954725D+00 4.292969390D-02-1.446312422D-04 3.577317430D-07-3.154020749D-10 0.000000000D+00 3.479047330D+04 1.383684407D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 -1.470757993D+05 2.495856444D+03-1.202857428D+01 6.726288690D-02-7.302179960D-05 4.511203210D-08-1.176467888D-11 0.000000000D+00 2.325788270D+04 9.506840170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 4.621146350D+06-1.883804710D+04 3.479889120D+01-3.191101280D-03 5.702860510D-07 -5.470706220D-11 2.178935403D-15 0.000000000D+00 1.482026362D+05-2.015822518D+02 C4H5N Pyrole cy HF298=108.18+/-0.81 kJ Das et al JPCRD 22,(1993),659 3 T05/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 108180.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 3.134284694D+03-2.092887732D+02 9.364761820D+00-6.423561220D-02 3.312296470D-04 -3.890281430D-07 7.870956570D-13 0.000000000D+00 1.212274622D+04-1.290750285D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 -1.438879155D+05 3.822361860D+03-3.244248080D+01 1.459891984D-01-1.884476144D-04 1.262876201D-07-3.412122880D-11 0.000000000D+00-4.634463180D+03 1.939093835D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 3.421463080D+06-1.687428451D+04 3.636921210D+01-2.299574613D-03 3.546261040D-07 -2.837434577D-11 9.004473290D-16 0.000000000D+00 1.090514423D+05-2.128764705D+02 C4H5N Cyclopropane carbonitrile HF298=44.0+/-0.2 kcal Fuchs et al Can JC 1982 3 T09/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 184096.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 1.293401041D+03-4.577884840D+00 1.570086360D+00 5.896497550D-02-3.978192570D-04 1.616281753D-06-2.184799910D-09 0.000000000D+00 2.043397325D+04 1.638541882D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 -1.549345392D+05 3.657862230D+03-2.752453686D+01 1.286053490D-01-1.638351117D-04 1.104544870D-07-3.023817986D-11 0.000000000D+00 4.514661900D+03 1.714432747D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 3.848231590D+06-1.824850591D+04 3.791206880D+01-3.030157546D-03 5.310968080D-07 -4.972410440D-11 1.925478493D-15 0.000000000D+00 1.270121014D+05-2.217544557D+02 C4H5O 1-Ethylketene Radical *CH2CH2CH=C=O HF298=28.459 kcal Elke Goos G3B3 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 119072.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 3.202907160D+03-2.173755505D+02 9.354193020D+00-4.375010400D-02 4.906941700D-04 -1.720930233D-06 2.302013863D-09 0.000000000D+00 1.271654943D+04-1.072856175D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 -9.677876860D+04 1.687898297D+03-7.726283440D+00 6.810117460D-02-7.905675720D-05 5.143060350D-08-1.389627136D-11 0.000000000D+00 4.259574980D+03 7.327065290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 4.556471550D+06-1.852834522D+04 3.685328510D+01-2.830999455D-03 4.252978530D-07 -3.314906300D-11 1.025059866D-15 0.000000000D+00 1.230406671D+05-2.076923086D+02 C4H5O 2-Ethylketene Radical CH3CH*CH=C=O HF298=16.133 kcal Elke Goos G3B3 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 67500.472 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 -1.261411657D+03 9.314755980D+01 5.803105210D-01 8.467871400D-02-3.683573370D-04 8.931630530D-07-7.750077490D-10 0.000000000D+00 5.502986250D+03 2.297095955D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 -2.337943143D+05 3.787808700D+03-1.771760082D+01 8.516224710D-02-9.291373670D-05 5.648057300D-08-1.442186512D-11 0.000000000D+00-1.203377471D+04 1.318070857D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 4.810844430D+06-1.996633169D+04 3.826554090D+01-3.499727070D-03 5.831264900D-07 -5.172143670D-11 1.900299852D-15 0.000000000D+00 1.255291975D+05-2.189908786D+02 C4H5O2 *CH=CHC(O)OCH3 Methyl Acrylate Radical HF298=-13.397 kcal REF=Elke Goos 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -56053.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 3.755270950D+02 3.611947680D+01-2.575344640D-01 1.218589445D-01-7.477587560D-04 2.571755824D-06-3.325330420D-09 0.000000000D+00-9.203244450D+03 2.459060207D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 -1.744963773D+05 3.279612600D+03-1.846675860D+01 1.011719560D-01-1.180314197D-04 7.456037140D-08-1.944042262D-11 0.000000000D+00-2.409904699D+04 1.319801002D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 4.091707430D+06-1.839442258D+04 3.946455600D+01-2.622754778D-03 3.898243500D-07 -3.109683549D-11 1.028882215D-15 0.000000000D+00 9.913795730D+04-2.231486289D+02 C4H5O2 C2H=C*C(O)OCH3 2-Methyl Acrylate Radical HF298=-13.695 kcal Elke Goos 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -57299.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 8.127601750D+02 2.046217052D+01-3.263681940D-01 1.375586856D-01-8.594566960D-04 2.985261933D-06-3.994683800D-09 0.000000000D+00-9.462595130D+03 2.541056597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 -1.127246171D+05 1.950126480D+03-7.623180030D+00 6.834382630D-02-7.211114470D-05 4.301009880D-08-1.087804900D-11 0.000000000D+00-1.858824735D+04 7.664903860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 4.851568920D+06-2.031510709D+04 4.122621540D+01-3.781057580D-03 6.553595830D-07 -6.031540060D-11 2.289512836D-15 0.000000000D+00 1.117279118D+05-2.331953654D+02 C4H6 Dimethyl Acetylene Yost Osborne Garner JACS 63,(1942),492 HF298=34.97 kcal 3 A 1/05 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 146314.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 -4.435691500D+03 3.515986740D+02-6.179710480D+00 1.438751109D-01-7.301693630D-04 1.976014431D-06-2.019841853D-09 0.000000000D+00 1.452598807D+04 4.756308110D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 -2.598609538D+05 4.388118600D+03-2.339526063D+01 9.644718960D-02-1.054750955D-04 6.497843010D-08-1.691457360D-11 0.000000000D+00-4.775857740D+03 1.570529373D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 5.198941590D+06-2.237619275D+04 4.048199320D+01-4.263666710D-03 8.060302360D-07 -8.157539610D-11 3.417321050D-15 0.000000000D+00 1.494967934D+05-2.432029460D+02 C4H6 1,3-butadiene Burcat G3B3 calc HF298=26.49 kcal 3 T05/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 110834.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 -2.179339454D+03 1.107884956D+02 1.999241569D+00 2.964992773D-02-6.306995300D-05 9.640744240D-08 1.403338683D-10 0.000000000D+00 1.108698195D+04 1.711329742D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 -2.428643465D+05 4.555053620D+03-2.830755323D+01 1.169784096D-01-1.392211966D-04 8.957588700D-08-2.366602763D-11 0.000000000D+00-9.132482260D+03 1.810422236D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 5.008466620D+06-2.098021125D+04 3.828384500D+01-3.115938116D-03 5.221897620D-07 -4.853884770D-11 1.895124239D-15 0.000000000D+00 1.370573782D+05-2.276839761D+02 C4H6 1,2-butadiene Burcat G3B3 calc HF298=38.55 kcal 3 T07/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 161314.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 -1.810619113D+03 1.846873746D+02-2.560478229D+00 9.537461590D-02-4.880965980D-04 1.527111385D-06-1.791650472D-09 0.000000000D+00 1.700699283D+04 3.350293530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 -1.563138124D+05 3.117272588D+03-2.019598042D+01 9.991507040D-02-1.213984445D-04 8.056115070D-08-2.193747779D-11 0.000000000D+00 3.620497760D+03 1.345805871D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 5.066874010D+06-2.098209489D+04 3.862218910D+01-3.320029200D-03 5.683385360D-07 -5.196448190D-11 1.964188116D-15 0.000000000D+00 1.432253948D+05-2.295708214D+02 C4H6Cl2 3,4-DichloroButen-1 H2C=CH-CHCl-CH2CL HF298=-12.804 kcal Burcat G3B3 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -53571.936 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 -3.072395753D+03 2.315880334D+02-3.111046185D+00 1.347721988D-01-7.117508660D-04 2.241261284D-06-2.631371574D-09 0.000000000D+00-9.734354530D+03 4.097069410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 -2.639162740D+05 5.230885330D+03-3.455709210D+01 1.629391899D-01-2.124239174D-04 1.432776408D-07-3.884071840D-11 0.000000000D+00-3.245883530D+04 2.182554368D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 3.808489460D+06-1.760422764D+04 4.105596380D+01-2.135054287D-03 2.481489703D-07 -1.121362327D-11-3.498690670D-17 0.000000000D+00 9.344039700D+04-2.280689679D+02 C4H6Cl2 1,4-DichloroButen-1 ClHC=CH-CH2-CH2Cl HF298=-12.400 kcal Burcat G3B3 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -51881.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 -2.731458199D+03 1.826275761D+02-5.536635310D-01 9.713744320D-02-4.490578170D-04 1.316324281D-06-1.356204472D-09 0.000000000D+00-9.428791960D+03 3.226132900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 -2.870432047D+05 5.584341480D+03-3.610437220D+01 1.643709574D-01-2.117232530D-04 1.414324019D-07-3.809044500D-11 0.000000000D+00-3.395216850D+04 2.284873441D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 3.576638810D+06-1.744809173D+04 4.144375560D+01-2.829258531D-03 4.813699160D-07 -4.343787240D-11 1.610997119D-15 0.000000000D+00 9.208158020D+04-2.295632337D+02 C4H6O Ethyl Ketene H3CCH2CH=C=O HF298=-21.105 kcal Elke Goos DLR G3B3 calc 3 T05/08 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -88303.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 -2.679313531D+03 1.944841294D+02-1.584350308D+00 8.439131490D-02-3.593012400D-04 1.072895744D-06-1.234752845D-09 0.000000000D+00-1.338015231D+04 3.233754000D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 -2.027132902D+05 3.783275670D+03-2.358654549D+01 1.155834989D-01-1.411808802D-04 9.293015440D-08-2.502758364D-11 0.000000000D+00-2.988537386D+04 1.558841933D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 5.278702310D+06-2.214899616D+04 4.252813810D+01-3.978746960D-03 6.791223380D-07 -6.128882640D-11 2.275655861D-15 0.000000000D+00 1.193514901D+05-2.506394977D+02 C4H6O 2,5-dihydrofuran cy HF298=-15.275+/-2 kcal REF=Burcat G3B3 3 T09/10 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -63910.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 -4.295059780D+02 1.089051995D+01 3.535151910D+00 2.415166998D-02-1.852745983D-04 8.635870370D-07-1.038932269D-09 0.000000000D+00-9.449903580D+03 9.469351240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 -3.299288030D+05 6.642260090D+03-4.576249880D+01 1.720130704D-01-2.095867850D-04 1.352487634D-07-3.568298210D-11 0.000000000D+00-3.903823860D+04 2.721569561D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 4.436563290D+06-2.171658228D+04 4.291941140D+01-3.696344850D-03 6.593516360D-07 -6.299484540D-11 2.494621463D-15 0.000000000D+00 1.174057927D+05-2.596426766D+02 C4H6O2 Methyl Acrylate H2C=CHC(O)-OCH3 HF298=-73.945+/-8. kcal Elke Goos G3B3 3 T04/08 C 4.00H 6.00O 2.00 0.00 0.00 0 86.0892400 -309385.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 8.700924270D+02-4.942508760D+01 3.430427930D+00 6.884235010D-02-3.735370130D-04 1.288425328D-06-1.615629826D-09 0.000000000D+00-3.949835570D+04 1.146144531D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 -2.835070987D+05 4.894500580D+03-2.675281438D+01 1.185994947D-01-1.294764080D-04 7.646070110D-08-1.881254739D-11 0.000000000D+00-6.234146210D+04 1.803072934D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 4.727225570D+06-2.173915249D+04 4.488319250D+01-3.779860710D-03 5.838595140D-07 -4.742189760D-11 1.576903725D-15 0.000000000D+00 8.821248240D+04-2.605165999D+02 C4H6O2 Diacetyl H3C-C(O)C(O)-CH3 HF298=-325.492+/-0.987 kJ ATcT A 3 T06/07 C 4.00H 6.00O 2.00 0.00 0.00 0 86.0892400 -325492.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 4.487416810D+03-3.315606580D+02 1.160203028D+01-2.608575616D-02 1.664575012D-04 -1.892292520D-07-5.091100530D-11 0.000000000D+00-4.062068550D+04-2.279060620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 -2.165139155D+05 3.845087430D+03-2.060065836D+01 1.036650097D-01-1.142450691D-04 6.941951900D-08-1.763539378D-11 0.000000000D+00-5.936642580D+04 1.449110400D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 5.617469470D+06-2.392033097D+04 4.627925570D+01-4.457576780D-03 7.836848650D-07 -7.336547190D-11 2.844117203D-15 0.000000000D+00 1.009483078D+05-2.725645213D+02 C4H6O4 Succinic Acid HOOC-CH2CH2-COOH HF298=-817.729 kJ ATcT A 3 T05/07 C 4.00H 6.00O 4.00 0.00 0.00 0 118.0880400 -817729.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 9.668901860D+03-6.993621440D+02 2.235516411D+01-1.510564818D-01 9.113581180D-04 -2.171418414D-06 2.096792331D-09 0.000000000D+00-9.902920760D+04-5.902601840D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 -2.431901930D+05 5.126162010D+03-3.545089190D+01 1.755670172D-01-2.254449916D-04 1.493228008D-07-3.982799800D-11 0.000000000D+00-1.238903154D+05 2.252930614D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 4.206245810D+06-2.017223436D+04 4.821103390D+01-3.790131320D-03 6.502987000D-07 -5.844836790D-11 2.143912878D-15 0.000000000D+00 1.534508726D+04-2.695510090D+02 C4H6O4 DiacetylPeroxide CH3-CO-O-O-CO-CH3 Dorofeeva et al JPCRD 30 (2001),475 3 T 8/03 C 4.00H 6.00O 4.00 0.00 0.00 0 118.0880400 -500000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 -3.754602740D+03 2.142602344D+02 1.471924079D+00 6.570651560D-02-2.809062424D-04 1.228162685D-06-1.904654658D-09 0.000000000D+00-6.378617150D+04 2.506828343D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 -1.429893314D+05 3.027493489D+03-1.969907952D+01 1.202175450D-01-1.350767077D-04 8.275201860D-08-2.115240107D-11 0.000000000D+00-7.629502630D+04 1.380469426D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 1.408641675D+07-5.307578060D+04 8.777914910D+01-2.456797442D-02 6.513732840D-06 -8.533371730D-10 4.367253140D-14 0.000000000D+00 2.598619094D+05-5.568151970D+02 C4H6S 2,5-dihydroThiophene HF298=20.524 kcal Burcat G3B3 3 T11/08 C 4.00H 6.00S 1.00 0.00 0.00 0 86.1564400 85872.416 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 1.998004205D+03-1.670047504D+02 8.725037000D+00-4.845693980D-02 3.169077070D-04 -6.374883250D-07 6.370583420D-10 0.000000000D+00 9.008193090D+03-9.951876740D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 -1.957274369D+05 4.434135190D+03-3.338448860D+01 1.468833015D-01-1.836147403D-04 1.214341696D-07-3.267190650D-11 0.000000000D+00-1.076961321D+04 2.028783852D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 4.462778590D+06-2.090561861D+04 4.214991980D+01-3.347553810D-03 5.761574420D-07 -5.295158330D-11 2.011618463D-15 0.000000000D+00 1.309507609D+05-2.514426900D+02 C4H7 tt-1-Buten-1-yl HF0=62.8 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 245870.817 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 -4.159693890D+03 2.713900407D+02-2.959868300D+00 1.006418556D-01-4.827218210D-04 1.390482250D-06-1.487252407D-09 0.000000000D+00 2.664060300D+04 3.729875590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 -2.164374137D+05 3.971318650D+03-2.361891050D+01 1.069382577D-01-1.239854972D-04 7.945303180D-08-2.110083393D-11 0.000000000D+00 9.455646580D+03 1.570786999D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 5.722301740D+06-2.362476549D+04 4.243757200D+01-3.655992500D-03 6.173018990D-07 -5.777328340D-11 2.284507734D-15 0.000000000D+00 1.693848355D+05-2.543293578D+02 C4H7 trans-1-Butene-2-yl HF0=59.4 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 231161.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 -4.640219760D+03 3.988598950D+02-8.891135970D+00 1.835564680D-01-1.039308433D-03 3.247339030D-06-3.946073100D-09 0.000000000D+00 2.462155684D+04 5.866577520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 -2.152325949D+05 3.850944120D+03-2.269942761D+01 1.037887726D-01-1.175846917D-04 7.418749420D-08-1.952209953D-11 0.000000000D+00 8.195400780D+03 1.508646843D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 5.914767100D+06-2.456970310D+04 4.395584060D+01-4.171936190D-03 7.453865170D-07 -7.143634390D-11 2.840957986D-15 0.000000000D+00 1.731897477D+05-2.662618325D+02 C4H7 trans-2-Butene-2-yl hf0=57.3 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 223852.516 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 -1.996966905D+03 2.236157526D+02-5.823959130D+00 1.865770393D-01-1.128403095D-03 3.410522880D-06-3.924975360D-09 0.000000000D+00 2.415668241D+04 4.370964880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 -3.792568050D+05 6.210556130D+03-3.205913810D+01 1.169214980D-01-1.260938746D-04 7.568730530D-08-1.910218725D-11 0.000000000D+00-4.399046570D+03 2.091463765D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 6.117593420D+06-2.538708910D+04 4.422486780D+01-4.521340100D-03 8.291372460D-07 -8.159858470D-11 3.331888770D-15 0.000000000D+00 1.776174690D+05-2.676928345D+02 C4H7 trans-3-Butene-1yl HF0=52.8 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 204595.355 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 -2.678132823D+03 1.438495482D+02 8.121836700D-01 6.151309840D-02-2.545227022D-04 6.524533450D-07-4.800219640D-10 0.000000000D+00 2.199604000D+04 2.219371113D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 -2.815682811D+05 5.164440450D+03-3.109002935D+01 1.287183693D-01-1.538512613D-04 9.970568970D-08-2.653343315D-11 0.000000000D+00-1.039138897D+03 1.986767034D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 5.631976470D+06-2.336332988D+04 4.245158040D+01-3.387672820D-03 5.465623480D-07 -4.874524030D-11 1.835946099D-15 0.000000000D+00 1.626142870D+05-2.533769463D+02 C4H7 trans-Methylallyl HF0=36.7 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 136110.970 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 1.719042649D+03-6.275502220D+01 3.219462900D+00 5.693784760D-02-4.170501940D-04 1.715570252D-06-2.421869424D-09 0.000000000D+00 1.466857536D+04 9.418680090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 -2.745242157D+05 5.084147060D+03-3.131023105D+01 1.276770712D-01-1.501530631D-04 9.593743840D-08-2.524595240D-11 0.000000000D+00-8.708663760D+03 1.985240110D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 5.798739880D+06-2.418698784D+04 4.335219410D+01-3.854422980D-03 6.642886650D-07 -6.126593260D-11 2.340084781D-15 0.000000000D+00 1.593433259D+05-2.616499400D+02 C4H7 2-methylallyl CH2C*(CH3)CH2 HF0=37.1 kcal Miller JPC-A, 108,(2004),2268. 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 137603.470 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 4.533109600D+03-3.514348650D+02 1.491501638D+01-1.359577551D-01 9.626111720D-04 -2.828272945D-06 3.353655440D-09 0.000000000D+00 1.567744126D+04-3.380189570D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 -1.575936833D+05 3.179762700D+03-2.136842272D+01 1.054630362D-01-1.241573696D-04 8.011736740D-08-2.129329859D-11 0.000000000D+00 5.363639430D+02 1.411141673D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 5.908563320D+06-2.396535672D+04 4.277901910D+01-3.400391830D-03 4.982809440D-07 -3.776332900D-11 1.130371722D-15 0.000000000D+00 1.586266484D+05-2.581823309D+02 C4H7 Cyclobutyl Radical HF0=59.6 kcal Miller JPC-A, 108,(2004),2268-2277 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 230305.602 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 -1.768662897D+03 1.443721955D+02-1.099333548D+00 1.023721950D-01-7.558018730D-04 2.788994074D-06-3.547933170D-09 0.000000000D+00 2.548532720D+04 2.662710158D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 -3.393941210D+05 6.874409760D+03-4.693309060D+01 1.758411025D-01-2.190258844D-04 1.446055372D-07-3.887509010D-11 0.000000000D+00-4.761528670D+03 2.791175404D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 5.162413220D+06-2.337627881D+04 4.355964510D+01-3.797968700D-03 6.584036850D-07 -6.095795380D-11 2.333564577D-15 0.000000000D+00 1.641944753D+05-2.651841811D+02 C4H7N PropylCyanide HF298=7.46 kcal REF=Evans & Skinner Trans Farad 55,(1959) 3 T09/06 C 4.00H 7.00N 1.00 0.00 0.00 0 69.1051200 31200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 -3.782513660D+03 3.274559600D+02-6.852744960D+00 1.570680854D-01-8.120362050D-04 2.406458444D-06-2.770123921D-09 0.000000000D+00 6.554679160D+02 5.097918830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 -2.597401630D+05 4.491481710D+03-2.603551102D+01 1.152297033D-01-1.284454007D-04 7.978670070D-08-2.075096210D-11 0.000000000D+00-1.908152941D+04 1.700367981D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 6.325748560D+06-2.678963059D+04 4.840630830D+01-4.701069590D-03 8.549667220D-07 -8.342986390D-11 3.378154790D-15 0.000000000D+00 1.618263372D+05-2.954620593D+02 C4H7O n-butanal-1-yl *CH2CH2CH2CHO HF298=0.596+/-2 kcal REF=Elke Goos G3B3 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 2493.664 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 -4.146427590D+03 2.729982945D+02-2.409973211D+00 9.179027540D-02-3.609947440D-04 9.448894760D-07-8.892304290D-10 0.000000000D+00-2.883822718D+03 4.105332030D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 -2.158451078D+05 4.084381040D+03-2.551751980D+01 1.230971738D-01-1.490632340D-04 9.787336090D-08-2.636248286D-11 0.000000000D+00-2.042242796D+04 1.713086685D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 5.939198130D+06-2.471587174D+04 4.634370180D+01-4.344258050D-03 7.367324170D-07 -6.611004900D-11 2.441386055D-15 0.000000000D+00 1.458157686D+05-2.722170877D+02 C4H7O n-butanal-2-yl CH3CH*CH2CH=O HF298=-2.990+/-2 kcal REF=Burcat G3B3 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -12510.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 -2.213927116D+03 1.184344180D+02 1.103868145D+00 6.202367500D-02-1.585831716D-04 2.091348618D-07 1.448769911D-10 0.000000000D+00-4.342401950D+03 2.347908709D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 -2.070296592D+05 3.785389650D+03-2.190483594D+01 1.122365478D-01-1.336904565D-04 8.731829430D-08-2.351638409D-11 0.000000000D+00-2.120456661D+04 1.510128557D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 5.832058530D+06-2.416140161D+04 4.572614840D+01-3.935390280D-03 6.086331400D-07 -5.023787260D-11 1.715254680D-15 0.000000000D+00 1.407112511D+05-2.688269681D+02 C4H7O Butanal-4 yl CH3CH2CH2C*O HF298=-12.264+/-2 kcal REF=Elke Goos G3B3 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -51312.576 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 -9.112564270D+02 6.273216720D+01 1.333405082D+00 7.637411470D-02-3.730758190D-04 1.194080103D-06-1.397331307D-09 0.000000000D+00-8.728380070D+03 2.108437147D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 -1.958424830D+05 3.657849870D+03-2.127691787D+01 1.079577960D-01-1.257044185D-04 8.099645540D-08-2.164880758D-11 0.000000000D+00-2.516318709D+04 1.475737722D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 6.121663550D+06-2.532024120D+04 4.679744950D+01-4.524227060D-03 7.824278430D-07 -7.387797410D-11 2.920152763D-15 0.000000000D+00 1.432694803D+05-2.776375240D+02 C4H7O 2-Butanone radical CH3-CO-CH*CH3 HF298=-18.163 kcal Burcat G3B3 calc 3 A 8/05 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -75993.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 1.329517848D+03-8.570321340D+01 4.484550210D+00 4.334012930D-02-1.376627476D-04 3.001098374D-07-1.265749458D-10 0.000000000D+00-1.122464790D+04 6.427175720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 -3.173814930D+05 5.349501280D+03-2.907636915D+01 1.233980624D-01-1.408630753D-04 8.798763770D-08-2.277729158D-11 0.000000000D+00-3.641787610D+04 1.920122725D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 5.875903010D+06-2.446826656D+04 4.553823200D+01-3.795326000D-03 5.992498310D-07 -5.046588330D-11 1.757575667D-15 0.000000000D+00 1.350309524D+05-2.700147599D+02 C4H7O 2-Methyl-Allyl Oxy radical H2C=C(CH3)CH2O* Burcat G3B3 HF298=13.324 kcal 3 A 2/05 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 55747.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 -6.854646770D+02 4.313742450D+01 2.366490387D+00 3.993382850D-02-7.249510750D-05 1.500816124D-07-2.216670009D-11 0.000000000D+00 4.336494040D+03 1.691435842D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 -1.992815239D+05 3.733988380D+03-2.311728823D+01 1.148528717D-01-1.344451006D-04 8.630939950D-08-2.292038420D-11 0.000000000D+00-1.242265401D+04 1.543328612D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 5.617062240D+06-2.404429378D+04 4.583745500D+01-3.740679450D-03 5.932969060D-07 -5.041525070D-11 1.779269725D-15 0.000000000D+00 1.476140192D+05-2.727293243D+02 C4H7O2 Butyrate CH3CH2CH2C(O)O* HF298=-55.929+/-2 kcal REF=Burcat G3B3 3 T08/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -234006.936 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 1.237278570D+03-1.123726752D+02 7.130164110D+00 2.033201355D-02-1.136458216D-04 6.457766130D-07-9.532844100D-10 0.000000000D+00-3.035662477D+04-2.762316328D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 -3.614955770D+05 6.513633770D+03-3.879512340D+01 1.569313009D-01-1.800085806D-04 1.105085163D-07-2.805044851D-11 0.000000000D+00-6.049204270D+04 2.467110740D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 5.359825110D+06-2.519566615D+04 5.118240260D+01-5.489859840D-03 9.682581940D-07 -9.067865780D-11 3.521842570D-15 0.000000000D+00 1.172158079D+05-3.018946485D+02 C4H7O2 MethylPropionate R *CH2CH2C(O)OCH3 HF298=-54.772+/-2 kcal REF=Elke Goos 3 T03/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -229166.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 1.571177985D+03-2.382229816D+01 1.831767278D+00 8.774908910D-02-4.147956080D-04 1.293456927D-06-1.537244003D-09 0.000000000D+00-3.003906177D+04 1.866615080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 -2.935642414D+05 5.013490320D+03-2.777372065D+01 1.293338634D-01-1.481294366D-04 9.250688860D-08-2.392593164D-11 0.000000000D+00-5.344219980D+04 1.859697199D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 6.134845430D+06-2.601348737D+04 5.031621690D+01-4.367366170D-03 7.225352970D-07 -6.345389580D-11 2.299022946D-15 0.000000000D+00 1.248132715D+05-2.971192645D+02 C4H7O2 Ethyl Acetate Rad CH3C(O)OCH2CH2* HF298=-56.590+/-2 kcal REF=Burcat G3B3 3 T03/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -236772.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 2.923391864D+03-1.994093395D+02 8.945264740D+00-8.012575890D-03 1.577660564D-04 -4.079534120D-07 5.117613400D-10 0.000000000D+00-3.046761195D+04-7.703760730D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 -2.618416165D+05 4.725889140D+03-2.731406546D+01 1.289339703D-01-1.497305559D-04 9.465939540D-08-2.472877984D-11 0.000000000D+00-5.272101510D+04 1.833615262D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 6.246558680D+06-2.633283679D+04 5.034968920D+01-4.726000540D-03 8.191586580D-07 -7.542595230D-11 2.868560392D-15 0.000000000D+00 1.260538315D+05-2.971447358D+02 C4H7O2 CH2=CHCH2CH2OO* 1-Butene4-Peroxy Rad HF298=60.66+/-8 kJ REF=THERGAS 3 T11/10 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 60660.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 -2.770534207D+02-4.594288840D+01 5.819912810D+00 1.562527246D-02 6.587407910D-05 -2.828307914D-07 5.708713530D-10 0.000000000D+00 4.843101200D+03 5.295245390D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 -3.151166867D+05 5.717497750D+03-3.454391550D+01 1.506962356D-01-1.795312205D-04 1.148256788D-07-3.013893293D-11 0.000000000D+00-2.136247199D+04 2.211112259D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 5.421616950D+06-2.400706943D+04 4.807073090D+01-3.162857300D-03 4.149771550D-07 -2.788811598D-11 7.165326480D-16 0.000000000D+00 1.467225935D+05-2.817911301D+02 1-C4H8 1-buten CH2=CHC2H5 HF298=-0.031+/-0.47 kJ REF=ATcT A 3 T05/09 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -31.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 3.574412600D+02-9.532500880D+01 9.058914430D+00-8.741258270D-02 9.502472300D-04 -3.705453290D-06 5.366710190D-09 0.000000000D+00-1.855138054D+03-9.159192730D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 -3.635894320D+05 5.702988220D+03-2.986524161D+01 1.126073508D-01-1.124346202D-04 6.268448610D-08-1.488554216D-11 0.000000000D+00-2.894075828D+04 1.948694906D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 6.115872770D+06-2.685763139D+04 4.819662880D+01-4.780178150D-03 8.506533750D-07 -8.291575300D-11 3.402277660D-15 0.000000000D+00 1.580436937D+05-2.957385718D+02 C4H8 Isobuten CH3C(CH3)=CH2 HF298=-3.864 kcal Burcat G3B3 Vib=Shimanouchi 3 T05/09 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -16166.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 -5.405662020D+03 3.842143730D+02-6.209538130D+00 1.152691061D-01-4.280470640D-04 8.311137520D-07-3.072448613D-10 0.000000000D+00-5.122592850D+03 4.919286030D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 -3.057715067D+05 5.650790040D+03-3.647015370D+01 1.496114647D-01-1.827187131D-04 1.206020533D-07-3.263786930D-11 0.000000000D+00-2.955071456D+04 2.221113269D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 5.909747520D+06-2.572239247D+04 4.729471840D+01-4.483842240D-03 8.084912640D-07 -7.804345900D-11 3.121179651D-15 0.000000000D+00 1.491319443D+05-2.903831777D+02 C4H8CL2S MUSTARD S(CH2CH2Cl)2 REF=Melius BAC/MP4 P28L 3 S03/01 CL 2.00S 1.00C 4.00H 8.00 0.00 0 159.0777200 -124766.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 -2.087431777D+03 1.479563772D+02-6.815295680D-01 1.716795640D-01-1.123154864D-03 3.964721580D-06-5.107842070D-09 0.000000000D+00-1.879673753D+04 2.871376192D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 -3.228529730D+05 6.416241850D+03-4.002018840D+01 1.843529903D-01-2.253414201D-04 1.471734326D-07-3.938447080D-11 0.000000000D+00-4.718919900D+04 2.521361105D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 5.587570460D+06-2.693340661D+04 5.831661920D+01-4.919289000D-03 9.083338110D-07 -8.976946520D-11 3.673985310D-15 0.000000000D+00 1.389133537D+05-3.421568280D+02 C4H8O Methyl Allyl alcohol H2C=C(CH3)CH2OH G3B3 calc. HF298=-38.51 kcal 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -161142.576 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 -5.354901050D+03 4.580335710D+02-1.065740845D+01 2.032168220D-01-1.054087412D-03 3.088672057D-06-3.523029550D-09 0.000000000D+00-2.299927520D+04 6.616628730D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 -3.294396650D+05 5.770375280D+03-3.526594690D+01 1.495458083D-01-1.765518700D-04 1.126955898D-07-2.956592771D-11 0.000000000D+00-4.814432930D+04 2.187828266D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 6.467841400D+06-2.719688982D+04 5.043952190D+01-4.018636020D-03 6.628481240D-07 -5.819982540D-11 2.103256203D-15 0.000000000D+00 1.406627732D+05-3.076685285D+02 C4H8O n-Butanal HF298=-49.268 kcal Burcat G3B3 3 T05/09 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -206137.312 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 -5.257805370D+03 4.204258570D+02-9.324493880D+00 2.006873279D-01-1.132952514D-03 3.499090260D-06-4.164693090D-09 0.000000000D+00-2.829886597D+04 6.166810320D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 -3.927643980D+05 6.744202640D+03-3.957773820D+01 1.523972958D-01-1.697248890D-04 1.026940514D-07-2.588288924D-11 0.000000000D+00-5.820025810D+04 2.465294309D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 6.155232970D+06-2.792610669D+04 5.278695090D+01-5.730915270D-03 1.075050766D-06 -1.073774640D-10 4.433898140D-15 0.000000000D+00 1.381307473D+05-3.223759950D+02 C4H8O 2-butanone CH3-C(O)-C2H5 HF298=-57.312+/-2 kcal REF=Burcat G3B3 3 T09/10 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -239793.408 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 1.070044645D+03-1.783513883D+02 1.161690688D+01-9.956452150D-02 1.082248205D-03 -4.269030940D-06 6.191387270D-09 0.000000000D+00-3.087777577D+04-1.872333191D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 -4.097260810D+05 6.220274570D+03-3.031570687D+01 1.182408142D-01-1.208293283D-04 6.901251360D-08-1.669168697D-11 0.000000000D+00-6.093298500D+04 2.017227412D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 7.161193910D+06-2.978749305D+04 5.277633100D+01-5.966025300D-03 1.159779235D-06 -1.218906590D-10 5.258996320D-15 0.000000000D+00 1.476633398D+05-3.223961790D+02 C4H8O Di-Methyl OXYRAN (t-Di-Methyl Ethylene Oxide) G3B3 calc. HF298=-32.90 kcal 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -137657.784 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 -7.163747680D+03 5.796481380D+02-1.355613655D+01 2.338293125D-01-1.252346539D-03 3.669728290D-06-4.146487910D-09 0.000000000D+00-2.047184840D+04 7.737426860D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 -3.942600450D+05 7.001246590D+03-4.387203550D+01 1.732653143D-01-2.101202281D-04 1.362933709D-07-3.614999050D-11 0.000000000D+00-5.078549460D+04 2.643134424D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 6.221596760D+06-2.693332036D+04 5.038280970D+01-4.329237370D-03 7.480292970D-07 -6.910199440D-11 2.641616586D-15 0.000000000D+00 1.413551496D+05-3.088261781D+02 C4H8O Ethyl OXYRAN (Ethyl-Ethylene-Oxide) G3B3 calc. HF298=-27.71 kcal 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -115959.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 -3.166342920D+03 2.369803175D+02-3.305089260D+00 1.178283116D-01-6.311529600D-04 1.919760999D-06-2.066352190D-09 0.000000000D+00-1.679902826D+04 3.772933390D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 -4.319163580D+05 7.892588200D+03-5.017805560D+01 1.883152865D-01-2.271750519D-04 1.463563740D-07-3.860031280D-11 0.000000000D+00-5.203745350D+04 3.007368748D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 6.488711880D+06-2.828118199D+04 5.192475230D+01-4.650523600D-03 7.606182910D-07 -6.580306160D-11 2.338114235D-15 0.000000000D+00 1.520492813D+05-3.191230870D+02 C4H8O tetrahydrofuran cy HF298=-43.618+/-2 kcal REF=Burcat G3B3 3 T09/10 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -182497.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 -3.157852711D+03 2.394530084D+02-2.171218891D+00 1.020072001D-01-7.105506610D-04 2.652047799D-06-3.429451490D-09 0.000000000D+00-2.456465980D+04 3.402875690D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 -4.806709470D+05 9.061100840D+03-5.978471290D+01 2.095626063D-01-2.489132336D-04 1.576715172D-07-4.100515670D-11 0.000000000D+00-6.477066770D+04 3.519751200D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 6.191749590D+06-2.885387820D+04 5.294523590D+01-4.986610210D-03 8.982231670D-07 -8.674453650D-11 3.474666760D-15 0.000000000D+00 1.463211624D+05-3.293371300D+02 C4H8O2 Butyric acid CH3CH2CH2COOH HF298=-108.934+/-2 kcal REF=Burcat G3B3 3 T12/07 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -455779.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 1.538234491D+03-4.522287490D+01 2.823575876D+00 8.477855820D-02-5.436652710D-04 2.010028874D-06-2.667208994D-09 0.000000000D+00-5.708868340D+04 1.433971933D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 -4.107327110D+05 7.129416750D+03-4.131042930D+01 1.595166679D-01-1.784730607D-04 1.086094980D-07-2.744315511D-11 0.000000000D+00-9.021374010D+04 2.606585759D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 7.174550200D+06-3.060063930D+04 5.560183750D+01-5.416618110D-03 9.432264320D-07 -8.751259400D-11 3.360637820D-15 0.000000000D+00 1.254354333D+05-3.381292110D+02 C4H8O2 Methyl Propionate C2H5C)O_OCH3 HF298=-104.515+/-2 kcal REF=Burcat G3B3 3 T12/07 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -437290.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 3.404580600D+03-2.059068621D+02 6.227080390D+00 7.272737800D-02-5.308495510D-04 2.057137181D-06-2.815924884D-09 0.000000000D+00-5.456245970D+04-1.726120753D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 -4.198737080D+05 7.026924020D+03-3.751398780D+01 1.440342978D-01-1.511405802D-04 8.678031840D-08-2.093544556D-11 0.000000000D+00-8.808190320D+04 2.431818421D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 6.948187650D+06-3.046132297D+04 5.661404860D+01-6.293779540D-03 1.127858817D-06 -1.075973070D-10 4.257616710D-15 0.000000000D+00 1.260596884D+05-3.429142440D+02 C4H8O2 Ethyl Acetate CH3C(O)OC2H5 HF298=-107.206+/-2 kcal REF=Burcat G3B3 3 T04/08 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -448549.904 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 1.320693053D+03-1.073269258D+02 4.940613160D+00 8.129438440D-02-5.820623880D-04 2.247496966D-06-3.080670274D-09 0.000000000D+00-5.628129060D+04 4.690863890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 -3.931773760D+05 6.724990200D+03-3.669702160D+01 1.440778537D-01-1.531791615D-04 8.901168350D-08-2.169514819D-11 0.000000000D+00-8.785777680D+04 2.379286393D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 6.959703070D+06-3.051408575D+04 5.687517020D+01-6.570444440D-03 1.213959659D-06 -1.191177190D-10 4.833989150D-15 0.000000000D+00 1.249638145D+05-3.442707890D+02 C4H8O2 1,4 Dioxane Cy HF298=-70.523+/-2 kcal REF=Burcat G3B3 3 T08/10 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -295068.232 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 -4.553908100D+03 2.832041408D+02-2.542286864D+00 8.387065920D-02-3.563187330D-04 1.034976483D-06-1.018422714D-09 0.000000000D+00-3.850364900D+04 3.569661350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 -5.295440930D+05 9.308313690D+03-5.831123800D+01 2.065416974D-01-2.368259681D-04 1.454500375D-07-3.689062270D-11 0.000000000D+00-8.027177990D+04 3.447967810D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 6.291818250D+06-3.005694726D+04 5.709332310D+01-5.512577940D-03 1.025038911D-06 -1.022035079D-10 4.224421110D-15 0.000000000D+00 1.388231699D+05-3.559217910D+02 C4H7OOH 1-Peroxy-3-butene CH2=CHCH2CH2OOH HF298=-18.221+/-2 kcal Burcat G3B3 3 T10/10 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -76236.664 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 1.025183122D+03 2.387499742D+01-7.866152950D-01 1.318170686D-01-7.717028410D-04 2.565383989D-06-3.145091202D-09 0.000000000D+00-1.170064632D+04 2.681654709D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 -3.616899250D+05 6.561865120D+03-4.030576660D+01 1.704151220D-01-2.050082434D-04 1.320357456D-07-3.479760380D-11 0.000000000D+00-4.175960440D+04 2.505488731D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 6.234530980D+06-2.690237909D+04 5.227799920D+01-3.545391530D-03 5.124855130D-07 -3.901043400D-11 1.194165102D-15 0.000000000D+00 1.479479369D+05-3.126378895D+02 C4H8O4 1,3,5,7 Tetraoxocan cy HF298=-151.882+/-2. kcal REF=Burcat G3B3 3 T08/10 C 4.00H 8.00O 4.00 0.00 0.00 0 120.1039200 -635474.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 -5.055863900D+03 3.381419220D+02-5.115193270D+00 1.210766335D-01-4.368012900D-04 9.960454460D-07-7.133724610D-10 0.000000000D+00-8.000005600D+04 4.550086060D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 -6.195947900D+05 1.051962246D+04-6.436250450D+01 2.334183609D-01-2.658610190D-04 1.610996462D-07-4.025260690D-11 0.000000000D+00-1.275797802D+05 3.787077080D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 6.256526610D+06-3.144940925D+04 6.398488190D+01-5.838064920D-03 1.093170986D-06 -1.097692323D-10 4.568471400D-15 0.000000000D+00 1.037551569D+05-3.969640900D+02 C4H8S TetraHydroThiophene HF298=-7.338 kcal REF=Burcat G3B3 3 T12/08 C 4.00H 8.00S 1.00 0.00 0.00 0 88.1723200 -30702.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 9.509889640D+02-7.344428130D+01 5.661827970D+00-7.825336840D-03 9.849189710D-05 -7.836168400D-08 1.390883829D-10 0.000000000D+00-5.381231470D+03 2.013409624D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 -3.507732890D+05 7.015892400D+03-4.921018340D+01 1.921550426D-01-2.350990223D-04 1.534050971D-07-4.099814670D-11 0.000000000D+00-3.691821920D+04 2.899226027D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 5.507816610D+06-2.678335657D+04 5.230090290D+01-4.935401790D-03 9.149840080D-07 -9.076636350D-11 3.727727280D-15 0.000000000D+00 1.509537026D+05-3.221628330D+02 C4H8S2 1,4 Dithiane HF298=4.932 kcal REF= Burcat G3B3 3 T11/08 C 4.00H 8.00S 2.00 0.00 0.00 0 120.2383200 20635.488 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 -4.243674990D+03 3.425070360D+02-6.492863410D+00 1.402954666D-01-6.655666940D-04 2.057711463D-06-2.346788990D-09 0.000000000D+00-8.580839850D+02 5.161608410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 -2.700674711D+05 5.561514000D+03-4.053893740D+01 1.839198469D-01-2.300001252D-04 1.527666638D-07-4.138045740D-11 0.000000000D+00-2.444951009D+04 2.414967085D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 5.302861670D+06-2.611133756D+04 5.482287490D+01-4.746697840D-03 8.731577440D-07 -8.592194110D-11 3.500379000D-15 0.000000000D+00 1.518617806D+05-3.322909650D+02 C4H8S2 1,3 Dithiane HF298=1.182 kcal REF=Burcat G3B3 3 T11/08 C 4.00H 8.00S 2.00 0.00 0.00 0 120.2383200 4945.488 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 -4.454070120D+03 3.682438730D+02-7.666001550D+00 1.636839507D-01-8.508000200D-04 2.718593040D-06-3.227832500D-09 0.000000000D+00-2.838782695D+03 5.642119720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 -2.463606792D+05 5.239897590D+03-3.876622720D+01 1.796093280D-01-2.242754606D-04 1.490642168D-07-4.046059990D-11 0.000000000D+00-2.480525808D+04 2.323960603D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 5.153698390D+06-2.585015880D+04 5.487432690D+01-4.826384380D-03 8.991869500D-07 -8.956627390D-11 3.691171840D-15 0.000000000D+00 1.480719760D+05-3.313897550D+02 C4H9 n-butyl Radical Ruscic G3B3 calc. HF298=19.55 kcal 3 T 7/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 81801.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 -4.455716920D+03 3.745702640D+02-8.335908210D+00 1.864087416D-01-1.037079055D-03 3.186200710D-06-3.762843230D-09 0.000000000D+00 6.520901920D+03 5.549346880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 -3.649565630D+05 6.383377960D+03-3.837258020D+01 1.529180141D-01-1.795907724D-04 1.151968516D-07-3.046839407D-11 0.000000000D+00-2.173812939D+04 2.364198411D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 7.383354750D+06-3.027061163D+04 5.271781520D+01-4.905879500D-03 8.532567760D-07 -7.946197170D-11 3.066617980D-15 0.000000000D+00 1.896053000D+05-3.271807010D+02 C4H9 s-BUTYL RADICAL Burcat G3B3 calc 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 70224.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 -6.028755900D+03 4.320850560D+02-6.674478950D+00 1.397307858D-01-6.718785550D-04 1.801480689D-06-1.763894467D-09 0.000000000D+00 4.953175840D+03 5.390758270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 -4.041345580D+05 7.016207240D+03-4.168382680D+01 1.548745242D-01-1.781318990D-04 1.124319437D-07-2.942069729D-11 0.000000000D+00-2.597517186D+04 2.582491665D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 7.370704700D+06-3.063117675D+04 5.232016700D+01-5.227141420D-03 9.358410820D-07 -8.985661620D-11 3.579715860D-15 0.000000000D+00 1.904617698D+05-3.241483890D+02 C4H9 ISOBUTYL RADICAL Burcat G3B3 calc. HF298=17.635 kcal 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 73784.840 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 4.547183040D+00-4.305351910D-02 8.782994330D-04-4.064451920D-06 6.430690800D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.684518690D+03 7.777354550D+00 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 3.246800720D+00 2.375211555D-02 3.198663650D-05-5.959778650D-08 2.627466183D-11 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.673257560D+03 1.011447720D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 9.886194540D+00 2.250541045D-02-7.914261140D-06 1.259810617D-09-7.472635650D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00 4.012993870D+03-2.825019524D+01 t-C4H9 t-Butyl Radical G3B3 calc. HF298=13.155 kcal HF0=18.55 kcal 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 55040.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 -6.865720960D+03 4.629502680D+02-6.278457250D+00 1.354169050D-01-6.724110780D-04 1.832048087D-06-1.829593582D-09 0.000000000D+00 2.994827929D+03 5.299941870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 -4.243657510D+05 7.221822590D+03-4.124530810D+01 1.455634211D-01-1.577111287D-04 9.502666610D-08-2.405598332D-11 0.000000000D+00-2.890616201D+04 2.584270429D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 7.630370770D+06-3.198102280D+04 5.352771820D+01-5.764264440D-03 1.063228612D-06 -1.052268528D-10 4.320117830D-15 0.000000000D+00 1.968891799D+05-3.337812450D+02 C4H9N PYRROLIDINE TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE 3 T12/96 C 4.00H 9.00N 1.00 0.00 0.00 0 71.1210000 -3590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 4.789649550D+03-2.936324005D+02 9.999671510D+00-1.071089096D-02-1.755621476D-04 1.329925356D-06-1.987785566D-09 0.000000000D+00-1.387055292D+03-1.756600928D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 -4.900192360D+05 9.728898320D+03-6.637497790D+01 2.345867761D-01-2.846157498D-04 1.839749468D-07-4.876563120D-11 0.000000000D+00-4.596957930D+04 3.864204630D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 6.211912630D+06-3.030430778D+04 5.677144140D+01-5.571292410D-03 1.035300038D-06 -1.030358598D-10 4.225197360D-15 0.000000000D+00 1.752530661D+05-3.544276980D+02 C4H9NO2 Nitrobutane HF298=-36.437+/-2 kcal REF=Burcat G3B3 3 T03/10 C 4.00H 9.00N 1.00O 2.00 0.00 0 103.1198000 -152452.408 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 -2.727672005D+03 1.666203286D+02-9.576286780D-01 1.243582125D-01-6.905002430D-04 2.438853303D-06-3.228857740D-09 0.000000000D+00-2.174912723D+04 3.166402350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 -4.556230800D+05 7.923608690D+03-4.736410950D+01 1.907401624D-01-2.146737504D-04 1.287796571D-07-3.194292480D-11 0.000000000D+00-5.770837700D+04 2.927525466D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 6.248015390D+06-3.056330167D+04 6.343604310D+01-7.440807770D-03 1.474607679D-06 -1.541526274D-10 6.616520090D-15 0.000000000D+00 1.569378436D+05-3.826655410D+02 C4H9O n-butoxy radical CH3CH2CH2CH2O* HF298=-56.350 kJ Burcat G3B3 calc 3 T09/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -56350.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 -3.498060630D+03 2.213741258D+02-2.308091010D+00 1.009173367D-01-4.300073080D-04 1.164636916D-06-1.129321571D-09 0.000000000D+00-9.819548150D+03 3.682076950D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 -4.911564000D+05 8.277101770D+03-4.861239890D+01 1.780443144D-01-1.939265722D-04 1.127857171D-07-2.725108839D-11 0.000000000D+00-4.750066020D+04 2.985556952D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 5.258811430D+06-2.683759746D+04 5.520383520D+01-5.752461120D-03 1.052308356D-06 -1.031927648D-10 4.213645990D-15 0.000000000D+00 1.466734172D+05-3.336980130D+02 C4H9O i-butoxy radical (CH3)2CHCH2O* HF298=-65.07 kJ Burcat G3B3 calc 3 A08/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -65069.568 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 -1.208637219D+04 8.210091200D+02-1.674303696D+01 2.279426044D-01-9.669911880D-04 2.282413914D-06-2.035957078D-09 0.000000000D+00-1.269012113D+04 9.532912940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 -4.548010730D+05 7.443052380D+03-4.372427990D+01 1.665804070D-01-1.820808753D-04 1.073586337D-07-2.635496440D-11 0.000000000D+00-4.471757550D+04 2.674311398D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 5.663474030D+06-2.763506346D+04 5.518597920D+01-5.374181990D-03 1.027712880D-06 -1.052036166D-10 4.455204170D-15 0.000000000D+00 1.513366543D+05-3.382039840D+02 C4H9O s-butoxy radical CH3CH(O*)CH2CH3 HF298=-69.84 kJ Burcat G3B3 calc 3 A09/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -69843.512 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 -8.398527430D+03 5.333835370D+02-8.990875130D+00 1.464532558D-01-5.287278720D-04 1.032428791D-06-5.204746190D-10 0.000000000D+00-1.241129647D+04 6.407518950D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 -4.681104270D+05 7.875394340D+03-4.708385840D+01 1.769408482D-01-1.955493627D-04 1.153613644D-07-2.822006410D-11 0.000000000D+00-4.715446780D+04 2.863550822D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 5.098477150D+06-2.606787286D+04 5.422400860D+01-5.279475870D-03 9.730813690D-07 -9.593376250D-11 3.926501460D-15 0.000000000D+00 1.403982430D+05-3.292259740D+02 C4H9O T butoxy radical (CH3)3CO* HF298=-20.775 kcal G3B3 calc 3 T08/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -86922.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 -1.717396532D+04 1.071501904D+03-2.019664831D+01 2.267648553D-01-7.120666420D-04 9.160513030D-07 2.134032473D-10 0.000000000D+00-1.627629243D+04 1.113433077D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 -4.061722330D+05 6.490515360D+03-3.777743090D+01 1.531104200D-01-1.649137602D-04 9.523242600D-08-2.285000359D-11 0.000000000D+00-4.305931820D+04 2.327956434D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 5.090017260D+06-2.544453448D+04 5.327690810D+01-4.872635280D-03 9.267027520D-07 -9.444977570D-11 3.985701710D-15 0.000000000D+00 1.349543358D+05-3.242474510D+02 C4H9O DiEthyl Ether Alfa Radical C2H5OCH2CH2* HF298=-10.5391 kcal Burcat G3B3 3 T10/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -44095.176 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 3.444308450D+02-2.408526217D+01 2.701578580D+00 7.031649870D-02-2.710831070D-04 6.664512670D-07-5.000992360D-10 0.000000000D+00-7.783706690D+03 1.481482373D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 -5.391453810D+05 8.849800090D+03-4.941485950D+01 1.796024100D-01-1.946154944D-04 1.115081619D-07-2.640255706D-11 0.000000000D+00-4.927250020D+04 3.064738919D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 4.904915760D+06-2.504821657D+04 5.354660940D+01-5.231060560D-03 8.955544190D-07 -8.266465640D-11 3.177673830D-15 0.000000000D+00 1.372322410D+05-3.182612700D+02 C4H9O DiEthyl Ether Beta Rad C2H5-O-CH*CH3 HF298=-17.853 kcal Burcat G3B3 3 T10/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -74696.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 2.590314052D+03-2.070430076D+02 8.456866930D+00 8.670621550D-03 2.665958777D-05 4.655004630D-09 2.965830712D-11 0.000000000D+00-1.096279781D+04-8.158543960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 -4.395883510D+05 7.452596230D+03-4.219196100D+01 1.641744598D-01-1.849107098D-04 1.121042873D-07-2.812397172D-11 0.000000000D+00-4.621229610D+04 2.658332033D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 7.105655470D+06-3.037734900D+04 5.669613730D+01-6.362943550D-03 1.100110952D-06 -1.002427188D-10 3.744023010D-15 0.000000000D+00 1.694555374D+05-3.434173290D+02 C4H9O2 n-Butyl Peroxy rad C4H9OO* HF298=-15.18433+/-2 kcal Burcat G3B3 3 T04/09 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -63529.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 -4.745716840D+03 3.704163270D+02-7.991318920D+00 2.225032982D-01-1.341872683D-03 4.271605770D-06-5.142501170D-09 0.000000000D+00-1.145011612D+04 5.830503710D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 -5.565582150D+05 9.625397430D+03-5.670397420D+01 2.073236525D-01-2.396536543D-04 1.481895076D-07-3.777597590D-11 0.000000000D+00-5.481546840D+04 3.457228290D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 6.813263120D+06-3.098261435D+04 5.955700070D+01-5.860679240D-03 1.010940505D-06 -9.307475200D-11 3.559162410D-15 0.000000000D+00 1.726889586D+05-3.614679570D+02 C4H9O2 s-Butyl Peroxy rad CH3CH(O-O*)C2H5 HF298=-20.1755+/-2. kcal Burcat G3B3 3 T04/09 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -84416.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 -7.629148960D+03 5.901303300D+02-1.363975395D+01 2.767433991D-01-1.591015408D-03 4.931600910D-06-5.916669980D-09 0.000000000D+00-1.469044713D+04 8.167603350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 -4.870670050D+05 8.469342660D+03-5.064990610D+01 1.977422527D-01-2.344547078D-04 1.481803192D-07-3.841816630D-11 0.000000000D+00-5.193248570D+04 3.102441566D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 6.659999480D+06-2.964336289D+04 5.791055310D+01-5.363948820D-03 8.952148790D-07 -7.929001980D-11 2.901447394D-15 0.000000000D+00 1.624111799D+05-3.489582580D+02 C4H9O2 tert-Butyl Peroxy rad (CH3)3COO* HF298=-25.433+/-2 kcal REF=Elke Goos 3 T04/08 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -106411.672 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 -1.210420934D+04 8.935168430D+02-2.055190640D+01 3.243668290D-01-1.645932046D-03 4.572508110D-06-4.998616460D-09 0.000000000D+00-1.836193580D+04 1.101774916D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 -3.974029490D+05 6.860059020D+03-4.137890980D+01 1.799181756D-01-2.208699307D-04 1.447691541D-07-3.866724680D-11 0.000000000D+00-4.719319660D+04 2.557538546D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 6.998896110D+06-2.926623228D+04 5.619938820D+01-4.300901470D-03 6.526438170D-07 -5.152148740D-11 1.625655584D-15 0.000000000D+00 1.589164586D+05-3.386571600D+02 C4H10FO2P SARIN CH(CH3)2OP(O)FCH3 Melius BACMP4 Q2U 3 T 9/96 C 4.00H 10.00F 1.00O 2.00P 1.00 0 140.0931642 -963156.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29468.372 -1.010371812D+04 7.578264890D+02-1.785114323D+01 3.256144660D-01-1.574787672D-03 4.314692600D-06-4.660199850D-09 0.000000000D+00-1.217621717D+05 9.773127620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29468.372 -3.798268200D+05 6.440533470D+03-3.715121640D+01 1.838942695D-01-2.116282711D-04 1.330137454D-07-3.475614190D-11 0.000000000D+00-1.492836023D+05 2.341630026D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29468.372 7.348398660D+06-3.454095210D+04 7.212165050D+01-6.630827580D-03 1.256966796D-06 -1.274943916D-10 5.350477200D-15 0.000000000D+00 8.289564360D+04-4.380120750D+02 C4H10N2 1,4-PIPERAZINE Burcat G3B3 calc HF298=7.66 kcal. 3 A03/05 C 4.00H 10.00N 2.00 0.00 0.00 0 86.1356800 32057.808 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 -4.881574820D+03 3.376099860D+02-4.637502230D+00 9.377332700D-02-3.650278690D-04 1.040975548D-06-9.856816140D-10 0.000000000D+00 7.655835620D+02 4.408221740D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 -5.676969110D+05 1.012728896D+04-6.624207290D+01 2.365870559D-01-2.745519964D-04 1.706745546D-07-4.369006730D-11 0.000000000D+00-4.440611570D+04 3.839677300D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 7.914951230D+06-3.607728490D+04 6.552598630D+01-5.989469690D-03 1.059509083D-06 -1.005906816D-10 3.964848110D-15 0.000000000D+00 2.148511031D+05-4.174447130D+02 n-C4H10O n-Butanol C4H9OH HF298=-65.961 kcal Burcat B3G3 3 T04/10 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -275980.824 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20637.888 -1.096030838D+03 8.465875720D+01-1.326764629D-01 1.019094369D-01-5.088765250D-04 1.434563576D-06-1.241873966D-09 0.000000000D+00-3.590740670D+04 2.660406430D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20637.888 -3.161343917D+05 6.001806500D+03-3.711402030D+01 1.518314903D-01-1.562863585D-04 8.842245030D-08-2.145158647D-11 0.000000000D+00-6.291558850D+04 2.342560465D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20637.888 3.844711580D+06-2.513425549D+04 5.704954870D+01-5.719338720D-03 1.172203705D-06 -1.312737654D-10 6.051265780D-15 0.000000000D+00 1.062981157D+05-3.422834370D+02 2-C4H10O 2-Butanol CH3CH(OH)C2H5 HF298=-70.586 kcal Burcat B3G3 3 T04/10 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -295331.824 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 -4.364929290D+03 3.512130140D+02-7.100238710D+00 1.740059788D-01-8.546581810D-04 2.376817727D-06-2.477004632D-09 0.000000000D+00-3.912980990D+04 5.428961400D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 -4.323531960D+05 7.560214990D+03-4.578018100D+01 1.837216144D-01-2.207221812D-04 1.433154628D-07-3.819834000D-11 0.000000000D+00-7.287683460D+04 2.802820169D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 7.447546350D+06-3.151375461D+04 5.765689360D+01-4.832516670D-03 7.689923920D-07 -6.520625240D-11 2.281860025D-15 0.000000000D+00 1.501311274D+05-3.533180560D+02 T-C4H10O T-Butanol (CH3)3COH HF298=-75.386 kcal Burcat B3G3 3 T04/10 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -315415.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 -8.727728170D+03 6.602691850D+02-1.486321015D+01 2.336008074D-01-1.000089799D-03 2.266500165D-06-1.770122768D-09 0.000000000D+00-4.247381470D+04 8.552837750D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 -4.603147640D+05 7.913474700D+03-4.858342730D+01 1.961211324D-01-2.417723066D-04 1.594422075D-07-4.289499620D-11 0.000000000D+00-7.695779710D+04 2.920674945D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 7.131339030D+06-3.049546071D+04 5.723429890D+01-4.867428130D-03 8.369749200D-07 -7.687339330D-11 2.918885473D-15 0.000000000D+00 1.410603639D+05-3.513761030D+02 C4H10O DiEthylEther C2H5-O-C2H5 HF298=-60.934 kcal Burcat B3G3 3 T10/08 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -254947.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 -3.297413300D+03 2.740948675D+02-5.988898790D+00 1.811170006D-01-1.037206565D-03 3.241368810D-06-3.880189170D-09 0.000000000D+00-3.393149690D+04 4.758505000D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 -6.170133740D+05 1.005144561D+04-5.612941300D+01 1.903680861D-01-1.959081043D-04 1.069989769D-07-2.427501237D-11 0.000000000D+00-8.019699590D+04 3.426004790D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 5.987720480D+06-3.045458817D+04 6.095484400D+01-7.271515830D-03 1.411859479D-06 -1.454992456D-10 6.145054050D-15 0.000000000D+00 1.441056168D+05-3.747684260D+02 n-C4H10O2 n-Butyl Peroxyde C4H9OOH HF298=-48.423+/-2 kcal Burcat G3B3 calc 3 T03/09 C 4.00H 10.00O 2.00 0.00 0.00 0 90.1210000 -202601.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 2.536608240D+02 2.009390543D+01-2.252945265D-01 1.428291340D-01-8.149866820D-04 2.541676677D-06-2.884860179D-09 0.000000000D+00-2.722900293D+04 2.309641029D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 -5.888689740D+05 1.008369247D+04-5.893552510D+01 2.191933296D-01-2.563899953D-04 1.609626373D-07-4.154183680D-11 0.000000000D+00-7.399927090D+04 3.558822750D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 7.820819220D+06-3.380345220D+04 6.305120660D+01-5.010354340D-03 7.893966620D-07 -6.650023340D-11 2.317460544D-15 0.000000000D+00 1.739091725D+05-3.875501870D+02 C4H10O2 t-Butyl Peroxyde (CH3)3COOH HF298=-57.622+/-2 kcal Burcat G3B3 3 T02/10 C 4.00H 10.00O 2.00 0.00 0.00 0 90.1210000 -241090.448 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 -1.518452850D+04 1.175909615D+03-3.048284305D+01 4.508967680D-01-2.325936543D-03 6.466219700D-06-7.148114180D-09 0.000000000D+00-3.556916650D+04 1.460407069D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 -4.427930700D+05 7.394660720D+03-4.408853000D+01 1.954061447D-01-2.410591455D-04 1.581796599D-07-4.218037860D-11 0.000000000D+00-6.631641310D+04 2.672562464D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 7.566788940D+06-3.123400602D+04 6.057758340D+01-4.325519920D-03 6.787165520D-07 -5.579148370D-11 1.846624843D-15 0.000000000D+00 1.542733949D+05-3.693131990D+02 C4H12Sn Stanumtetramethyl Sn(CH3)4 Allendorf & Melius JPC 109,(2005),4939. 3 A 6/05 SN 1.00C 4.00H 12.00 0.00 0.00 0 178.8480800 -20501.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 1.871832992D+04-1.546108104D+03 4.832408560D+01-4.382585430D-01 2.690379945D-03 -7.613144610D-06 8.666986760D-09 0.000000000D+00-1.310969623D+03-1.697777403D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 -5.327360760D+04 1.596923617D+03-8.166177840D+00 9.565197100D-02-1.035139294D-04 6.760353660D-08-1.890677648D-11 0.000000000D+00-1.276988485D+04 7.642900020D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 9.336010050D+06-3.812304390D+04 6.892512180D+01-7.133019930D-03 1.335540505D-06 -1.338932180D-10 5.558226200D-15 0.000000000D+00 2.234984770D+05-4.229128420D+02 C4H12Sn Stanumdiethyldihydride (C2H5)2SnH2 Allendorf,Melius JPC 109,(2005),4939 3 A 6/05 SN 1.00C 4.00H 12.00 0.00 0.00 0 178.8480800 56484.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 -6.439799670D+03 5.407103100D+02-1.288944289D+01 2.756938960D-01-1.439830778D-03 4.267029290D-06-4.982513220D-09 0.000000000D+00 1.908336774D+03 7.843920240D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 -2.691631776D+05 4.709199800D+03-2.657288578D+01 1.440172285D-01-1.613044607D-04 1.013020675D-07-2.677666648D-11 0.000000000D+00-1.818131821D+04 1.783879492D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 7.506674460D+06-3.368470360D+04 6.642847070D+01-6.082943920D-03 1.028271902D-06 -9.406345840D-11 3.613608550D-15 0.000000000D+00 2.027410038D+05-4.025112000D+02 C5 linear Singlet Struct=Gurvich,1991 HF0=253.63 kcal Martin Molec Phys 2009 3 T 4/09 C 5.00 0.00 0.00 0.00 0.00 0 60.0535000 1072112.252 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 -1.884169762D+02-4.500790640D+01 5.542315370D+00-2.781284066D-02 5.160938170D-04 -2.192755596D-06 3.128221851D-09 0.000000000D+00 1.270931402D+05-4.715588260D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 2.052038218D+04-1.030446636D+03 1.392008960D+01-1.187943487D-02 2.856321301D-05 -2.544278605D-08 8.059325540D-12 0.000000000D+00 1.310564752D+05-4.749550410D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 4.155292300D+05-3.456301250D+03 1.609317726D+01-1.052123307D-03 2.364826022D-07 -2.758235218D-11 1.298782367D-15 0.000000000D+00 1.453219986D+05-6.785618630D+01 C5Cl6 CycloPerChloro-2,4-pentadiene HF298=-11.7+/-4.4 kJ REF=Lyubarskii et al 3 T10/08 C 5.00CL 6.00 0.00 0.00 0.00 0 272.7697000 -11700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 3.721510550D+03-2.144224861D+02 5.883329120D+00 8.588918660D-02-2.182009823D-04 4.667190020D-07-4.846599410D-10 0.000000000D+00-4.509272950D+03 8.211471090D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 2.733234375D+04-5.675383230D+02 8.939202880D+00 6.112687840D-02-7.652598070D-05 4.781107560D-08-1.206020706D-11 0.000000000D+00-2.876710822D+03-1.379327618D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 -7.086363330D+05-3.052201221D+03 3.320894600D+01-8.654797180D-04 1.885595534D-07 -2.141056007D-11 9.854972610D-16 0.000000000D+00 4.251569280D+03-1.477314176D+02 C5F6 CycloPerFluoro-2,4-pentadiene HF298=-222.979 kJ Burcat G3B3 3 T10/08 C 5.00F 6.00 0.00 0.00 0.00 0 174.0439192 -932985.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 1.662543253D+03-5.552336720D+01 2.567412763D+00 7.146880050D-02-6.246484630D-05 -9.703846970D-08 2.098312043D-10 0.000000000D+00-1.151905201D+05 1.442210571D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 -8.245959200D+04 1.051325725D+03-1.956664323D+00 7.751763960D-02-8.546819700D-05 4.747612320D-08-1.070975092D-11 0.000000000D+00-1.206740788D+05 4.182796400D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 -3.991765300D+05-5.550223150D+03 3.508257560D+01-1.624821222D-03 3.590075890D-07 -4.126500690D-11 1.919285344D-15 0.000000000D+00-9.172897630D+04-1.713998782D+02 C5H HF298=860.+/-20. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 3 T11/07 C 5.00H 1.00 0.00 0.00 0.00 0 61.0614400 860000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 5.171604300D+03-3.552842100D+02 1.211311289D+01-9.380140870D-02 7.745476450D-04 -2.429430492D-06 2.839370257D-09 0.000000000D+00 1.026581047D+05-2.692320075D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 1.650060143D+05-2.816218043D+03 1.965846341D+01-1.302432288D-02 1.993701410D-05 -1.315363491D-08 3.277506390D-12 0.000000000D+00 1.145987676D+05-8.357977390D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 1.434913383D+06-6.704107470D+03 2.036397385D+01-1.267919646D-03 2.403732302D-07 -2.444985743D-11 1.030592739D-15 0.000000000D+00 1.400800975D+05-9.717156200D+01 C5H2 *HC=C=C=C=CH* biradical HF0=165. kcal REF=Bauer & Duff Los Alamos Rep 2556 3 T 3/10 C 5.00H 2.00 0.00 0.00 0.00 0 62.0693800 691298.841 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 3.436807150D+03-3.015121925D+02 1.405789488D+01-1.824410882D-01 1.521966695D-03 -4.900043510D-06 5.871629540D-09 0.000000000D+00 8.227107040D+04-3.054653923D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 2.282944459D+05-3.904371110D+03 2.345668467D+01-1.743416160D-02 3.111620761D-05 -2.373774784D-08 6.786976940D-12 0.000000000D+00 9.970498100D+04-1.093898051D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 1.626301168D+06-8.721208810D+03 2.534981703D+01-2.137712487D-03 4.404464110D-07 -4.789205540D-11 2.131855577D-15 0.000000000D+00 1.304949256D+05-1.327439103D+02 C5H2Cl2O 3,4-dichloro-2,4-cyclopentadiene 1-one Janoschek J. Mol. Struct. 2003 3 T06/03 C 5.00H 2.00O 1.00CL 2.00 0.00 0 148.9741800 -12170.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 4.894893050D+03-3.053973192D+02 9.972406610D+00-4.053465920D-02 4.325999160D-04 -1.221976510D-06 1.345328330D-09 0.000000000D+00-2.914184172D+03-1.474346725D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 -8.942206890D+02 4.910508320D+02-4.612563960D+00 7.848012020D-02-9.590485280D-05 6.081899470D-08-1.571636737D-11 0.000000000D+00-5.642931580D+03 5.033298180D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 1.300057118D+06-9.706310710D+03 3.337364200D+01-1.690126921D-03 3.069466603D-07 -2.993228353D-11 1.211660703D-15 0.000000000D+00 4.819593150D+04-1.731953904D+02 C5H2Cl3 1,3,4 trichloro-2,4 cyclopentadienyl radical Janoschek J. Mol. Struct. 3 T 6/03 C 5.00H 2.00CL 3.00 0.00 0.00 0 168.4274800 152680.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 4.492557350D+03-2.591196754D+02 8.023879930D+00-5.414531780D-03 2.438132366D-04 -7.288136340D-07 8.106760140D-10 0.000000000D+00 1.661049747D+04-6.464199830D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 -5.735278540D+04 1.268086427D+03-8.033228260D+00 9.065262790D-02-1.147549266D-04 7.426288930D-08-1.939045242D-11 0.000000000D+00 1.018780200D+04 7.162283960D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 1.025800922D+06-8.394112130D+03 3.242990720D+01-1.320009509D-03 2.259571879D-07 -2.068353598D-11 7.834028990D-16 0.000000000D+00 5.990392680D+04-1.626116422D+02 C5H2Cl3 Radical ClHC=C=CCl-CCl=CH* HF298=109.96 kcal Burcat G3B3 calc 3 T05/07 C 5.00H 2.00CL 3.00 0.00 0.00 0 168.4274800 460064.272 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 3.843084810D+02-5.266853710D+01 5.496859990D+00 2.535729047D-02 1.185721647D-04 -3.569767480D-07 2.278945964D-10 0.000000000D+00 5.241762570D+04 8.149307690D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 1.442810336D+05-2.206943537D+03 1.501302385D+01 3.198244760D-02-4.054699260D-05 2.730612768D-08-7.564855350D-12 0.000000000D+00 6.280108010D+04-5.031623330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 1.201154312D+06-8.819630460D+03 3.402214070D+01-2.828469696D-03 6.186011030D-07 -6.989967350D-11 3.192538630D-15 0.000000000D+00 9.954165080D+04-1.662493598D+02 C5H3 CycloPentatriene-yl NONSYM HF298=171.806+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 5.00H 3.00 0.00 0.00 0.00 0 63.0773200 718836.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 -1.450332258D+03 8.564018490D+01 2.447201481D+00 3.568063150D-03 1.150591681D-04 -2.673280651D-07 2.568047539D-10 0.000000000D+00 8.447002390D+04 1.643482681D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 -6.008169860D+04 1.680215032D+03-1.389303663D+01 8.639381180D-02-1.102720149D-04 7.310210670D-08-1.956758967D-11 0.000000000D+00 7.782223500D+04 9.739478540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 2.113426651D+06-1.086409008D+04 2.742280596D+01-1.506172256D-03 2.361802073D-07 -1.937915806D-11 6.393028460D-16 0.000000000D+00 1.468135433D+05-1.473348374D+02 C5H3Cl3 Cyclo-1,2,4-Chloro-2,4-pentadiene HF298=14.702 kcal Burcat G3B3 calc 3 T 6/07 C 5.00H 3.00CL 3.00 0.00 0.00 0 169.4354200 61513.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 3.162126928D+03-2.067731374D+02 7.772436890D+00-5.824962390D-03 2.546044094D-04 -8.530735070D-07 1.174484258D-09 0.000000000D+00 5.423045520D+03-4.507278310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 -1.215855388D+05 2.601013148D+03-1.756508776D+01 1.187733214D-01-1.501559744D-04 9.800440240D-08-2.587812393D-11 0.000000000D+00-6.725943340D+03 1.233380423D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 1.829633071D+06-1.188154534D+04 3.729645720D+01-1.880280249D-03 3.220436670D-07 -2.945653167D-11 1.113594457D-15 0.000000000D+00 6.990577880D+04-1.975162974D+02 C5H3Cl3O 1-hydroxy-1,2,4 trichloropentadiene Janoschek J.Mol.Struct. 661/2 2003 3 T06/03 C 5.00H 3.00O 1.00CL 3.00 0.00 0 185.4348200 -104720.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 -1.846806888D+03 8.755028750D+01 2.151474693D+00 2.505682074D-02 3.762001480D-04 -1.786517442D-06 2.738810375D-09 0.000000000D+00-1.591799676D+04 2.144844988D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 -1.829806402D+04 6.265926310D+02-5.422466950D+00 1.001156622D-01-1.311759810D-04 8.759419010D-08-2.344264830D-11 0.000000000D+00-1.806251641D+04 5.531019190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 1.709039638D+06-1.076842308D+04 3.837734690D+01-1.183369393D-03 1.509168394D-07 -8.565480300D-12 1.049848180D-16 0.000000000D+00 4.266500880D+04-1.988037376D+02 C5H3N CyanoVinyl Acetylene HCC-CH=CHCN HF298=422.613 kJ Burcat G3B3 calc 3 A01/05 C 5.00H 3.00N 1.00 0.00 0.00 0 77.0840600 422613.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 6.327507050D+03-4.343616080D+02 1.448032727D+01-1.066716212D-01 8.107196660D-04 -2.403519285D-06 2.783532101D-09 0.000000000D+00 5.003216470D+04-3.406583470D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 5.489892060D+04-5.651004470D+02 3.384732350D+00 4.319665310D-02-5.106376330D-05 3.417479510D-08-9.509486410D-12 0.000000000D+00 5.169123730D+04 6.554309860D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 3.174014340D+06-1.406186686D+04 3.243438020D+01-2.222039336D-03 3.820841950D-07 -3.518619750D-11 1.342747685D-15 0.000000000D+00 1.312041242D+05-1.773293688D+02 C5H4 1,3 Pentadiyne HCC-CC-CH3 Burcat G3B3 calc HF298=98.431 kcal 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 411835.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 3.533676890D+03-2.132018561D+02 8.033424250D+00-2.671541317D-02 2.778947653D-04 -7.079074910D-07 6.414474100D-10 0.000000000D+00 4.819176680D+04-1.082683132D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 2.425426603D+04-2.144595513D+02 2.449079166D+00 3.805198500D-02-3.986458750D-05 2.547778722D-08-7.033164700D-12 0.000000000D+00 4.871906140D+04 1.071892567D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 4.149705470D+06-1.716521184D+04 3.430642550D+01-2.861076924D-03 5.074662870D-07 -4.832541320D-11 1.911065091D-15 0.000000000D+00 1.500525075D+05-1.967548828D+02 C5H4 1,4 Pentadiyne HCC-CH2-CCH Burcat G3B3 calc HF298=108.022 kcal 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 451964.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 -4.897478810D+02 2.069997749D+01 3.730302400D+00-3.562906980D-03 2.670151528D-04 -9.096767680D-07 1.097791369D-09 0.000000000D+00 5.221219770D+04 1.061031418D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 8.924367120D+04-1.168102393D+03 6.366308660D+00 3.492976860D-02-4.258373940D-05 3.043165772D-08-8.944078230D-12 0.000000000D+00 5.818284700D+04-1.174924656D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 3.940830410D+06-1.593839350D+04 3.306892230D+01-2.290054607D-03 3.703726900D-07 -3.173066510D-11 1.112015426D-15 0.000000000D+00 1.474800597D+05-1.853879322D+02 C5H4 Pentane Tetraene H2C=C=C=C=CH2 Burcat G3B3 calc HF298=106.23 kcal 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 444466.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 2.582736821D+03-1.422877024D+02 5.967614290D+00 2.558714324D-03 5.493264800D-05 5.714360630D-08-2.942372677D-10 0.000000000D+00 5.192483970D+04-3.010917277D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 4.926838780D+04-3.212426460D+02 1.074363788D+00 4.593984030D-02-5.359785440D-05 3.605751320D-08-1.013252621D-11 0.000000000D+00 5.349712210D+04 1.604084527D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 3.836202550D+06-1.631003855D+04 3.379819420D+01-2.683534305D-03 4.711397980D-07 -4.433093180D-11 1.729875822D-15 0.000000000D+00 1.482942141D+05-1.930134341D+02 C5H4 1,2 Pentadiene-4-yne H2C=C=C-CCH Burcat G3B3 calc HF298=103.57 kcal 3 A 2/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 433353.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 -2.279223761D+03 1.470056673D+02 1.560872648D-01 4.762183050D-02-1.146897714D-04 3.359891810D-07-3.621925890D-10 0.000000000D+00 4.964027970D+04 2.453136085D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 7.917087670D+04-6.413911950D+02 1.216487759D+00 5.054018240D-02-6.395015730D-05 4.517339250D-08-1.306591998D-11 0.000000000D+00 5.391293640D+04 1.502655988D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 3.434510050D+06-1.532179945D+04 3.343592920D+01-2.622537549D-03 4.687424110D-07 -4.485886740D-11 1.778989765D-15 0.000000000D+00 1.402569183D+05-1.877810999D+02 C5H4 1,2,4-cyclopentatriene. HF298=131.129+/-2. kcal REF=Burcat G3B3 3 T09/10 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 548643.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 3.911940720D+02-9.304958420D+00 3.882964540D+00 3.064128666D-03-1.607425850D-05 4.628276970D-07-8.900160160D-10 0.000000000D+00 6.439298470D+04 8.875463520D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 -1.507460782D+05 3.526533740D+03-2.743688063D+01 1.268164943D-01-1.629064743D-04 1.083753224D-07-2.906727649D-11 0.000000000D+00 4.917045730D+04 1.693949187D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 2.740770904D+06-1.382077349D+04 3.185033620D+01-1.880670175D-03 2.897273486D-07 -2.315128720D-11 7.333631520D-16 0.000000000D+00 1.438415754D+05-1.800833294D+02 C5H4N 1,3-pentadiene-4cyano-1-yl Radical *CH=CH-CH=CH-CN G3B3calc HF298=120.206 kcal 3 A 4/05 C 5.00H 4.00N 1.00 0.00 0.00 0 78.0920000 502941.904 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 3.643701690D+03-2.364213035D+02 8.701817120D+00-2.142839574D-02 2.516550313D-04 -6.997355670D-07 8.432820120D-10 0.000000000D+00 5.897775550D+04-9.507791700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 -3.544935340D+04 1.154734196D+03-7.975315470D+00 7.813851020D-02-9.728240680D-05 6.535736590D-08-1.793402414D-11 0.000000000D+00 5.343517570D+04 7.068967000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 3.372303630D+06-1.536249052D+04 3.520524780D+01-2.066995608D-03 2.979904124D-07 -2.341258577D-11 7.716700020D-16 0.000000000D+00 1.480935009D+05-1.936792408D+02 C5H4N m-Pyridyl Radical HF298=96.855 kcal Burcat G3B3 calc QCISD/SCF=QC 3 A 2/05 C 5.00H 4.00N 1.00 0.00 0.00 0 78.0920000 405241.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 9.763859540D+01-3.646424610D+01 6.004422890D+00-4.234911010D-02 3.691185510D-04 -9.984497390D-07 1.228071059D-09 0.000000000D+00 4.718269730D+04 3.468110900D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 -2.344890322D+05 4.858150610D+03-3.549923960D+01 1.476889693D-01-1.812578286D-04 1.160466424D-07-3.022691849D-11 0.000000000D+00 2.567891478D+04 2.154396681D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 2.798127533D+06-1.571141507D+04 3.644623270D+01-2.565527863D-03 4.481652550D-07 -4.192077690D-11 1.624863173D-15 0.000000000D+00 1.363906010D+05-2.100547532D+02 C5H4O Cyclopentadiene-1-one HF298=13.2 kcal Wang & Brezinsky JPC A 102,(1998) 3 T 3/10 C 5.00H 4.00O 1.00 0.00 0.00 0 80.0846600 55228.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 2.994634121D+03-1.746339797D+02 7.671923670D+00-3.686728660D-02 2.324164252D-04 -1.865608681D-07-2.820019035D-10 0.000000000D+00 5.445184550D+03-6.546033750D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 2.807859217D+04 4.279814870D+02-7.566947250D+00 7.217712810D-02-8.093181130D-05 5.010869160D-08-1.301147985D-11 0.000000000D+00 3.968354330D+03 6.124033430D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 3.572871740D+06-1.753451451D+04 3.777539370D+01-3.094348779D-03 5.654567990D-07 -5.547689970D-11 2.259123651D-15 0.000000000D+00 1.066596099D+05-2.201727628D+02 C5H4O2 Ketene Propylene aldehyde O=CH-CH=CH-CH=C=O Burcat G3B3 HF298=-25.295 3 A 4/05 C 5.00H 4.00O 2.00 0.00 0.00 0 96.0840600 -105834.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 -6.110160330D-01 2.216186148D+01 2.771172264D+00 4.238695630D-02-7.172711810D-05 1.642065466D-07-1.510126424D-10 0.000000000D+00-1.518503304D+04 1.719566953D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 -1.618352509D+05 2.863317145D+03-1.579462582D+01 9.381121470D-02-1.037631658D-04 6.245518860D-08-1.570716746D-11 0.000000000D+00-2.824540371D+04 1.183190874D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 3.599323460D+06-1.788642546D+04 4.076934970D+01-3.348243680D-03 6.297841490D-07 -6.351672520D-11 2.654460520D-15 0.000000000D+00 8.855571470D+04-2.294050802D+02 C5H5 1-Pentyne-3-ene-5yl HCC-CH=CH-CH2* trans Burcat G3B3 calc HF298=92.0 kcal 3 A 1/05 C 5.00H 5.00 0.00 0.00 0.00 0 65.0932000 384928.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 3.037076161D+03-2.121081814D+02 9.821259010D+00-8.688393000D-02 8.254045330D-04 -2.709074430D-06 3.413356560D-09 0.000000000D+00 4.491530400D+04-1.280880751D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 1.642388036D+04 1.441282955D+02-3.189870960D+00 6.622536470D-02-8.395217830D-05 5.778153750D-08-1.611890576D-11 0.000000000D+00 4.417251950D+04 3.963558870D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 4.252420750D+06-1.742138494D+04 3.609501910D+01-2.354253683D-03 3.628867840D-07 -2.911995534D-11 9.313802500D-16 0.000000000D+00 1.478753774D+05-2.055199870D+02 C5H5 cyclopentadienyl HF298=63.090+/-2. kcal Burcat G3B3 3 T05/10 C 5.00H 5.00 0.00 0.00 0.00 0 65.0932000 263968.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 2.469414412D+03-1.770294252D+02 9.648148570D+00-5.742708620D-02 3.110841608D-04 -4.478367200D-07 2.306514714D-10 0.000000000D+00 3.047671394D+04-1.259408184D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 -1.417945552D+05 3.783875110D+03-3.091627968D+01 1.430974493D-01-1.865638595D-04 1.260891868D-07-3.427898080D-11 0.000000000D+00 1.398610632D+04 1.887539123D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 3.530561010D+06-1.670541520D+04 3.610987060D+01-2.160912582D-03 3.186170450D-07 -2.379665561D-11 6.725635790D-16 0.000000000D+00 1.271746521D+05-2.076145721D+02 C5H5N 1-Cyano-1,3-Butadiene CH2=CH-CH=CH-CN HF298=57.108 kcal Burcat G3B3 calc 3 A 2/05 C 5.00H 5.00N 1.00 0.00 0.00 0 79.0999400 238944.056 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 3.655424090D+03-2.391292540D+02 8.873918670D+00-2.420840305D-02 2.622391168D-04 -6.986981230D-07 8.368357480D-10 0.000000000D+00 2.722168254D+04-1.071523456D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 -8.499428320D+04 2.061881771D+03-1.421734736D+01 9.651220360D-02-1.171921338D-04 7.731496790D-08-2.099078002D-11 0.000000000D+00 1.754710073D+04 1.037448211D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 3.932386020D+06-1.846197711D+04 4.039873410D+01-2.893030802D-03 4.677612650D-07 -4.164906130D-11 1.573308390D-15 0.000000000D+00 1.343455299D+05-2.309321352D+02 C5H5N Cyclo Pyridine HF298=33.480+/-2. kcal REF=Burcat G3B3 3 T 5/10 C 5.00H 5.00N 1.00 0.00 0.00 0 79.0999400 140080.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 -1.083162665D+03 4.868375030D+01 3.634623980D+00-1.069801645D-02 1.608325045D-04 -3.307511160D-07 4.637137910D-10 0.000000000D+00 1.498549837D+04 1.155154187D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 -2.534187499D+05 5.460974310D+03-4.117091020D+01 1.691235213D-01-2.105387116D-04 1.371355152D-07-3.633676820D-11 0.000000000D+00-8.752364720D+03 2.432681790D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 3.331982500D+06-1.847468740D+04 4.124815200D+01-3.209616710D-03 5.778346480D-07 -5.568626770D-11 2.223241230D-15 0.000000000D+00 1.205800569D+05-2.447849766D+02 C5H4OH Cyclo-2,4-pentadiene-1-hydroxy-1-yl HF298=16.022+/-2. kcal Burcat G3B3 3 T 5/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 67036.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 -3.037195433D+02 9.133274210D-01 4.986927850D+00-3.498702800D-02 4.027680300D-04 -1.038278737D-06 1.131575166D-09 0.000000000D+00 6.098353370D+03 8.376071200D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 -1.349707388D+04 1.590653522D+03-1.974964133D+01 1.289908346D-01-1.744507969D-04 1.211175560D-07-3.360466530D-11 0.000000000D+00 4.272582930D+02 1.233452018D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 3.057722055D+06-1.562069222D+04 3.827808520D+01-2.137987689D-03 3.285722820D-07 -2.607033324D-11 8.141718990D-16 0.000000000D+00 9.523194740D+04-2.174528921D+02 C5H5O 1-oxy-cyclopenta-1,3-diene. HF298=9.247+/-2 kcal REF=Burcat G3B3 3 T09/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 38689.448 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 3.021261391D+03-1.932868059D+02 8.529448420D+00-5.174838620D-02 3.879972250D-04 -8.859829010D-07 8.989787240D-10 0.000000000D+00 3.428520860D+03-8.208697960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 -1.851108004D+05 4.131824370D+03-3.168106070D+01 1.459625969D-01-1.821449816D-04 1.191082388D-07-3.163545130D-11 0.000000000D+00-1.516216688D+04 1.936658961D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 3.591584800D+06-1.825306528D+04 4.063622940D+01-2.863767779D-03 4.877427910D-07 -4.433238710D-11 1.664348580D-15 0.000000000D+00 1.079229054D+05-2.370625407D+02 C5H5O 1-oxy-cyclopenta-1,4-diene. HF298=17.383+/-2 kcal REF=Burcat G3B3 3 T09/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 72730.472 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 1.977546536D+02 1.291957135D+01 2.942662178D+00 1.734825429D-02-4.274819540D-05 4.559674100D-07-7.672531250D-10 0.000000000D+00 6.866699560D+03 1.422998237D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 -1.716543798D+05 3.898381610D+03-3.014604133D+01 1.415062850D-01-1.758292413D-04 1.147786114D-07-3.047640018D-11 0.000000000D+00-1.000018742D+04 1.852687342D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 3.603931690D+06-1.833832105D+04 4.076556270D+01-2.931570914D-03 5.050760310D-07 -4.650959670D-11 1.771739772D-15 0.000000000D+00 1.125209629D+05-2.379939881D+02 C5H5O Cyclo-2,4-pentadiene-1-oxy HF298=51.875+/-2. kcal Burcat G3B3 3 T 3/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 217045.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 6.319154260D+02 1.993706492D+01 1.509859677D+00 5.473781790D-02-3.921333160D-04 1.796341170D-06-2.579698282D-09 0.000000000D+00 2.424077119D+04 1.857409123D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 -1.425555983D+05 3.894242730D+03-3.304114170D+01 1.569228864D-01-2.039993572D-04 1.374696816D-07-3.734781530D-11 0.000000000D+00 7.863179150D+03 1.984249705D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 3.242874640D+06-1.712193062D+04 3.976539610D+01-2.501770715D-03 4.046468450D-07 -3.446818940D-11 1.193058918D-15 0.000000000D+00 1.221005503D+05-2.301081138D+02 C5H5O2 2-Penten-1,5 dialdehyde-1-yl radical HF298=-7.420+/-2 kcal Burcat G3B3 3 T09/10 C 5.00H 5.00O 2.00 0.00 0.00 0 97.0920000 -31045.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 -2.054051147D+02-1.118318815D+02 9.934226870D+00-3.221301990D-02 3.698242580D-04 -1.275653506D-06 1.840513643D-09 0.000000000D+00-6.228451960D+03-9.376240880D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 -2.489580324D+05 4.522177060D+03-2.512404508D+01 1.195984161D-01-1.333654845D-04 8.054374770D-08-2.025674001D-11 0.000000000D+00-2.713078977D+04 1.732635369D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 4.142317530D+06-2.030420598D+04 4.470722930D+01-3.398483460D-03 5.733199910D-07 -5.315094540D-11 2.086767855D-15 0.000000000D+00 1.118734308D+05-2.539161391D+02 C5H5O2 2-Penten-1,5 dialdehyde-4-yl radical HF298=-20.111+/-2 kcal Burcat G3B3 3 T10/10 C 5.00H 5.00O 2.00 0.00 0.00 0 97.0920000 -84144.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 -1.367928818D+03 9.926464870D+01 5.983243990D-01 9.415232010D-02-4.760022180D-04 1.483390776D-06-1.687279721D-09 0.000000000D+00-1.298462381D+04 2.495093775D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 -3.069203185D+05 5.490419590D+03-3.200596220D+01 1.396342553D-01-1.608055111D-04 9.883158430D-08-2.506731715D-11 0.000000000D+00-3.785829950D+04 2.084621172D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 3.814077180D+06-1.947651096D+04 4.412988380D+01-3.176293750D-03 5.252575070D-07 -4.770074320D-11 1.835473765D-15 0.000000000D+00 9.992664070D+04-2.515344684D+02 C5H6 1-2,4-Pentatriene CH2=C=CH-CH=CH2 HF298=60.377+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 252617.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 2.446001497D+03-2.025660325D+02 9.677784230D+00-6.027584630D-02 5.686990740D-04 -1.806130322D-06 2.271825469D-09 0.000000000D+00 2.882232283D+04-1.348248739D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 -1.063103139D+05 2.089274626D+03-1.273569389D+01 8.456276830D-02-9.545370270D-05 6.038109870D-08-1.599984434D-11 0.000000000D+00 1.889245575D+04 9.562408130D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 4.873457040D+06-2.142851843D+04 4.242416170D+01-3.751658620D-03 6.866439660D-07 -6.943446400D-11 2.939368206D-15 0.000000000D+00 1.551900344D+05-2.500408762D+02 C5H6 1-Pentene-3-yne trans HF298=60.690+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 253926.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 2.869603916D+03-1.739004389D+02 7.751451040D+00-4.498318820D-02 5.234724460D-04 -1.779189496D-06 2.331781407D-09 0.000000000D+00 2.903052361D+04-6.705136660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 -1.207697318D+05 2.194417533D+03-1.317965701D+01 8.441694180D-02-9.229055730D-05 5.645387280D-08-1.456311028D-11 0.000000000D+00 1.852038908D+04 9.696933770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 4.683566280D+06-2.124096835D+04 4.282210340D+01-4.043001150D-03 7.633680630D-07 -7.715896630D-11 3.228271600D-15 0.000000000D+00 1.536403619D+05-2.537752636D+02 C5H6 1-Pentayne-3 ene trans HF298=60.382+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 252638.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 -5.740780110D+02 3.849734380D+01 2.972457189D+00 6.223329910D-03 1.955388508D-04 -6.876001450D-07 9.036590220D-10 0.000000000D+00 2.821170344D+04 1.364114196D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 -8.251769310D+04 1.696400439D+03-1.135831338D+01 8.134209390D-02-8.969166780D-05 5.543302700D-08-1.443595284D-11 0.000000000D+00 2.090382696D+04 8.590200660D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 4.660903170D+06-2.116811095D+04 4.272557760D+01-3.993725570D-03 7.508657200D-07 -7.559111460D-11 3.150894718D-15 0.000000000D+00 1.530155384D+05-2.531814282D+02 C5H6N2 Cyclo 2-AminoPyridine HF298=28.223+/-2. kcal REF=Burcat G3B3 3 T 8/10 C 5.00H 6.00N 2.00 0.00 0.00 0 94.1146200 118085.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 -7.356493620D+02-2.968746013D+01 7.657301160D+00-9.586359970D-02 9.612393720D-04 -3.184952920D-06 4.153056460D-09 0.000000000D+00 1.221081840D+04-3.183055880D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 -2.344029885D+05 4.704784380D+03-3.575233810D+01 1.656244273D-01-2.019392887D-04 1.283397770D-07-3.309167750D-11 0.000000000D+00-8.545679190D+03 2.142362373D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 4.117302850D+06-2.054431972D+04 4.631518380D+01-2.589788262D-03 3.806663280D-07 -2.858840974D-11 8.246541730D-16 0.000000000D+00 1.302938506D+05-2.741688040D+02 C5H5OH Cyclo-2,4-pentadiene-1-ol HF298=-0.2947 kcal REF=Burcat G3B3 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -1233.025 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 -9.561500120D+03 6.633202570D+02-1.240300064D+01 2.060283335D-01-1.197833564D-03 3.947863250D-06-4.925487370D-09 0.000000000D+00-4.323696220D+03 7.716646720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 -2.638087027D+05 5.566214810D+03-4.042195550D+01 1.722346876D-01-2.168051178D-04 1.426489283D-07-3.800732800D-11 0.000000000D+00-2.669914855D+04 2.422865715D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 4.317088780D+06-2.049946762D+04 4.341644260D+01-2.646882818D-03 3.934814150D-07 -2.991848040D-11 8.771116150D-16 0.000000000D+00 1.172080290D+05-2.562839639D+02 C5H5OH Cyclo-1,3-pentadiene-1-ol HF298=-9.0465 kcal REF=Burcat G3B3 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -37850.556 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 -4.327063430D+02-4.338843640D+01 7.736744440D+00-9.158466400D-02 8.967753770D-04 -3.034628880D-06 4.116197280D-09 0.000000000D+00-6.381065830D+03-9.236434640D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 -1.759638981D+05 3.971231030D+03-3.206233280D+01 1.541379520D-01-1.958627817D-04 1.299918299D-07-3.486699190D-11 0.000000000D+00-2.357056512D+04 1.937531332D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 4.270316370D+06-2.013770565D+04 4.324189190D+01-2.599161078D-03 3.860557140D-07 -2.931185645D-11 8.571784350D-16 0.000000000D+00 1.105941181D+05-2.550797064D+02 C5H5OH Cyclo-1,4-pentadiene-1-ol HF298=-9.8953 kcal REF=Burcat G3B3 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -41401.935 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 -9.675742900D+02 2.290566204D+00 6.230338500D+00-6.743648690D-02 7.027971760D-04 -2.306307862D-06 3.090818481D-09 0.000000000D+00-6.940918470D+03 4.788238130D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 -1.543465965D+05 3.699744820D+03-3.095925590D+01 1.522380171D-01-1.942778350D-04 1.294341495D-07-3.483012460D-11 0.000000000D+00-2.263572613D+04 1.871620923D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 4.240753780D+06-2.004795504D+04 4.317980210D+01-2.575189192D-03 3.808190790D-07 -2.871054720D-11 8.290915950D-16 0.000000000D+00 1.095835247D+05-2.545920992D+02 C5H6O 4H-Pyran Cyclo-2,5-hexadiene-1-oxo HF298=-2.4855 kcal REF=Burcat G3B3 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -10399.332 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 3.804234760D+03-2.750345965D+02 1.111374881D+01-7.998114900D-02 5.312534370D-04 -1.303486211D-06 1.463151564D-09 0.000000000D+00-2.225560992D+03-1.988513364D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 -2.430577572D+05 5.192133330D+03-3.833617210D+01 1.617340365D-01-1.962769972D-04 1.262642680D-07-3.321874050D-11 0.000000000D+00-2.590703258D+04 2.293597576D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 4.583054830D+06-2.250702344D+04 4.615847470D+01-3.712113920D-03 6.520366420D-07 -6.135137340D-11 2.392973844D-15 0.000000000D+00 1.277806716D+05-2.788097953D+02 C5H7 1,3-Pentadiene-5yl Radical Burcat G3B3 calc HF298=49.105 kcal HF0=53.151 k 3 A 1/05 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 205455.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 1.057146240D+02 8.498018390D+01-1.310225228D+00 1.020712436D-01-5.833102680D-04 2.030979186D-06-2.598117865D-09 0.000000000D+00 2.243968597D+04 2.957366637D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 -2.724108308D+05 5.170151780D+03-3.384120770D+01 1.468887133D-01-1.793958656D-04 1.173753440D-07-3.136860343D-11 0.000000000D+00-7.318381210D+02 2.109869988D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 6.666827780D+06-2.766210575D+04 5.027837710D+01-5.656311540D-03 1.025198586D-06 -9.991313750D-11 4.048558400D-15 0.000000000D+00 1.881114575D+05-3.058033965D+02 C5H7 1,4-Pentadiene-3yl Radical G3B3 calc HF298=49.105 kcal HF0=53.151 k 3 A 1/05 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 205455.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 3.150903378D+01 9.004910150D+01-1.052489251D+00 8.797608550D-02-4.657846540D-04 1.673508532D-06-2.202879889D-09 0.000000000D+00 2.244221611D+04 2.918916192D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 -2.452899837D+05 4.758799930D+03-3.228942590D+01 1.455213376D-01-1.785162693D-04 1.175636455D-07-3.163419570D-11 0.000000000D+00 1.292936546D+03 2.009958713D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 7.657776920D+06-3.126280959D+04 5.518985360D+01-7.747960350D-03 1.464108391D-06 -1.486284663D-10 6.261880720D-15 0.000000000D+00 2.102863539D+05-3.407532400D+02 C5H7 CYCLO-1-penten-1yl Burcat G3B3 calc HF298=41.258 kcal HF0=45.971 kcal 3 A 9/04 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 172623.472 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 3.538823030D+03-2.440009026D+02 9.771973370D+00-5.100563600D-02 2.510683834D-04 -2.471823601D-07 3.391633880D-11 0.000000000D+00 1.977861756D+04-1.464468362D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 -2.965084546D+05 6.302408040D+03-4.624742910D+01 1.837121001D-01-2.294936632D-04 1.511251312D-07-4.044965170D-11 0.000000000D+00-8.770110030D+03 2.727806299D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 5.114072600D+06-2.395655417D+04 4.668382680D+01-3.776485480D-03 6.438796720D-07 -5.855063780D-11 2.198044236D-15 0.000000000D+00 1.594680501D+05-2.840180030D+02 C5H7 Cyclo-1-penten-4yl Radical G3B3 calc HF298=53.523 kcal Burcat G3B3 calc 3 A 9/04 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 223940.232 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 -4.508033670D+03 3.442201980D+02-6.105054560D+00 1.359300505D-01-7.899604700D-04 2.572784249D-06-3.010761435D-09 0.000000000D+00 2.405440983D+04 4.867732470D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 -2.823064058D+05 5.807757430D+03-4.104524180D+01 1.654310359D-01-2.048590748D-04 1.358935125D-07-3.680307330D-11 0.000000000D+00-6.599659180D+02 2.453532990D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 6.057717160D+06-2.654669614D+04 4.826803680D+01-4.319849680D-03 7.503905730D-07 -6.966522140D-11 2.675946352D-15 0.000000000D+00 1.828320254D+05-2.977196398D+02 C5H7CL 5 Chloro-1,3-Pentadiene Burcat G3B3 calc HF298=13.884 kcal HF0=18.27 kcal 3 A08/05 C 5.00H 7.00CL 1.00 0.00 0.00 0 102.5617800 58090.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 9.422328820D+02-6.486808600D+01 5.113208170D+00 3.298022350D-02-9.257399510D-05 3.778940270D-07-3.868473820D-10 0.000000000D+00 4.629974430D+03 7.378723160D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 -2.489180915D+05 4.957805860D+03-3.259081210D+01 1.544533259D-01-1.930821384D-04 1.277522538D-07-3.434857740D-11 0.000000000D+00-1.777418728D+04 2.073782918D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 5.207941550D+06-2.306789527D+04 4.777750940D+01-3.516409390D-03 5.322779900D-07 -4.179353060D-11 1.308680946D-15 0.000000000D+00 1.404342993D+05-2.779106054D+02 C5H7CL2 1,5-diChloro-3-Pentene-1-yl Burcat G3B3 calc HF298=26.512 kcal 3 A08/05 C 5.00H 7.00CL 2.00 0.00 0.00 0 138.0144800 110926.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 -6.632858190D+03 4.157539700D+02-4.841517650D+00 1.590774372D-01-7.399248820D-04 2.097303900D-06-2.236185762D-09 0.000000000D+00 8.776176680D+03 5.381465090D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 -2.918491574D+05 5.695243210D+03-3.639079830D+01 1.795085459D-01-2.350938548D-04 1.590559194D-07-4.320891480D-11 0.000000000D+00-1.543234779D+04 2.339136232D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 4.120477180D+06-1.926988840D+04 4.675008820D+01-2.717435975D-03 4.243399130D-07 -3.439899540D-11 1.109393462D-15 0.000000000D+00 1.220296126D+05-2.564677584D+02 C5H7NO CH3C(O)CH(CH3)-CN HF298=-23.146+/-2. kcal REF=Burcat G3B3 3 T11/10 C 5.00H 7.00N 1.00O 1.00 0.00 0 97.1152200 -96842.864 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 7.949882730D+03-4.832155440D+02 1.268911613D+01 5.125364030D-03-6.495109310D-05 6.604360560D-07-1.192597571D-09 0.000000000D+00-1.305545376D+04-2.898639592D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 -2.146776382D+05 3.921756270D+03-2.104715281D+01 1.190241034D-01-1.340249186D-04 8.384345200D-08-2.194515113D-11 0.000000000D+00-3.269833890D+04 1.486721267D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 6.530945350D+06-2.832895945D+04 5.602337760D+01-5.624300500D-03 1.058044391D-06 -1.060922115D-10 4.396154010D-15 0.000000000D+00 1.536508297D+05-3.329874240D+02 C5H7O Cy C5H7-O* Cy-1-penten-4-oxy Burcat G3B3 calc HF298=22.714 kcal 3 A10/04 C 5.00H 7.00O 1.00 0.00 0.00 0 83.1084800 95039.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 -4.100764600D+03 2.119501980D+02 4.229186590D-01 3.598645720D-02-5.920233100D-05 1.427798063D-07 1.920435265D-10 0.000000000D+00 8.654798070D+03 2.682439883D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 -3.089931775D+05 6.563352380D+03-4.837891050D+01 1.983871925D-01-2.495035338D-04 1.649237394D-07-4.428262860D-11 0.000000000D+00-1.949532018D+04 2.846991905D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 4.911479800D+06-2.422401974D+04 5.003834980D+01-3.950713640D-03 6.863693830D-07 -6.369143760D-11 2.443949483D-15 0.000000000D+00 1.501416867D+05-3.021527979D+02 C5H8 Isoprene CH2=C(CH3)CH=CH2 HF298=18.203+/-2. kcal Burcat G3B3 3 T11/10 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 76161.352 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 -2.622863800D+03 1.672343718D+02-1.339352694D-01 4.209239930D-02 5.230608640D-07 -2.130299426D-07 5.750856820D-10 0.000000000D+00 6.522455890D+03 2.755650799D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 -2.416035849D+05 4.461453110D+03-2.903271550D+01 1.309988667D-01-1.453776956D-04 8.863783000D-08-2.266484461D-11 0.000000000D+00-1.311629712D+04 1.837266263D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 5.549533160D+06-2.664858812D+04 5.252186880D+01-5.589249870D-03 1.049385434D-06 -1.061269239D-10 4.467899420D-15 0.000000000D+00 1.631579649D+05-3.205583900D+02 C5H8 1,3 Pentadiene CH2=CH-CH=CH-CH3 Burcat G3B3 calc HF298=20.11 kcal 3 A12/04 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 84156.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 -3.596043250D+03 2.674317790D+02-3.941331290D+00 1.067135595D-01-4.656465270D-04 1.304267097D-06-1.319036555D-09 0.000000000D+00 7.179632210D+03 4.158727270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 -3.036927178D+05 5.484369860D+03-3.449387870D+01 1.433408655D-01-1.599516687D-04 9.756851910D-08-2.490720330D-11 0.000000000D+00-1.699921257D+04 2.150587000D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 5.503875830D+06-2.675837472D+04 5.271059540D+01-5.688744840D-03 1.074596647D-06 -1.092579972D-10 4.620650250D-15 0.000000000D+00 1.646053339D+05-3.218196460D+02 C5H8 CycloPentene HF298=8.919+/-2. kcal REF=Burcat G3B3 3 T11/10 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 37317.096 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 6.248617540D+02-3.938440190D+01 4.229851190D+00 1.912687534D-02-1.819563406D-04 1.002477659D-06-1.338799921D-09 0.000000000D+00 2.866236927D+03 6.216063300D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 -3.915833150D+05 7.835277660D+03-5.485174780D+01 2.029928178D-01-2.467315709D-04 1.595751853D-07-4.221641770D-11 0.000000000D+00-3.225134820D+04 3.199712560D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 6.118753540D+06-2.832327626D+04 5.237272880D+01-4.711019940D-03 8.300095940D-07 -7.829522130D-11 3.060498993D-15 0.000000000D+00 1.696098203D+05-3.270265690D+02 C5H8CL 5 Chloro-3-Pentene-1-yl Burcat G3B3 calc HF298=37.81 kcal 3 A04/05 C 5.00H 8.00CL 1.00 0.00 0.00 0 103.5697200 158197.040 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 -2.626281811D+03 1.244377264D+02 3.041206545D+00 1.804485090D-02 2.501066702D-04 -1.173277470D-06 1.906100971D-09 0.000000000D+00 1.582612954D+04 2.128728181D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 -2.934016070D+05 5.357295390D+03-3.394865570D+01 1.621561802D-01-2.015398440D-04 1.323155755D-07-3.526940360D-11 0.000000000D+00-8.030940670D+03 2.173065392D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 5.879846490D+06-2.539867994D+04 5.206234560D+01-4.469757060D-03 7.719106780D-07 -7.057433410D-11 2.654901484D-15 0.000000000D+00 1.665038999D+05-3.037249983D+02 C5H8O CYCLOPENTANONE IR +B3PW91/6-31G* NIST HF298 Wiberg JACS 113 (1991),3447. 3 T 7/01 C 5.00H 8.00O 1.00 0.00 0.00 0 84.1164200 -197401.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 4.135089410D+03-2.907539929D+02 1.147322608D+01-7.765483680D-02 5.458508220D-04 -1.357500671D-06 1.544141425D-09 0.000000000D+00-2.489712428D+04-2.124591194D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 -3.264231040D+05 6.623230910D+03-4.743717410D+01 1.938164554D-01-2.349140233D-04 1.519931415D-07-4.034897170D-11 0.000000000D+00-5.525009790D+04 2.792475493D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 5.629628650D+06-2.787769786D+04 5.593859690D+01-5.150069860D-03 9.570587490D-07 -9.520270320D-11 3.921477740D-15 0.000000000D+00 1.364652318D+05-3.447310060D+02 C5H8O 1-Cyclopenten-3-ol Burcat G3B3 calc HF298=30.253 kcal 3 A 4/05 C 5.00H 8.00O 1.00 0.00 0.00 0 84.1164200 -126578.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 -6.736916150D+03 4.365525070D+02-6.281815760D+00 1.008616494D-01-3.460778080D-04 8.436575030D-07-5.949213630D-10 0.000000000D+00-1.865929675D+04 5.419188890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 -3.534723160D+05 6.924794370D+03-4.939521320D+01 2.009027494D-01-2.485871327D-04 1.623957244D-07-4.315864860D-11 0.000000000D+00-4.817066400D+04 2.903653276D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 5.895931530D+06-2.714559833D+04 5.334462950D+01-3.956893990D-03 6.443627430D-07 -5.559314630D-11 1.963056942D-15 0.000000000D+00 1.420221957D+05-3.266778720D+02 C5H9 CycloPentyl Radical Burcat G3B3 calc HF298=26.561 kcal HF0=32.972 kcal 3 A12/04 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 111131.224 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 -2.235745989D+03 2.232388990D+02-4.321285830D+00 1.362070863D-01-8.753856950D-04 3.061297947D-06-3.795802060D-09 0.000000000D+00 1.079128664D+04 4.002914750D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 -4.554165180D+05 8.722811160D+03-5.902322950D+01 2.170255366D-01-2.629057885D-04 1.699778299D-07-4.500438050D-11 0.000000000D+00-2.790083157D+04 3.444870870D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 6.802458670D+06-3.108353872D+04 5.704291000D+01-5.278685870D-03 9.404037060D-07 -8.973422420D-11 3.549279220D-15 0.000000000D+00 1.949821132D+05-3.576284810D+02 C5H9 2-penten-5-yl CH3CH=CHCH2CH2* Burcat G3B3 calc HF298=41.734 kcal 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 174615.056 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 -2.899727848D+03 2.344296853D+02-3.750815310D+00 1.239954244D-01-4.911353450D-04 1.176901888D-06-1.012067841D-09 0.000000000D+00 1.775848681D+04 4.165122720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 -2.813187931D+05 4.869744010D+03-2.835996897D+01 1.344067963D-01-1.578242687D-04 1.022547901D-07-2.736907779D-11 0.000000000D+00-4.001363020D+03 1.854580169D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 7.472248180D+06-3.025341770D+04 5.438534860D+01-4.566805610D-03 7.171177710D-07 -5.984995930D-11 2.054938818D-15 0.000000000D+00 2.003731977D+05-3.304077600D+02 C5H9 2-penten-1-yl *CH2CH=CHCH2CH3 Burcat G3B3 calc HF298=27.892 kcal 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 116700.128 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 -5.191383890D+03 3.635501000D+02-5.866948630D+00 1.334159480D-01-6.060214240D-04 1.792247383D-06-2.011683207D-09 0.000000000D+00 1.053002690D+04 5.166136980D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 -2.157438525D+05 4.302435790D+03-2.954657680D+01 1.453627263D-01-1.791651418D-04 1.196059520D-07-3.259824660D-11 0.000000000D+00-7.491100120D+03 1.869283394D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 7.238589700D+06-2.957859109D+04 5.378201360D+01-4.295494040D-03 6.482149270D-07 -5.092801920D-11 1.599798998D-15 0.000000000D+00 1.889620607D+05-3.273518240D+02 C5H9 1-buten-3-methyl-3-yl H2C=CHC*(CH3)2 Burcat G3B3 calc HF298=24.493 kcal 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 102478.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 -1.011238539D+04 6.315502690D+02-1.081375846D+01 1.619713327D-01-5.995435900D-04 1.329869655D-06-1.073099885D-09 0.000000000D+00 7.896443100D+03 7.208792600D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 -3.494996730D+05 5.923426480D+03-3.594008390D+01 1.531447028D-01-1.737060350D-04 1.060242830D-07-2.671655746D-11 0.000000000D+00-1.734973248D+04 2.235258216D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 5.823286770D+06-2.641616459D+04 5.245158490D+01-4.107936090D-03 6.911777440D-07 -6.423678730D-11 2.524312415D-15 0.000000000D+00 1.654975949D+05-3.175782910D+02 C5H9 1-buten-3-methyl-1-yl *HC=CHCH(CH3)CH3 Burcat G3B3 calc HF298=52.364 kcal 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 219090.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 -1.073898395D+04 6.860670010D+02-1.262478464D+01 1.918339914D-01-8.291402660D-04 2.113257756D-06-2.057099817D-09 0.000000000D+00 2.176511248D+04 7.957155620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 -3.362171780D+05 5.872129380D+03-3.644424900D+01 1.557520560D-01-1.786417202D-04 1.102754526D-07-2.809295220D-11 0.000000000D+00-2.917477582D+03 2.263725719D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 5.773242880D+06-2.637369996D+04 5.245112680D+01-4.079625540D-03 6.718296900D-07 -6.068891300D-11 2.314634963D-15 0.000000000D+00 1.791525440D+05-3.169562250D+02 C5H9 1-buten-3-methyl-4-yl H2C=CHCH(CH3)CH2* Burcat G3B3 calc HF298=43.106 kcal 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 180355.504 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 -9.109913860D+03 5.422509480D+02-7.260362450D+00 1.080539968D-01-2.227693355D-04 7.954828300D-08 5.844762890D-10 0.000000000D+00 1.748328266D+04 6.093178980D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 -3.052738495D+05 5.442633850D+03-3.491832260D+01 1.567208052D-01-1.849683130D-04 1.168471121D-07-3.030445423D-11 0.000000000D+00-5.479441280D+03 2.179293723D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 6.076101250D+06-2.710855552D+04 5.372603250D+01-5.000011150D-03 9.043502100D-07 -8.720846820D-11 3.478742030D-15 0.000000000D+00 1.791880762D+05-3.235790330D+02 C5H9N Cy 1,2,3,6-TetrahydroPyridine HF298=65.357+/-2. kcal G3B3 Burcat 3 T11/10 C 5.00H 9.00N 1.00 0.00 0.00 0 83.1317000 273453.688 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 -2.441163787D+03 1.541478240D+02 7.031491240D-01 2.251965798D-02 3.284032460D-05 5.915877910D-08-8.711671550D-11 0.000000000D+00 3.042993017D+04 2.431866963D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 -4.010775840D+05 7.698289770D+03-5.449659590D+01 2.129116424D-01-2.556383069D-04 1.635107805D-07-4.281786290D-11 0.000000000D+00-3.577700480D+03 3.169173760D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 6.949421200D+06-3.191208230D+04 6.007368360D+01-5.161187960D-03 8.973706870D-07 -8.356026040D-11 3.224795260D-15 0.000000000D+00 2.186801659D+05-3.768100330D+02 C5H9O2 Rad C4H9C(O)O* Valeryl (pentanoic acid) radical HF298=-61.078 kcal 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -255550.352 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 -1.043515012D+03 1.120931334D+02-1.947710441D+00 1.415551361D-01-7.665751960D-04 2.517044645D-06-3.104708663D-09 0.000000000D+00-3.383659640D+04 3.264841400D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 -4.560724390D+05 7.923376850D+03-4.753149270D+01 1.921322693D-01-2.179387039D-04 1.331191152D-07-3.370572850D-11 0.000000000D+00-7.009919200D+04 2.915748933D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 6.773298330D+06-3.204481070D+04 6.427627700D+01-6.585195190D-03 1.242940938D-06 -1.249367222D-10 5.190046130D-15 0.000000000D+00 1.542798809D+05-3.920057240D+02 C5H9O2 Rad C3H7C(O)OCH2* Methyl Butyrate C0 radical HF298=-61.859 kcal E. Goos 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -258818.056 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 -6.426960010D+03 3.917732940D+02-6.725355000D+00 1.952843226D-01-9.681758190D-04 2.716378019D-06-2.909772226D-09 0.000000000D+00-3.550173340D+04 5.604027930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 -4.265258490D+05 7.186503150D+03-3.992263370D+01 1.690759605D-01-1.888703083D-04 1.146637564D-07-2.897988960D-11 0.000000000D+00-6.766107310D+04 2.560935607D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 7.324692470D+06-3.278800940D+04 6.417133380D+01-7.235615660D-03 1.390084461D-06 -1.415638643D-10 5.940762510D-15 0.000000000D+00 1.597701490D+05-3.868576340D+02 C5H9O2 Rad C2H5CH*C(O)OCH3 Methyl Butyrate C2 radical HF298=-67.24 kcal E Goos 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -281327.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 -2.453402776D+03 1.210053335D+02-7.081191400D-02 1.528143671D-01-9.606590410D-04 3.347112100D-06-4.351687170D-09 0.000000000D+00-3.739716220D+04 2.798689878D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 -3.945099750D+05 6.874912400D+03-3.812573960D+01 1.616435140D-01-1.774874825D-04 1.063687246D-07-2.664845894D-11 0.000000000D+00-6.877634820D+04 2.479655175D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 7.710980150D+06-3.403266990D+04 6.513089240D+01-7.951565380D-03 1.520707806D-06 -1.537936561D-10 6.408519760D-15 0.000000000D+00 1.650798764D+05-3.932260910D+02 C5H9O2 Rad CH3C*HCH2C(O)OCH3 Methyl Butyrate C3 rad HF298=-62.28 kcal E Goos 3 T 4/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -260587.888 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 -8.762196080D+02 4.315826150D+01 9.959197490D-02 1.640873997D-01-9.772227490D-04 3.110462818D-06-3.683719700D-09 0.000000000D+00-3.469750600D+04 2.517714347D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 -4.628909030D+05 7.880021830D+03-4.281027400D+01 1.746097984D-01-1.958548342D-04 1.193635245D-07-3.027393194D-11 0.000000000D+00-7.127927310D+04 2.747194143D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 7.242414500D+06-3.225309100D+04 6.305824760D+01-6.708360380D-03 1.228805177D-06 -1.216144113D-10 5.011871540D-15 0.000000000D+00 1.565672614D+05-3.778399020D+02 C5H9O2 Rad *C3H6C(O)OCH3 Methyl Butyrate C4 radical HF298=-60.15 kcal Elke Goos 3 T 4/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -251667.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 4.060165680D+03-2.996903697D+02 9.436247020D+00 3.415843130D-02-1.410534149D-04 5.243704740D-07-5.265403450D-10 0.000000000D+00-3.241917160D+04-1.179594373D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 -4.374340480D+05 7.525600630D+03-4.212829350D+01 1.748443279D-01-1.965443898D-04 1.198809167D-07-3.040471356D-11 0.000000000D+00-6.831030860D+04 2.688699589D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 7.383376610D+06-3.297799000D+04 6.429149820D+01-7.193061430D-03 1.363595071D-06 -1.370894032D-10 5.685384130D-15 0.000000000D+00 1.618513905D+05-3.873583050D+02 C5H10 2-Pentene CH3CH=CHCH2CH3 HF298=-7.250 +/-2 kcal REF=Burcat G3B3 3 T06/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -30334.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 -5.993174370D+02 5.353132850D+01 5.581428410D-01 1.343804659D-01-9.007135410D-04 2.974101804D-06-3.514197730D-09 0.000000000D+00-6.364370850D+03 2.211587893D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 -5.534288370D+05 9.531656110D+03-5.396132210D+01 1.860449273D-01-2.045346558D-04 1.237297080D-07-3.138016496D-11 0.000000000D+00-5.041525630D+04 3.334089570D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 8.783686820D+06-3.796636560D+04 6.538660610D+01-8.900473770D-03 1.746736672D-06 -1.811986331D-10 7.727976170D-15 0.000000000D+00 2.210910259D+05-4.085854210D+02 C5H10 2-Methyl-1-Butene CH2=CH(CH3)C2H5 HF298=-8.108+/-2 kcal REF=Burcat G3B3 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -33923.872 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 -1.817021969D+03 1.328979257D+02-1.737353435D+00 1.325863174D-01-7.690796840D-04 2.432032690D-06-2.803726729D-09 0.000000000D+00-6.912393000D+03 3.015654461D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 -4.597431040D+05 7.927183170D+03-4.595532790D+01 1.701295342D-01-1.866459669D-04 1.131271385D-07-2.875632024D-11 0.000000000D+00-4.320908220D+04 2.836011991D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 8.517184710D+06-3.669598690D+04 6.401246340D+01-7.826860810D-03 1.507476239D-06 -1.542904024D-10 6.511776240D-15 0.000000000D+00 2.128741669D+05-4.017146560D+02 C5H10 2-Methyl-2-Butene (CH3)2C=CHCH3 HF298=-9.511+/-2 kcal REF=Burcat G3B3 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -39794.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 -7.127981050D+03 5.122765880D+02-1.206030145D+01 2.605792462D-01-1.470938273D-03 4.244484710D-06-4.671109270D-09 0.000000000D+00-8.913223180D+03 7.038893470D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 -5.425621700D+05 8.873602000D+03-4.805338110D+01 1.688531841D-01-1.815096620D-04 1.082283433D-07-2.709287301D-11 0.000000000D+00-4.893940340D+04 2.979344440D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 8.794799420D+06-3.648257990D+04 6.179173600D+01-6.404550960D-03 1.166723571D-06 -1.141094947D-10 4.632354820D-15 0.000000000D+00 2.122650973D+05-3.882769280D+02 C5H10 2-Methyl-3-Butene (CH3)2CHCH=CH2 HF298=-6.726+/-2 kcal REF=Burcat G3B3 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -28141.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 -8.620599240D+03 5.655919980D+02-1.137866224D+01 2.389475606D-01-1.338637794D-03 3.927379900D-06-4.339619700D-09 0.000000000D+00-7.754757640D+03 7.089284270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 -4.598281180D+05 8.005965140D+03-4.664920120D+01 1.757413553D-01-2.009010174D-04 1.261069862D-07-3.286062030D-11 0.000000000D+00-4.290310970D+04 2.876296532D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 8.724702320D+06-3.603778020D+04 6.186789380D+01-6.675881490D-03 1.218687349D-06 -1.187726888D-10 4.790880550D-15 0.000000000D+00 2.108264811D+05-3.862150780D+02 C5H9OH Cyclopentanol HF298=-57.377+/-2 kcal REF=Elke Goos G3B3 3 T06/10 C 5.00H 10.00O 1.00 0.00 0.00 0 86.1323000 -240065.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 3.191534940D+02-4.012136210D+01 6.176451860D+00-2.085937232D-02 2.944956915D-04 -8.864793470D-07 1.333846111D-09 0.000000000D+00-3.102220744D+04 3.310964820D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 -5.131142270D+05 9.601684480D+03-6.466274120D+01 2.420505240D-01-2.930755901D-04 1.885622299D-07-4.956779590D-11 0.000000000D+00-7.453970240D+04 3.772866380D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 7.554247250D+06-3.404185560D+04 6.333380380D+01-5.264909390D-03 8.915136940D-07 -8.061481630D-11 3.012201463D-15 0.000000000D+00 1.699252402D+05-3.956719030D+02 C5H10O CYCLO TerahydroPyran Burcat G3B3 calc HF298=-53.605 kcal 3 A 4/05 C 5.00H 10.00O 1.00 0.00 0.00 0 86.1323000 -224283.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 -4.614608040D+03 3.280182380D+02-4.692107310D+00 9.817276570D-02-3.900440310D-04 1.059834900D-06-9.228266020D-10 0.000000000D+00-3.003303501D+04 4.466453900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 -5.928675290D+05 1.049747910D+04-6.782520960D+01 2.387566410D-01-2.755251075D-04 1.708408222D-07-4.373808890D-11 0.000000000D+00-7.704643560D+04 3.942697560D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 7.884225150D+06-3.660114200D+04 6.661590220D+01-6.582255800D-03 1.211670392D-06 -1.196297366D-10 4.898442320D-15 0.000000000D+00 1.867506649D+05-4.242550400D+02 C5H10O2 Valeric acid C4H9COOH HF298=-114.01 +/-2 kcal REF=Burcat G3B3 3 T12/07 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -477017.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 8.933111260D+02 2.169923795D+01-2.308121467D-01 1.488553571D-01-9.593384900D-04 3.392310940D-06-4.417677470D-09 0.000000000D+00-6.020419680D+04 2.568061097D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 -5.321529520D+05 9.207890330D+03-5.413500600D+01 2.044577343D-01-2.297308373D-04 1.402040120D-07-3.550944150D-11 0.000000000D+00-1.027972291D+05 3.317568040D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 8.772609260D+06-3.787447790D+04 6.872402740D+01-6.740956880D-03 1.188505276D-06 -1.118719847D-10 4.363647810D-15 0.000000000D+00 1.654844190D+05-4.257207900D+02 C5H10O2 Methyl Butyrate ester HF298=-109.437+/-2 kcal REF=Burcat G3B3 3 T10/07 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -457884.408 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 9.389276610D+02 2.227018779D+01-2.133631672D+00 1.940099187D-01-1.247040003D-03 4.167068410D-06-5.204286690D-09 0.000000000D+00-5.796514770D+04 2.814461608D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 -6.008170770D+05 1.007549287D+04-5.667924970D+01 2.064862122D-01-2.269119537D-04 1.358679085D-07-3.389414450D-11 0.000000000D+00-1.050182607D+05 3.456726660D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 8.606527060D+06-3.781889440D+04 6.916230490D+01-6.723059760D-03 1.233016934D-06 -1.214071279D-10 4.961236960D-15 0.000000000D+00 1.669640554D+05-4.309089300D+02 C5H10O2 Ethyl Propionate C2H5COOC2H5 HF298=-112.499 +/-2 kcal REF=Burcat G3B3 3 T05/08 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -470695.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 -3.679725960D+03 3.381635660D+02-9.007934640D+00 2.740601145D-01-1.733094978D-03 5.633110660D-06-6.965235370D-09 0.000000000D+00-6.060695970D+04 6.008669840D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 -5.895716800D+05 9.922961360D+03-5.536661780D+01 2.012580485D-01-2.187035055D-04 1.298685369D-07-3.230767520D-11 0.000000000D+00-1.058727299D+05 3.424847790D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 8.823764680D+06-3.951161930D+04 7.240482700D+01-9.280089250D-03 1.827404459D-06 -1.902539683D-10 8.143039940D-15 0.000000000D+00 1.750614467D+05-4.493103470D+02 C5H10O2 1-Hydroperoxy-4-penten C5H9OOH HF298=-23.599 +/-2 kcal REF=Burcat G3B3 3 T11/10 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -98738.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 1.521787788D+02 5.287288490D+01-1.501800548D+00 1.638972011D-01-9.637609390D-04 3.159887889D-06-3.801791760D-09 0.000000000D+00-1.495641327D+04 2.972872864D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 -4.908849230D+05 8.784487700D+03-5.363929510D+01 2.160266709D-01-2.566423955D-04 1.636886844D-07-4.285053100D-11 0.000000000D+00-5.521729770D+04 3.254078550D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 7.856313100D+06-3.426944950D+04 6.549915220D+01-4.915570120D-03 7.687179880D-07 -6.468734090D-11 2.260222434D-15 0.000000000D+00 1.884327159D+05-4.003437780D+02 C5H11N Piperidine cy HF298=-4.638=/-2. kcal REF=Burcat G3B3 3 T05/10 C 5.00H 11.00N 1.00 0.00 0.00 0 85.1475800 -19405.392 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 -3.379240100D+03 2.292310418D+02-2.412820502D+00 9.539293930D-02-4.961432440D-04 1.699402982D-06-1.981381552D-09 0.000000000D+00-5.214629680D+03 3.447211320D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 -6.219275670D+05 1.118416148D+04-7.263072350D+01 2.548789690D-01-2.951253452D-04 1.836890017D-07-4.716347540D-11 0.000000000D+00-5.554976160D+04 4.209022990D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 8.738489560D+06-3.967558290D+04 7.085911450D+01-6.826973570D-03 1.229718951D-06 -1.188758882D-10 4.769850810D-15 0.000000000D+00 2.302337555D+05-4.534642810D+02 C5H11OH 1-pentanol C5H11OH HF298=-71.053+/-2 kcal REF=Elke Goos G3B3 3 T06/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -297285.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 -5.182097450D+03 4.857655980D+02-1.208989674D+01 2.983518339D-01-1.924123335D-03 6.341662330D-06-7.900666050D-09 0.000000000D+00-4.003097220D+04 7.506481840D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 -6.755541400D+05 1.174439145D+04-6.984477050D+01 2.446716312D-01-2.811112963D-04 1.751299196D-07-4.512614920D-11 0.000000000D+00-9.282753350D+04 4.201596180D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 1.054647822D+07-4.419900620D+04 7.551085810D+01-8.449370030D-03 1.518612003D-06 -1.451340127D-10 5.734048100D-15 0.000000000D+00 2.266250886D+05-4.753057800D+02 C5H12O 2-Pentanol C5H11OH HF298=-75.690+/-2 kcal Burcat G3B3 3 T07/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -316686.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 -3.174566710D+03 2.178276679D+02-2.700833042D+00 1.290262680D-01-5.127898940D-04 1.222214525D-06-9.366340180D-10 0.000000000D+00-4.170627140D+04 3.783411370D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 -5.153939360D+05 8.828532780D+03-5.241824100D+01 2.074923001D-01-2.401587905D-04 1.516654850D-07-3.956627890D-11 0.000000000D+00-8.187166470D+04 3.192536450D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 9.597481990D+06-3.989896260D+04 7.073584540D+01-6.016598050D-03 9.964166090D-07 -8.997611080D-11 3.406129180D-15 0.000000000D+00 1.980790466D+05-4.415116760D+02 C5H12O 3-Pentanol C5H11OH HF298=-75.640+/-2 kcal Burcat G3B3 3 T07/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -316477.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 -3.040933701D+03 2.391085024D+02-3.657620420D+00 1.430689249D-01-6.152914480D-04 1.592772814D-06-1.460537628D-09 0.000000000D+00-4.172367480D+04 4.089786050D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 -5.124122670D+05 8.777174060D+03-5.216864310D+01 2.070077531D-01-2.396794508D-04 1.514104813D-07-3.951803570D-11 0.000000000D+00-8.160051680D+04 3.172230600D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 1.013120051D+07-4.164092840D+04 7.288739440D+01-7.213356690D-03 1.266563255D-06 -1.186009480D-10 4.594358120D-15 0.000000000D+00 2.090359333D+05-4.573526000D+02 C5H12O 3-methyl butan 1-ol CH3-CH(CH3)-CH2-CH2OH HF298=-71.325+/-8. Elke Goos 3 T06/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -298423.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 -8.948936870D+03 7.400409060D+02-1.889626904D+01 3.477645770D-01-2.000378533D-03 6.084296900D-06-7.141822990D-09 0.000000000D+00-4.096176540D+04 1.015345812D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 -6.016292600D+05 1.035421373D+04-6.204315540D+01 2.308052711D-01-2.693833440D-04 1.704629113D-07-4.447559010D-11 0.000000000D+00-8.660022630D+04 3.725060810D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 1.009526237D+07-4.199173040D+04 7.312255370D+01-7.263042000D-03 1.269296431D-06 -1.182159544D-10 4.552851600D-15 0.000000000D+00 2.130897910D+05-4.597007250D+02 C5H12O MTBE Methyl tert.Butyl Ether (CH3)C-O-CH3 HF298=-68.899+/-2 Kcal Burcat 3 T11/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -288273.416 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 -1.029730660D+04 8.099086460D+02-2.076983357D+01 3.483017610D-01-1.805278829D-03 5.142230960D-06-5.759195260D-09 0.000000000D+00-4.011398550D+04 1.064290096D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 -3.882364040D+05 6.581421920D+03-3.865842020D+01 1.740661659D-01-1.977758324D-04 1.253433136D-07-3.319646950D-11 0.000000000D+00-6.816694430D+04 2.391267731D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 9.375363160D+06-4.005804020D+04 7.273667520D+01-7.305416130D-03 1.351923654D-06 -1.340734572D-10 5.510517460D-15 0.000000000D+00 2.014143737D+05-4.567879430D+02 C5H12O2 n-Pentyl Peroxyde C5H11OOH HF298=-53.520+/-2 kcal Burcat G3B3 3 T03/10 C 5.00H 12.00O 2.00 0.00 0.00 0 104.1475800 -223927.680 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 -1.005758790D+03 1.996591781D+02-5.241316380D+00 2.363107842D-01-1.551922569D-03 5.270079450D-06-6.655949900D-09 0.000000000D+00-3.060272429D+04 4.533808190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 -7.044420050D+05 1.228943385D+04-7.332866160D+01 2.637340184D-01-3.071568339D-04 1.924591661D-07-4.965987640D-11 0.000000000D+00-8.681749400D+04 4.382602090D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 9.416260110D+06-4.097084540D+04 7.449831250D+01-6.240848630D-03 1.017615043D-06 -9.112420380D-11 3.434767540D-15 0.000000000D+00 2.138527366D+05-4.634370350D+02 C6 linear biradical Singlete Burcat G3B3 calc HF0=290.65 kcal Martin 2009 3 T04/09 C 6.00 0.00 0.00 0.00 0.00 0 72.0642000 1227308.458 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 2.381822861D+03-1.521022682D+02 6.093097580D+00 6.532809390D-03 9.133369850D-05 -2.685728666D-07 1.736715751D-10 0.000000000D+00 1.460158715D+05-4.511757230D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 9.956182040D+04-1.881367668D+03 1.652787333D+01-9.504073540D-03 2.298982629D-05 -1.962493016D-08 5.921131900D-12 0.000000000D+00 1.539911581D+05-6.325259480D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 6.902213820D+05-5.183626240D+03 2.016969734D+01-1.424097920D-03 3.093472936D-07 -3.514071220D-11 1.620816735D-15 0.000000000D+00 1.735578144D+05-9.320614080D+01 C6 linear biradical Triplete Van Orden Saykally Chem Rev 98(1998),2313 3 T04/09 C 6.00 0.00 0.00 0.00 0.00 0 72.0642000 1283971.076 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 4.716804200D+02-5.199073890D+01 4.808697530D+00 1.229477534D-02 9.096825360D-05 -3.112670010D-07 2.350966780D-10 0.000000000D+00 1.524383810D+05 3.141960214D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 9.405027260D+04-1.833715343D+03 1.641282699D+01-9.173991550D-03 2.348849687D-05 -2.079202029D-08 6.454529920D-12 0.000000000D+00 1.605333550D+05-6.111908560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 5.351383050D+05-4.708169100D+03 1.990100503D+01-1.340110776D-03 2.944993613D-07 -3.375362760D-11 1.567696036D-15 0.000000000D+00 1.772577060D+05-8.941153930D+01 C6Cl6 Hexachlorobenzen HF298=-10.164+/-2 kcal Elke Goos DLR G3B3ioniz calc 3 T 1/08 C 6.00CL 6.00 0.00 0.00 0.00 0 284.7804000 -42526.176 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 -1.088923024D+04 8.265376920D+02-2.054003685D+01 3.802966600D-01-1.878968076D-03 5.367951330D-06-6.416000580D-09 0.000000000D+00-1.164423355D+04 1.078201769D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 -4.022180050D+04 2.383647101D+02 4.710990190D+00 7.609303990D-02-9.070126240D-05 5.399865220D-08-1.298494528D-11 0.000000000D+00-1.069362572D+04 7.409421760D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 -7.762483180D+05-3.839684460D+03 3.684085600D+01-1.133493810D-03 2.506601578D-07 -2.881160595D-11 1.339536622D-15 0.000000000D+00 3.816215950D+03-1.724687350D+02 C6F6 Hexafluorobenzene HF298=-231.506+/-2 kcal REF=Burcat G3B3 3 T11/10 C 6.00F 6.00 0.00 0.00 0.00 0 186.0546192 -968621.104 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 -4.750756700D+03 4.158663180D+02-1.025357419D+01 2.086449402D-01-7.159404070D-04 1.562597762D-06-1.566842007D-09 0.000000000D+00-1.211322245D+05 6.489963800D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 -9.330741490D+04 8.703964010D+02 1.893769942D-01 7.765816150D-02-8.190202040D-05 4.278133260D-08-8.925395840D-12 0.000000000D+00-1.246346562D+05 2.768152576D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 -4.635510680D+05-5.985739550D+03 3.847138920D+01-1.800811395D-03 4.015737670D-07 -4.649202410D-11 2.174824239D-15 0.000000000D+00-9.471000570D+04-1.934512793D+02 C6H HF298=1000.+/-25.kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 3 T11/07 C 6.00H 1.00 0.00 0.00 0.00 0 73.0721400 1000000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 2.373969798D+03-2.174057733D+02 1.022295632D+01-8.409312140D-02 8.928328120D-04 -3.150266952D-06 4.015203390D-09 0.000000000D+00 1.186646536D+05-1.689431017D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 2.063078218D+05-3.741980510D+03 2.690104598D+01-2.744922346D-02 4.173999380D-05 -2.855085714D-08 7.479704790D-12 0.000000000D+00 1.351675313D+05-1.213622328D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 1.782304257D+06-8.267243940D+03 2.446424618D+01-1.693605928D-03 3.327101240D-07 -3.493354840D-11 1.514127731D-15 0.000000000D+00 1.657310162D+05-1.209544172D+02 C6HCl5 pentachlorobenzen Burcat G3B3 HF298=-7.550 kcal 3 T 4/07 C 6.00H 1.00CL 5.00 0.00 0.00 0 250.3356400 -31589.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 -4.488776520D+03 3.953573490D+02-9.691070280D+00 2.397203811D-01-1.113312129D-03 3.246129940D-06-4.008367520D-09 0.000000000D+00-8.538055450D+03 6.508672330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 -6.741644410D+04 9.336353580D+02-1.885719346D+00 8.909168990D-02-1.067079550D-04 6.491235520D-08-1.601584653D-11 0.000000000D+00-1.192045914D+04 4.251625210D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 1.404518186D+05-6.943954700D+03 3.829763040D+01-1.504383868D-03 3.018105351D-07 -3.222660380D-11 1.415617151D-15 0.000000000D+00 2.518133172D+04-1.880990807D+02 C6H2Cl3O 2,4,6-TRICHLOROPHENOXY RADICAL Janoschek G3MP2B3 J. Mol. Struct. 2003 3 T 6/03 C 6.00H 2.00O 1.00CL 3.00 0.00 0 196.4375800 -27480.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 -8.869752500D+02 9.386464570D+01-5.773342700D-01 9.873933610D-02-2.463352265D-04 4.748714030D-07-3.587548460D-10 0.000000000D+00-6.648665670D+03 2.957340691D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 -1.215346188D+05 2.177239112D+03-1.258017318D+01 1.126768903D-01-1.364613400D-04 8.487070130D-08-2.144423622D-11 0.000000000D+00-1.632705094D+04 9.799712260D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 9.845652140D+05-1.009061105D+04 3.979235270D+01-1.890354515D-03 3.560494600D-07 -3.595965040D-11 1.504725707D-15 0.000000000D+00 4.576517260D+04-2.063949344D+02 C6H2OCl3 2,4,6 TRICHLOROPHENOL-3-yl RADICAL Janoschek G3MP2B3 calc 3 T 6/03 C 6.00H 2.00O 1.00CL 3.00 0.00 0 196.4375800 101510.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 -1.991599677D+03 1.559682117D+02-1.103521470D+00 6.275623740D-02 2.073027723D-04 -1.352279540D-06 2.169476982D-09 0.000000000D+00 8.683371330D+03 3.590110490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 -4.474519760D+04 5.506621220D+02-2.159753371D+00 8.669713110D-02-1.045239352D-04 6.438833320D-08-1.605496873D-11 0.000000000D+00 6.515563030D+03 4.148119350D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 1.017305248D+06-9.241016630D+03 3.825180810D+01-1.389815894D-03 2.349947434D-07 -2.135859248D-11 8.067047810D-16 0.000000000D+00 5.681967070D+04-1.937692019D+02 C6H2Cl3O3 2,4,6, trichloro-BiCyclo-2,5-hexadiene-1,4-peroxy 1 phenoxy Janoschek 3 T07/03 C 6.00H 2.00CL 3.00O 3.00 0.00 0 228.4363800 131420.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 1.345095449D+03-4.131437670D+01 2.739757401D+00 5.316537980D-02 1.867646851D-04 -9.057597360D-07 1.325677004D-09 0.000000000D+00 1.239714006D+04 1.725943258D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 8.847047620D+04-7.867045200D+02 3.452541140D-02 1.126318948D-01-1.517555223D-04 1.026182335D-07-2.774191834D-11 0.000000000D+00 1.671978478D+04 2.168418755D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 4.591913290D+05-8.945917230D+03 4.479194560D+01-1.442838869D-03 2.485477154D-07 -2.281320112D-11 8.636858980D-16 0.000000000D+00 5.517597890D+04-2.301122849D+02 C6H2Cl3O3 2,4,6, trichloro-BiCyclo-2-hexene-1-one-5-yl-4,6peroxy Janoschek 3 T07/03 C 6.00H 2.00CL 3.00O 3.00 0.00 0 228.4363800 28950.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 -5.226054620D+03 3.954545630D+02-8.457173490D+00 1.953618615D-01-6.684718630D-04 1.455261990D-06-1.147425473D-09 0.000000000D+00-1.362358588D+03 6.250038210D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 -2.946392520D+04 1.146779633D+03-1.028946930D+01 1.352500184D-01-1.782014123D-04 1.187824735D-07-3.179800380D-11 0.000000000D+00-4.739806800D+03 8.099677280D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 5.073400670D+05-9.466321780D+03 4.514078520D+01-1.571321801D-03 2.751591244D-07 -2.571126213D-11 9.925214480D-16 0.000000000D+00 4.594017660D+04-2.330105262D+02 1,2,3,4-C6H2Cl4 1,2,3,4-tetrachlorobenzen. Burcat G3B3 HF298=-3.124 kcal 3 T 4/07 C 6.00H 2.00CL 4.00 0.00 0.00 0 215.8908800 -13070.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 -3.099474262D+03 2.710772495D+02-5.370620710D+00 1.619280665D-01-6.585142190D-04 1.887192465D-06-2.330087634D-09 0.000000000D+00-5.545414510D+03 4.834730120D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 -1.029675109D+05 1.766379969D+03-9.441281110D+00 1.048767776D-01-1.266854506D-04 7.863638650D-08-1.983551530D-11 0.000000000D+00-1.285482896D+04 8.081551280D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 1.023313505D+06-9.995465270D+03 3.974349070D+01-1.876649004D-03 3.539350120D-07 -3.579519890D-11 1.499892422D-15 0.000000000D+00 4.706552260D+04-2.056410184D+02 1,2,3,5-C6H2Cl4 1,2,3,5-tetrachlorobenzen Burcat G3B3 HF298=-4.413 kcal 3 T 6/07 C 6.00H 2.00CL 4.00 0.00 0.00 0 215.8908800 -18463.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 1.634931539D+03-1.717746976D+01 7.240739000D-01 1.015722631D-01-3.310720110D-04 9.507638510D-07-1.224334071D-09 0.000000000D+00-5.230343260D+03 2.241579283D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 -1.022905074D+05 1.773362979D+03-9.408257790D+00 1.048467514D-01-1.267799950D-04 7.877272420D-08-1.988648576D-11 0.000000000D+00-1.354891234D+04 8.085652870D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 1.030946455D+06-9.974757130D+03 3.969639200D+01-1.850385701D-03 3.470846350D-07 -3.492779200D-11 1.456961291D-15 0.000000000D+00 4.633001340D+04-2.050970479D+02 o-C6H3 1,2-Benzyne-3-yl Radical Burcat G3B3 calc HF298=174.214 kcal 3 A02/05 C 6.00H 3.00 0.00 0.00 0.00 0 75.0880200 728911.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 2.255188640D+03-2.076355841D+02 1.135550949D+01-1.248641059D-01 1.007539583D-03 -3.233595140D-06 4.121903720D-09 0.000000000D+00 8.658543860D+04-1.720333761D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 -1.638682980D+05 3.311644510D+03-2.393945296D+01 1.138683684D-01-1.382459723D-04 8.735113300D-08-2.246734194D-11 0.000000000D+00 7.138519080D+04 1.532915397D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 2.039571436D+06-1.229599523D+04 3.171025900D+01-2.075422890D-03 3.701029540D-07 -3.541112950D-11 1.406111847D-15 0.000000000D+00 1.548720980D+05-1.754815572D+02 1,2,3,C6H3Cl3 1,2,3-trichlorobenzen. Burcat G3B3 HF298=1.604 kcal 3 T 4/07 C 6.00H 3.00CL 3.00 0.00 0.00 0 181.4461200 6711.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 8.290018270D+02 1.639981840D+01 1.128482375D+00 6.970124680D-02-1.599655765D-04 4.700118460D-07-6.274661590D-10 0.000000000D+00-1.939944217D+03 2.159321679D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 -1.414985437D+05 2.686647455D+03-1.757409221D+01 1.222536097D-01-1.489140415D-04 9.396459390D-08-2.411048616D-11 0.000000000D+00-1.402760033D+04 1.222874835D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 1.896009511D+06-1.303299577D+04 4.117845800D+01-2.243893308D-03 4.047752790D-07 -3.919683120D-11 1.575591318D-15 0.000000000D+00 6.899915390D+04-2.231169686D+02 1,3,5-C6H3Cl3 1,3,5-trichlorobenzen Burcat G3B3 HF298=-1.031 kcal 3 T 1/06 C 6.00H 3.00CL 3.00 0.00 0.00 0 181.4461200 -4313.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 6.030544700D+03-3.133744018D+02 8.233126870D+00-3.610776800D-03 2.709431806D-04 -8.817152070D-07 1.107749595D-09 0.000000000D+00-2.175430063D+03-9.475641880D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 -1.579629951D+05 2.933760561D+03-1.861849626D+01 1.243975331D-01-1.513293898D-04 9.534840670D-08-2.442619535D-11 0.000000000D+00-1.658189691D+04 1.276696916D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 1.917431815D+06-1.303663306D+04 4.111079690D+01-2.200826891D-03 3.930770320D-07 -3.769037820D-11 1.500441257D-15 0.000000000D+00 6.776978510D+04-2.234327765D+02 C6H3OCl3 2,4,6-TRICHLOROPHENOL IR-NIST + Janoschek G3MP2B3 calc 3 T 6/03 C 6.00H 3.00O 1.00CL 3.00 0.00 0 197.4455200 -189070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 -2.491872482D+03 1.869095116D+02-1.688256093D+00 6.358413620D-02 2.386370369D-04 -1.622269095D-06 2.761047311D-09 0.000000000D+00-2.632158489D+04 3.746888240D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 -1.545485461D+05 2.398119266D+03-1.350917090D+01 1.155295131D-01-1.368663535D-04 8.377632710D-08-2.084035729D-11 0.000000000D+00-3.697531890D+04 1.029394740D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 1.895303149D+06-1.278050197D+04 4.263790790D+01-1.651880843D-03 2.522717471D-07 -2.022333569D-11 6.525371510D-16 0.000000000D+00 4.344307920D+04-2.277204891D+02 C6H2Cl3OOH 2-Hydroxy-2,4,6,trichloro-3,5-cyclohexadiene 1-one Janoschek G3MP2B3 3 T 7/03 C 6.00H 3.00CL 3.00O 2.00 0.00 0 213.4449200 -277250.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 -4.060134540D+03 2.892367144D+02-4.643198420D+00 1.203325483D-01-1.410193194D-04 -2.119719192D-07 7.512088550D-10 0.000000000D+00-3.764869030D+04 4.876713180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 -2.581287994D+04 5.385987140D+02-4.011368220D+00 1.060314381D-01-1.310800807D-04 8.356778750D-08-2.159534718D-11 0.000000000D+00-3.901425790D+04 4.857684860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 1.835429203D+06-1.297234920D+04 4.623477280D+01-1.977641663D-03 3.340829140D-07 -3.020999392D-11 1.131071369D-15 0.000000000D+00 3.271118740D+04-2.463226468D+02 o-C6H3I 1,2-Benzyne-3-Iodo Burcat B3LYP/6-311G* HF298=127.8 kcal Wang 3 A08/05 C 6.00H 3.00I 1.00 0.00 0.00 0 201.9924900 534715.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 2.631400517D+03-1.409341457D+02 6.153104870D+00-9.549205940D-03 2.259341401D-04 -6.475226980D-07 7.697593400D-10 0.000000000D+00 6.263913580D+04 2.440194890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 -1.217399193D+05 2.561926812D+03-1.784798592D+01 1.068580670D-01-1.307895865D-04 8.374708720D-08-2.186241706D-11 0.000000000D+00 5.087815590D+04 1.237848702D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 2.167924481D+06-1.284935417D+04 3.507194750D+01-2.204550395D-03 3.960073200D-07 -3.814766290D-11 1.524404866D-15 0.000000000D+00 1.340815423D+05-1.901072814D+02 1,2-C6H4 o-Benzyne Burcat G3B3 calc HF298=110.2 kcal HF298=115. kcal 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 461135.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 -8.553660800D+01-4.459922670D+01 6.952577940D+00-6.722901090D-02 6.304602250D-04 -2.039130609D-06 2.708919291D-09 0.000000000D+00 5.383182350D+04-9.417340960D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 -1.582601802D+05 3.495058470D+03-2.678828058D+01 1.262093085D-01-1.552988540D-04 1.003968734D-07-2.644599092D-11 0.000000000D+00 3.858073570D+04 1.659654052D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 3.042561354D+06-1.603660253D+04 3.659180460D+01-2.599588679D-03 4.521517280D-07 -4.209500090D-11 1.623419669D-15 0.000000000D+00 1.456290723D+05-2.119788160D+02 1,3-C6H4 m-Benzyne Burcat G3B3 calc HF298=125.16 kcal; 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 523690.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 -5.962720340D+02 2.797758598D+01 3.886415400D+00-1.167419326D-02 1.662098723D-04 -2.359088336D-07 1.022839341D-10 0.000000000D+00 6.113950960D+04 1.007977832D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 -1.005243716D+05 2.758698647D+03-2.381474835D+01 1.227113983D-01-1.543757437D-04 1.014679076D-07-2.705773598D-11 0.000000000D+00 4.975238540D+04 1.479404987D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 2.871198347D+06-1.532729404D+04 3.606217420D+01-2.386081849D-03 4.044516660D-07 -3.656003320D-11 1.363895828D-15 0.000000000D+00 1.487004355D+05-2.074973304D+02 1,4-C6H4 p-Benzyne Burcat G3B3 calc HF298=137.25 kcal 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 574254.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 1.697563689D+03-1.359925869D+02 8.516286520D+00-7.716810470D-02 6.453008840D-04 -1.812958141D-06 2.063664871D-09 0.000000000D+00 6.765728980D+04-8.716114740D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 -6.355648550D+04 2.026123897D+03-1.917516912D+01 1.139102324D-01-1.456433826D-04 9.675797660D-08-2.596090463D-11 0.000000000D+00 5.907119890D+04 1.213434043D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 2.790790247D+06-1.455046813D+04 3.540500760D+01-2.106384760D-03 3.404144250D-07 -2.904984787D-11 1.010391194D-15 0.000000000D+00 1.502038266D+05-2.020359363D+02 1,5-C6H4 1,5-Hexadiyne-3-ene trans Burcat G3B3 calc HF298=125.025 kcal 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 523104.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 9.002184010D+03-6.242173290D+02 1.976721262D+01-1.781858151D-01 1.289390285D-03 -3.794444380D-06 4.320485500D-09 0.000000000D+00 6.260803930D+04-5.567455380D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 1.178727034D+05-1.546770011D+03 7.906751040D+00 3.969530050D-02-4.873543210D-05 3.414862790D-08-9.812308930D-12 0.000000000D+00 6.836887590D+04-2.137711717D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 3.923945220D+06-1.635323760D+04 3.613719460D+01-2.261784485D-03 3.564901130D-07 -2.955934850D-11 9.926730940D-16 0.000000000D+00 1.574204144D+05-2.029390164D+02 1,5-C6H4 1,5 Hexadiyne-3-ene cis Burcat G3B3 calc HF298=125.291 kcal 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 524217.544 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 2.876882115D+03-1.794563775D+02 7.992367380D+00-3.760668750D-02 3.996716310D-04 -9.618184040D-07 7.570714680D-10 0.000000000D+00 6.138189830D+04-7.477818120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 1.597343220D+05-2.102271959D+03 1.005280808D+01 3.592659400D-02-4.545602050D-05 3.286039300D-08-9.665665450D-12 0.000000000D+00 7.130932570D+04-3.419793200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 3.893745370D+06-1.627533278D+04 3.606463850D+01-2.228091237D-03 3.481982620D-07 -2.852835379D-11 9.417968510D-16 0.000000000D+00 1.570337206D+05-2.023884483D+02 1,2,3,4,5-C6H4 Hexa-Pentaene H2C=C=C=C=C=CH2 Burcat G3B3 calc HF298=135.818 kcal 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 568262.512 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 6.479585690D+02-5.311225580D+01 4.721125640D+00 1.836610308D-02 1.887637503D-05 1.400110423D-07-4.447156080D-10 0.000000000D+00 6.619094090D+04 3.513642240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 7.378373270D+04-8.271023420D+02 4.827160750D+00 4.192678500D-02-4.599308060D-05 3.000914383D-08-8.354356950D-12 0.000000000D+00 7.035410310D+04-3.299872030D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 3.995758370D+06-1.742271231D+04 3.759585500D+01-2.996036633D-03 5.395204150D-07 -5.214311760D-11 2.091830619D-15 0.000000000D+00 1.689403716D+05-2.147047773D+02 C6H4 1,2,3-Hexatriene-5-yne H2C=C=C=C-CCH Burcat G3B3 calc HF298=133.773 kcal 3 A03/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 559706.232 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 -5.797433990D+02 5.047626650D+01 2.236054295D+00 3.061101255D-02 3.869162170D-05 -9.965187960D-08-6.880149980D-12 0.000000000D+00 6.485984450D+04 1.658089671D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 1.028939981D+05-1.325077373D+03 7.034806180D+00 4.002818030D-02-4.748166150D-05 3.281663780D-08-9.428641990D-12 0.000000000D+00 7.169421030D+04-1.494095804D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 3.949219980D+06-1.680736702D+04 3.680440010D+01-2.602180443D-03 4.416292400D-07 -4.006832460D-11 1.503790067D-15 0.000000000D+00 1.643877079D+05-2.068777400D+02 o-C6H4ClO Radical ortho-Chlorophenoxy Radical Burcat G3B3 HF298=7.862 kcal 3 T 9/07 C 6.00H 4.00CL 1.00O 1.00 0.00 0 127.5480600 32894.608 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 1.134421063D+03-5.526687580D+01 4.519282720D+00 2.846399398D-03 1.920141038D-04 -4.969448880D-07 5.295270650D-10 0.000000000D+00 1.841073044D+03 9.509454420D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 -1.880410899D+05 3.829631630D+03-2.781120660D+01 1.450478099D-01-1.778220260D-04 1.134102914D-07-2.940654985D-11 0.000000000D+00-1.528830072D+04 1.754188462D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 2.710726656D+06-1.609915651D+04 4.266735970D+01-2.640290133D-03 4.631109230D-07 -4.353888920D-11 1.697523445D-15 0.000000000D+00 9.169257140D+04-2.408978334D+02 C6H4ClO Radical 6 chloro-1-one-2-yl-cyclohexa-2-4-diene R. Janoschek 3 T06/03 C 6.00H 4.00CL 1.00O 1.00 0.00 0 127.5480600 225910.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 2.144610719D+03-1.280610372D+02 7.013310820D+00-1.602506356D-02 2.835742643D-04 -7.571790550D-07 8.598977910D-10 0.000000000D+00 2.512166917D+04 3.548423680D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 -1.357292823D+05 3.043039626D+03-2.249346756D+01 1.308300344D-01-1.596490700D-04 1.021373031D-07-2.666139220D-11 0.000000000D+00 1.148999784D+04 1.480604007D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 2.863130272D+06-1.648975979D+04 4.305566100D+01-2.816503706D-03 5.047704780D-07 -4.851429290D-11 1.934352964D-15 0.000000000D+00 1.175199716D+05-2.418045822D+02 C6H4Cl2 o-Dichlorobenzene HF298=28.46 kJ Burcat G3B3 Calc 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 28463.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 1.881017069D+03-9.582011300D+01 5.113785610D+00 5.729623250D-04 2.305303817D-04 -7.139426440D-07 9.082774620D-10 0.000000000D+00 1.378735044D+03 6.514948050D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 -1.829500754D+05 3.671432690D+03-2.606839353D+01 1.404953897D-01-1.722306367D-04 1.100096596D-07-2.857924615D-11 0.000000000D+00-1.526312680D+04 1.665021761D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 2.763160547D+06-1.607558111D+04 4.263267560D+01-2.622206379D-03 4.584980280D-07 -4.296027500D-11 1.669015579D-15 0.000000000D+00 9.118217860D+04-2.400299489D+02 C6H4Cl2 m-Dichlorobenzene HF298=22.656 kJ Burcat G3B3 calc 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 22656.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 2.148924732D+03-9.568604870D+01 4.582495400D+00 9.843147530D-03 1.796011126D-04 -6.058449640D-07 8.513302420D-10 0.000000000D+00 6.918692920D+02 7.679502530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 -1.850482919D+05 3.708867880D+03-2.624038039D+01 1.412575848D-01-1.736647684D-04 1.111808985D-07-2.893385149D-11 0.000000000D+00-1.615399562D+04 1.668941519D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 2.761460051D+06-1.600363784D+04 4.252889640D+01-2.568665253D-03 4.449284350D-07 -4.126507330D-11 1.585708939D-15 0.000000000D+00 9.008741430D+04-2.397748377D+02 C6H4Cl2 p-Dichlorobenzene HF298=23.1 kJ Burcat G3B3 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 23104.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 -4.555680080D+03 2.895167658D+02-3.078481049D+00 8.291881870D-02-1.928713971D-04 3.799486980D-07-2.192458526D-10 0.000000000D+00-5.897853240D+02 4.005855730D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 -1.872055829D+05 3.712375700D+03-2.613841674D+01 1.406781784D-01-1.725574289D-04 1.102616673D-07-2.864949833D-11 0.000000000D+00-1.614012176D+04 1.657533615D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 2.770898000D+06-1.604292919D+04 4.257087670D+01-2.588823104D-03 4.499165800D-07 -4.188328950D-11 1.616039224D-15 0.000000000D+00 9.038355040D+04-2.407814758D+02 2,4-C6H4Cl2O cis(Z) 2,4-Dichlorophenol Burcat G3B3 HF298=-37.765 kcal 3 T 1/06 C 6.00H 4.00CL 2.00O 1.00 0.00 0 163.0007600 -158008.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 -1.026751152D+03 6.236090960D+01 2.814454603D+00-1.032784291D-02 5.735754270D-04 -2.237531913D-06 3.100233947D-09 0.000000000D+00-2.183512406D+04 1.923509758D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 -1.607541573D+05 2.985400886D+03-2.172741999D+01 1.394516337D-01-1.713736586D-04 1.082892069D-07-2.766667341D-11 0.000000000D+00-3.495978110D+04 1.418230689D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 2.255807529D+06-1.434853017D+04 4.354665050D+01-1.932807638D-03 3.002943198D-07 -2.448415010D-11 8.048149930D-16 0.000000000D+00 5.693376070D+04-2.404647274D+02 2,4-C6H4Cl2O trans(E) 2,4-Dichlorophenol Burcat G3B3 HF298=-34.751 kcal 3 T 1/06 C 6.00H 4.00CL 2.00O 1.00 0.00 0 163.0007600 -145398.184 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 -5.868108490D+03 4.069977570D+02-6.576669280D+00 1.090170191D-01-1.190468435D-04 -2.706299954D-07 8.406686320D-10 0.000000000D+00-2.151120596D+04 5.672364820D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 -1.415969917D+05 2.398785830D+03-1.563754673D+01 1.184603372D-01-1.410206819D-04 8.761961410D-08-2.217373632D-11 0.000000000D+00-3.114914761D+04 1.109339997D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 2.850255382D+06-1.593578009D+04 4.453386200D+01-2.284267996D-03 3.722831780D-07 -3.233392980D-11 1.156465970D-15 0.000000000D+00 6.904131330D+04-2.478322910D+02 o-C6H4I 1,2-Iodobenzene Radical Wang CCSD(T) HF298=102.1 kcal 3 A08/05 C 6.00H 4.00I 1.00 0.00 0.00 0 203.0004300 427186.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 2.356822074D+03-9.902082460D+01 4.172078610D+00 3.097858697D-02-1.424311151D-04 7.852461580D-07-1.218340024D-09 0.000000000D+00 4.960880270D+04 1.013112997D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 -1.942475766D+05 4.070618080D+03-2.907256703D+01 1.415206477D-01-1.755267119D-04 1.134019412D-07-2.976093100D-11 0.000000000D+00 3.125272197D+04 1.845321056D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 2.704565387D+06-1.542145060D+04 3.925305270D+01-2.491184021D-03 4.327009860D-07 -4.054989460D-11 1.614904728D-15 0.000000000D+00 1.362332474D+05-2.190815645D+02 o-C6H4I2 1,2-Diiodobenzene Burcat MOPAC PM3 calc HF298=252+/-5.9 kJ Cox Pilcher 3 A08/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 248950.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 -3.969034050D+02 5.274548090D+01 5.846409970D-01 9.761804240D-02-5.138039010D-04 1.862208201D-06-2.591005990D-09 0.000000000D+00 2.719500096D+04 2.572790125D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 -6.177364020D+04 1.194264590D+03-4.872137120D+00 6.485615180D-02-5.364060310D-05 2.356386957D-08-4.379834660D-12 0.000000000D+00 2.192939172D+04 6.079754310D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 3.554426670D+06-1.965641220D+04 4.633201720D+01-4.361688050D-03 8.822379780D-07 -9.483317710D-11 4.188827750D-15 0.000000000D+00 1.398453210D+05-2.632041533D+02 m-C6H4I2 1,3-Diiodobenzene Burcat MOPAC PM3 calc HF298=243.5 kJ NIST 94. 3 A08/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 243508.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 -3.846147930D+02 6.629796030D+01-2.881494221D-01 1.103253455D-01-5.751228190D-04 1.968938742D-06-2.521181503D-09 0.000000000D+00 2.646504725D+04 2.838407313D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 -2.146056948D+05 4.220566260D+03-2.754065510D+01 1.443329802D-01-1.779681428D-04 1.142905657D-07-2.982988136D-11 0.000000000D+00 7.676992050D+03 1.800746426D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 2.738901276D+06-1.571760536D+04 4.240829730D+01-2.540652080D-03 4.413434100D-07 -4.103821410D-11 1.580718044D-15 0.000000000D+00 1.149931529D+05-2.332554626D+02 p-C6H4I2 1,4-Diiodobenzene Burcat MOPAC PM3 calc HF298=243.5 kJ NIST 94 3 A02/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 242700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 -4.594013370D+02 4.374104190D+01 1.721865598D+00 7.259764600D-02-2.774123494D-04 8.343576900D-07-8.951162650D-10 0.000000000D+00 2.642690516D+04 1.941783134D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 -1.765950300D+05 3.396985580D+03-2.045707746D+01 1.148559137D-01-1.264136793D-04 7.458462080D-08-1.843170223D-11 0.000000000D+00 1.121543480D+04 1.416971986D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 2.361305920D+06-1.641027810D+04 4.446443290D+01-3.739758320D-03 7.612640750D-07 -8.213611480D-11 3.635553260D-15 0.000000000D+00 1.175413656D+05-2.500147358D+02 C6H4N4O2 4-Nitrophenyl azide O2N-C6H4-N3 Finch et al Thermochim Acta 298,(1997) 3 A12/04 C 6.00H 4.00N 4.00O 2.00 0.00 0 164.1217200 389700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 -1.892369502D+03 2.534102470D+01 5.216290420D+00 1.516709242D-02 3.093965647D-04 -1.139712401D-06 1.557446409D-09 0.000000000D+00 4.328556190D+04 9.648715920D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 -1.351462847D+05 2.799992892D+03-1.911395041D+01 1.414643427D-01-1.615750014D-04 9.763268870D-08-2.444031176D-11 0.000000000D+00 3.112063623D+04 1.322587879D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 3.294128130D+06-2.140222002D+04 5.927020420D+01-5.527829130D-03 1.110788370D-06 -1.175601926D-10 5.103212460D-15 0.000000000D+00 1.621646886D+05-3.395660060D+02 C6H4O2 Benzoquinone O=C6H4=O Burcat G3B3 HF298=-29.034+/-2 kcal 3 T11/10 C 6.00H 4.00O 2.00 0.00 0.00 0 108.0947600 -121478.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 -7.504079230D+02 1.163676018D+00 5.306463130D+00-2.865820864D-02 4.666930690D-04 -1.547932806D-06 2.020606151D-09 0.000000000D+00-1.693278385D+04 5.838413220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 -1.319694225D+05 2.795342365D+03-2.064452513D+01 1.197441207D-01-1.387376991D-04 8.515962110D-08-2.152158956D-11 0.000000000D+00-2.907923208D+04 1.345557282D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 3.186944600D+06-1.785111659D+04 4.396406370D+01-3.161285700D-03 5.793982900D-07 -5.703380070D-11 2.330602587D-15 0.000000000D+00 8.426482940D+04-2.544601649D+02 C6H5 phenyl radical HF298=337.3+/-0.6 kJ REF=ATcT B 3 T07/10 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 337300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 3.024955039D+03-2.125875225D+02 9.847118170D+00-7.754027890D-02 4.757553840D-04 -9.789078820D-07 9.101885860D-10 0.000000000D+00 3.961143140D+04-1.352706791D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 -2.144995227D+05 5.042020190D+03-4.048985580D+01 1.711811666D-01-2.167271301D-04 1.429022847D-07-3.820048240D-11 0.000000000D+00 1.723478848D+04 2.382214011D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 3.202979860D+06-1.803790216D+04 4.089337660D+01-3.058045036D-03 5.425375940D-07 -5.146380620D-11 2.020660732D-15 0.000000000D+00 1.414938107D+05-2.416202332D+02 C6H5+ phenyl cation HF298=1143.+/-1.0 kJ REF=ATcT B 3 T07/10 C 6.00H 5.00E -1.00 0.00 0.00 0 77.1033514 1143000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 -1.148818953D+03 4.980448840D+00 6.488808950D+00-7.665615600D-02 8.192616680D-04 -2.915635115D-06 4.106773730D-09 0.000000000D+00 1.355279959D+05 2.008952309D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 -1.852814293D+05 4.005388630D+03-3.095488611D+01 1.459339704D-01-1.844710077D-04 1.217573937D-07-3.253183220D-11 0.000000000D+00 1.181754162D+05 1.872105525D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 3.656455320D+06-1.804371645D+04 4.014944800D+01-2.590637600D-03 4.162370340D-07 -3.525544940D-11 1.214290191D-15 0.000000000D+00 2.397974163D+05-2.355437499D+02 C6H5- phenyl anion HF298=225.8+/-0.5 kJ REF=ATcT B 3 T07/10 C 6.00H 5.00E 1.00 0.00 0.00 0 77.1044486 225800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14172.355 -1.276326624D+03 6.977996580D+01 2.855330722D+00 2.097277740D-03 6.063232840D-05 8.182327180D-08-1.773032268D-10 0.000000000D+00 2.520633903D+04 1.444207718D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14172.355 -1.985708697D+05 4.578106060D+03-3.606861850D+01 1.568634310D-01-1.951882792D-04 1.274225319D-07-3.387703950D-11 0.000000000D+00 5.677559960D+03 2.147331750D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14172.355 3.300233310D+06-1.834230606D+04 4.130080170D+01-3.267142030D-03 5.957806600D-07 -5.815809830D-11 2.351684921D-15 0.000000000D+00 1.300337692D+05-2.446245970D+02 C6H5 FULVENYL RAD 5-methylene-2,4-cyclopentadiene-6-yl Burcat G3B3 calc. 3 A03/05 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 467315.144 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 3.316824940D+02 3.067784772D+01 1.559755915D+00 5.030568540D-02-3.760171460D-04 1.877013617D-06-2.896337136D-09 0.000000000D+00 5.430221740D+04 1.786704158D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 -7.895043780D+04 2.737462944D+03-2.572895694D+01 1.363473241D-01-1.755169258D-04 1.176781474D-07-3.184489360D-11 0.000000000D+00 4.328704950D+04 1.573216340D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 3.604871840D+06-1.778066099D+04 3.987599320D+01-2.461168974D-03 3.844976950D-07 -3.134854600D-11 1.023613387D-15 0.000000000D+00 1.569287298D+05-2.324047186D+02 C6H5Br Bromobenzen HF298=104.9+/-1.3 kJ REF=ATCT B 3 T 7/10 C 6.00H 5.00BR 1.00 0.00 0.00 0 157.0079000 438901.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 -1.793142056D+03 1.661797839D+02-1.757374988D+00 8.422057560D-02-4.024629630D-04 1.422238815D-06-1.788036771D-09 0.000000000D+00 5.020412810D+04 3.336868860D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 -2.478825107D+05 5.060575610D+03-3.637234980D+01 1.631320788D-01-2.013462497D-04 1.299885515D-07-3.412250080D-11 0.000000000D+00 2.825472213D+04 2.211054729D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 3.619625490D+06-1.904352840D+04 4.403063290D+01-2.976862941D-03 5.066786590D-07 -4.605209780D-11 1.729758050D-15 0.000000000D+00 1.596784653D+05-2.564727173D+02 o-C6H5BrO cis(Z) 2-bromophenol Burcat G3B3 HF298=-20.04 kcal V3=5.2 kcal 3 T 1/06 C 6.00H 5.00BR 1.00O 1.00 0.00 0 173.0073000 -83847.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 2.946458721D+02 2.641670517D+00 3.767372000D+00-1.264022737D-02 3.799393780D-04 -1.149813072D-06 1.327177788D-09 0.000000000D+00-1.236598086D+04 1.518632425D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 -2.025430976D+05 4.054916940D+03-3.070513228D+01 1.588163408D-01-1.958704865D-04 1.249731173D-07-3.228286480D-11 0.000000000D+00-3.027245654D+04 1.899277350D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 3.085623982D+06-1.735702258D+04 4.508145340D+01-2.366971768D-03 3.695297330D-07 -3.026347922D-11 9.992572700D-16 0.000000000D+00 8.510995300D+04-2.566951761D+02 o-C6H5BrO trans (E) 2-bromophenol Burcat G3B3 HF298=-16.78 kcal V3=2.01 kcal 3 T 2/06 C 6.00H 5.00BR 1.00O 1.00 0.00 0 173.0073000 -70207.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 -5.446747570D+03 3.996474290D+02-6.758259720D+00 1.175713971D-01-3.460653100D-04 8.028446440D-07-7.765060840D-10 0.000000000D+00-1.211180948D+04 5.748358620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 -1.986585311D+05 3.691355200D+03-2.566376824D+01 1.404121855D-01-1.690904766D-04 1.068041709D-07-2.748294902D-11 0.000000000D+00-2.743554909D+04 1.651432062D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 3.701776100D+06-1.895123233D+04 4.600239450D+01-2.675515665D-03 4.297484880D-07 -3.658584440D-11 1.274209844D-15 0.000000000D+00 9.745862970D+04-2.635313594D+02 C6H5Cl Chlorobenzen Burcat G3B3 HF298=52.29 kJ 3 T 1/06 C 6.00H 5.00CL 1.00 0.00 0.00 0 112.5566000 52287.448 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 -9.282753830D+02 7.222128700D+01 1.915607276D+00 2.057205546D-02 5.536401100D-05 -1.105604747D-07 2.021407818D-10 0.000000000D+00 4.031628110D+03 1.902771832D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 -2.277794482D+05 4.745196840D+03-3.515937420D+01 1.605464730D-01-1.982681030D-04 1.280671632D-07-3.363235510D-11 0.000000000D+00-1.665003660D+04 2.125277023D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 3.613237850D+06-1.907443444D+04 4.405521000D+01-2.987302263D-03 5.091099800D-07 -4.634361260D-11 1.743784952D-15 0.000000000D+00 1.133259538D+05-2.581252362D+02 o-C6H5ClO cis(Z) 2-chlorophenol o-C6H4ClO Burcat G3B3 HF298=-31.296 kcal 3 T 1/06 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -130942.464 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 -1.108186637D+03 5.383978320D+01 3.910153360D+00-3.523676850D-02 6.105233230D-04 -2.068810898D-06 2.662101571D-09 0.000000000D+00-1.820741061D+04 1.539637532D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 -1.927984147D+05 3.881599700D+03-3.003195258D+01 1.576614548D-01-1.950122193D-04 1.247333573D-07-3.228277170D-11 0.000000000D+00-3.507297420D+04 1.847344650D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 3.102784321D+06-1.736408398D+04 4.500960560D+01-2.320896689D-03 3.569881380D-07 -2.864603782D-11 9.184582600D-16 0.000000000D+00 7.954290340D+04-2.574179873D+02 o-C6H5ClO Trans(E) 2-chlorophenol o-C6H4ClO Burcat G3B3 HF298=-28.163 kcal 3 T 1/06 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -117833.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 -5.547033550D+03 3.731469250D+02-4.875774790D+00 7.700765290D-02-4.014620890D-05 -2.254984344D-07 5.476076170D-10 0.000000000D+00-1.773728306D+04 5.039720230D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 -1.730328153D+05 3.284723290D+03-2.389331744D+01 1.365151555D-01-1.644163239D-04 1.038845850D-07-2.673907081D-11 0.000000000D+00-3.115141716D+04 1.535577741D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 3.698083200D+06-1.896164065D+04 4.601000250D+01-2.678918262D-03 4.306093170D-07 -3.669739740D-11 1.279937252D-15 0.000000000D+00 9.176912650D+04-2.649021124D+02 C6H5ClO 2,4-cyclohexadiene-6 chloro-1-one Janoschek G3MP2B3 Calc 3 T06/03 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -35750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 3.302254110D+03-2.089679372D+02 9.137923310D+00-4.279117110D-02 4.366639980D-04 -1.181910863D-06 1.358071935D-09 0.000000000D+00-6.074540750D+03-9.216656510D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 -1.953380426D+05 4.112897290D+03-2.982322122D+01 1.521707966D-01-1.845977706D-04 1.178344569D-07-3.071527633D-11 0.000000000D+00-2.484768397D+04 1.868605438D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 3.737950090D+06-1.999306170D+04 4.782779900D+01-3.318713270D-03 5.858376200D-07 -5.544363280D-11 2.176541314D-15 0.000000000D+00 1.072985195D+05-2.771580399D+02 C6H5ClO 2,5-cyclohexadiene-6 chloro-1-one Janoschek J. Mol. Struct. 2003 3 T06/03 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -55870.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 -3.422149000D+03 2.439546596D+02-2.920457481D+00 9.579169950D-02-3.403588790D-04 9.967841310D-07-1.118635311D-09 0.000000000D+00-9.941143120D+03 3.913540580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 -2.016606735D+05 3.964261100D+03-2.733469812D+01 1.420197089D-01-1.675766013D-04 1.049309879D-07-2.700799741D-11 0.000000000D+00-2.685928766D+04 1.738537283D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 3.798603010D+06-2.043279987D+04 4.847620940D+01-3.656425680D-03 6.719528290D-07 -6.624861570D-11 2.709252929D-15 0.000000000D+00 1.074613789D+05-2.824281378D+02 C6H5F Fluorobenzen HF298=-115.4+/-1.0 kJ REF=ATcT B 3 T 7/10 C 6.00H 5.00F 1.00 0.00 0.00 0 96.1023032 -482833.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 6.568871640D+02-5.172058620D+01 5.847952810D+00-3.835118690D-02 4.077285850D-04 -1.105444932D-06 1.302777077D-09 0.000000000D+00-5.983508270D+04 3.337906320D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 -2.090651001D+05 4.507930460D+03-3.475837390D+01 1.589390334D-01-1.952163022D-04 1.255413611D-07-3.285902260D-11 0.000000000D+00-7.966577080D+04 2.085123207D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 3.639587630D+06-1.938298112D+04 4.428711090D+01-3.081497342D-03 5.302967630D-07 -4.881581060D-11 1.860224775D-15 0.000000000D+00 5.075673440D+04-2.616857265D+02 C6H5I Iodobenzen HF298=161.9+/-1.0 kJ REF=ATcT B 3 T 7/10 C 6.00H 5.00I 1.00 0.00 0.00 0 204.0083700 161900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 1.085844074D+03-6.606716130D+00 1.717765232D+00 5.983243840D-02-3.220001030D-04 1.359479119D-06-1.912966327D-09 0.000000000D+00 1.739915362D+04 1.871925321D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 -2.090788110D+05 4.409944680D+03-3.189494360D+01 1.507148593D-01-1.838159773D-04 1.181161606D-07-3.101464349D-11 0.000000000D+00-2.139457993D+03 1.978831048D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 3.483014130D+06-1.903783108D+04 4.469892310D+01-3.401948050D-03 6.227640630D-07 -6.108432290D-11 2.483349996D-15 0.000000000D+00 1.258499742D+05-2.592747418D+02 C6H5NO Nitrosobenzene Burcat G3B3 HF298=47.341 kcal V(3)=6.45 kcal calcd. 3 T 2/06 C 6.00H 5.00N 1.00O 1.00 0.00 0 107.1100400 198074.744 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 -4.588501660D+02 6.702032240D+01 8.648228300D-01 5.507676650D-02-2.068121373D-04 8.643215460D-07-1.176507436D-09 0.000000000D+00 2.140687128D+04 2.278455073D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 -2.862857560D+05 5.639116180D+03-3.980498780D+01 1.758117866D-01-2.107753637D-04 1.315310506D-07-3.347432080D-11 0.000000000D+00-3.595203090D+03 2.399829129D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 2.721319905D+06-1.752498090D+04 4.568076990D+01-2.604449229D-03 4.007527280D-07 -3.360590640D-11 1.188788655D-15 0.000000000D+00 1.189507001D+05-2.638778897D+02 C6H5O phenyox radical HF298=61.56 kJ REF=Burcat G3B3 3 T11/10 C 6.00H 5.00O 1.00 0.00 0.00 0 93.1033000 61560.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 2.766807727D+03-1.973205690D+02 9.471841560D+00-7.936237020D-02 6.836220880D-04 -1.997695764D-06 2.471685765D-09 0.000000000D+00 6.002392180D+03-1.097043710D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 -1.518911236D+05 3.755872490D+03-3.157845240D+01 1.581578580D-01-2.010675024D-04 1.330660417D-07-3.567643620D-11 0.000000000D+00-1.058917598D+04 1.898704490D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 3.154118671D+06-1.795416791D+04 4.387027280D+01-3.059499499D-03 5.445663450D-07 -5.184404910D-11 2.043607458D-15 0.000000000D+00 1.067841861D+05-2.555035846D+02 C6H5O 2,4-cyclohexadiene-1-one-2-yl Janoschek G3MP2B3 Calc J. Mol. Struct. 2003 3 T06/03 C 6.00H 5.00O 1.00 0.00 0.00 0 93.1033000 246580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 -4.343471070D+02-1.657628147D+01 6.631879990D+00-4.723389520D-02 5.355997000D-04 -1.710131529D-06 2.229914876D-09 0.000000000D+00 2.748212376D+04 3.210698860D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 -1.876398977D+05 3.919181720D+03-2.847361504D+01 1.391090044D-01-1.662407004D-04 1.053077822D-07-2.735675603D-11 0.000000000D+00 1.027730611D+04 1.793794387D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 3.789625870D+06-1.982092646D+04 4.499881300D+01-3.458787830D-03 6.270536160D-07 -6.098160790D-11 2.460476304D-15 0.000000000D+00 1.413046605D+05-2.624845568D+02 C6H5OO peroxybenzen radical HF298=141.6 kJ Burcat G3B3 calc 3 T03/06 C 6.00H 5.00O 2.00 0.00 0.00 0 109.1027000 141611.664 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 1.171787933D+03-2.536093910D+01 2.870452665D+00 3.129545878D-02-6.140912900D-05 4.482925100D-07-6.770718940D-10 0.000000000D+00 1.491466479D+04 1.515798119D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 -2.113058075D+05 4.692023120D+03-3.641326430D+01 1.755127748D-01-2.223724674D-04 1.461226111D-07-3.884309480D-11 0.000000000D+00-5.660267110D+03 2.191528298D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 3.368157140D+06-1.869272973D+04 4.621882790D+01-2.842035522D-03 4.759114550D-07 -4.238895820D-11 1.534301767D-15 0.000000000D+00 1.204901900D+05-2.673033325D+02 C6H6+ Benzene cation HF298=982.3+/-0.3 kJ REF=ATcT B 3 T07/10 C 6.00H 6.00E -1.00 0.00 0.00 0 78.1112914 982300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16065.403 -7.235961230D+03 5.115746590D+02-9.608865070D+00 1.621498136D-01-8.242999540D-04 2.447935360D-06-2.674776413D-09 0.000000000D+00 1.145735430D+05 6.215374440D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16065.403 -3.231656760D+05 6.378265840D+03-4.472340720D+01 1.820200903D-01-2.271900697D-04 1.484607856D-07-3.935455180D-11 0.000000000D+00 8.769463540D+04 2.627475777D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16065.403 4.481111160D+06-2.146194938D+04 4.486992990D+01-3.074180586D-03 4.933321750D-07 -4.173090080D-11 1.435163734D-15 0.000000000D+00 2.411260686D+05-2.706649342D+02 C6H6 Fulvene 1-Methylene-2,4-Cyclopentadiene HF298=51.696+/-2 kcal Burcat G3B3 3 T12/10 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 216296.064 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 -4.501384020D+02 7.534918120D+01 6.472794830D-01 5.820830390D-02-4.039567590D-04 1.874164657D-06-2.746224173D-09 0.000000000D+00 2.396022926D+04 2.119392466D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 -1.535913299D+05 4.007455910D+03-3.365028800D+01 1.574990404D-01-1.986923522D-04 1.315909354D-07-3.533053240D-11 0.000000000D+00 7.210833240D+03 2.002586612D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 4.519093260D+06-2.155358942D+04 4.495621100D+01-3.111696665D-03 5.018913760D-07 -4.272306680D-11 1.481219428D-15 0.000000000D+00 1.495957639D+05-2.699020023D+02 C6H6 Benzvalene Gaussian 94 HF/6-31G(d) scal. 0.8929 Wang & Law JPC 1997 3400 3 T02/04 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 384928.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 3.561934620D+03-2.335628741D+02 9.841611990D+00-6.739794050D-02 3.226430680D-04 -2.446258743D-07-1.386653523D-10 0.000000000D+00 4.541236430D+04-1.435313756D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 -1.179197598D+05 4.158253730D+03-4.022159100D+01 1.848172749D-01-2.464076309D-04 1.695260951D-07-4.683318760D-11 0.000000000D+00 2.784998446D+04 2.311349949D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 2.827115721D+06-1.737265577D+04 4.151973000D+01-2.535316393D-03 5.414194420D-07 -6.186157800D-11 2.862994446D-15 0.000000000D+00 1.421736773D+05-2.448740662D+02 C6H6 1,3-Hexadiyne HCC-CC-CH2CH3 HF298=93.777 kcal Burcat G3B3 calc. 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 392362.968 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 1.147004078D+03 1.189561572D+01 7.014562150D-01 7.493205750D-02-3.288433530D-04 1.265242396D-06-1.894088300D-09 0.000000000D+00 4.487458430D+04 2.032223132D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 -2.528865209D+04 7.630195060D+02-5.375980820D+00 7.458868200D-02-8.595359810D-05 5.650127600D-08-1.551151876D-11 0.000000000D+00 4.170062970D+04 5.363035420D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 5.649528710D+06-2.361299524D+04 4.619641680D+01-3.861623410D-03 6.762796520D-07 -6.348723520D-11 2.471937351D-15 0.000000000D+00 1.855735134D+05-2.740459638D+02 C6H6 2,4-Hexadiyne CH3-CC-CC-CH3 Burcat G3B3 calc. HF298=88.217 kcal. 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 369099.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 -2.392470028D+03 1.565813899D+02-3.844771720D-01 9.292981740D-02-3.943329450D-04 1.082121102D-06-1.155585505D-09 0.000000000D+00 4.136499820D+04 2.560477572D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 -1.992394144D+05 3.343543380D+03-1.647522944D+01 9.022089750D-02-9.439984410D-05 5.660281660D-08-1.450916347D-11 0.000000000D+00 2.630491305D+04 1.211543179D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 5.988941590D+06-2.556966020D+04 4.809022110D+01-4.722732140D-03 8.815986680D-07 -8.824982710D-11 3.661898800D-15 0.000000000D+00 1.946345136D+05-2.880954029D+02 C6H6 1,5-Hexadiyne HCC-CH2-CH2-CCH HF298=99.705 kcal Burcat G3B3 calc. 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 417165.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 4.194008790D+03-3.179036550D+02 1.315661954D+01-1.014432775D-01 8.789362130D-04 -2.719388046D-06 3.286452290D-09 0.000000000D+00 4.865818740D+04-2.671440625D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 2.252491657D+04 1.945655521D+02-3.412201030D+00 7.595114450D-02-9.389740170D-05 6.434897700D-08-1.806905922D-11 0.000000000D+00 4.749271070D+04 4.174024360D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 5.150588830D+06-2.169643142D+04 4.462393580D+01-3.484578230D-03 5.976684570D-07 -5.470247210D-11 2.069148319D-15 0.000000000D+00 1.765084865D+05-2.602703004D+02 C6H6 1,2,4,5-Hexatetraene H2C=C=CH-CH=C=CH2 HF298=396.229 kJ Burcat G3B3 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 396228.984 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 2.439555764D+03-1.609426650D+02 8.214525970D+00-2.027672481D-02 2.491389030D-04 -6.773864310D-07 8.692925380D-10 0.000000000D+00 4.577158020D+04-6.691536000D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 -1.146825772D+05 2.724947330D+03-1.915416773D+01 1.128336297D-01-1.376789559D-04 9.117424280D-08-2.479801815D-11 0.000000000D+00 3.348845190D+04 1.307043398D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 5.112099240D+06-2.276166585D+04 4.614879870D+01-4.209447400D-03 7.691903950D-07 -7.500501080D-11 3.025474099D-15 0.000000000D+00 1.796918137D+05-2.712306345D+02 C6H6 1,2-Hexadiene 5-yne CH2=C=CH-CH2-CCH HF298=99.534+/-8 kcal Burcat G3B3 3 T11/10 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 416450.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 1.216997181D+03-7.573536930D+01 5.794050000D+00-4.067910520D-03 2.415760746D-04 -7.576035800D-07 9.488406070D-10 0.000000000D+00 4.789813230D+04 2.587335207D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 -1.004304533D+05 2.149683117D+03-1.440735729D+01 9.995128540D-02-1.155441011D-04 7.305875320D-08-1.917795381D-11 0.000000000D+00 3.824082790D+04 1.039879738D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 4.559449000D+06-2.116945684D+04 4.551997370D+01-3.554813400D-03 6.327952830D-07 -6.046740320D-11 2.398949930D-15 0.000000000D+00 1.715274404D+05-2.659689273D+02 C6H6O 2,4-cyclohexadiene-1-one Janoschek G3MP2B3 Calc 3 T06/03 C 6.00H 6.00O 1.00 0.00 0.00 0 94.1112400 -21630.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 1.425215426D+03-1.472467810D+02 9.569025790D+00-7.810300690D-02 6.805651330D-04 -2.021985201D-06 2.500286476D-09 0.000000000D+00-4.321698720D+03-1.015495632D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 -2.393987234D+05 4.882039240D+03-3.527958180D+01 1.590503561D-01-1.892130062D-04 1.196916241D-07-3.107957583D-11 0.000000000D+00-2.632117255D+04 2.148696294D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 4.635863810D+06-2.334241599D+04 4.989436480D+01-4.035938790D-03 7.282449430D-07 -7.049345710D-11 2.831386353D-15 0.000000000D+00 1.303012180D+05-2.990122006D+02 C6H5OOH hydroperoxyphenyl HF298=-2.68 kJ Burcat G3B3 3 T03/06 C 6.00H 6.00O 2.00 0.00 0.00 0 110.1106400 -2677.760 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 3.009092827D+00 5.022187640D-02-4.828062230D-04 3.457479940D-06-7.559947600D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00-2.675084052D+03 1.507417472D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 -2.109918668D-01 4.566648650D-02 2.302591494D-05-7.462034260D-08 3.672703460D-11 0.000000000D+00 0.000000000D+00 0.000000000D+00-2.362192080D+03 2.930990483D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 1.660570902D+01 2.022442519D-02-7.367662990D-06 1.197651988D-09-7.202164250D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00-7.921357070D+03-6.228980000D+01 C6H7 1,4-Cyclohexadiene-6-yl HF298=50.388 kcal Burcat G3B3 3 T 8/10 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 210823.392 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 3.949715780D+03-2.460248044D+02 9.558156940D+00-5.862189620D-02 3.777431650D-04 -6.758784390D-07 5.158785800D-10 0.000000000D+00 2.428791283D+04-1.348094556D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 -2.624362303D+05 5.664464830D+03-4.303758480D+01 1.818969176D-01-2.245474547D-04 1.464301600D-07-3.891176200D-11 0.000000000D+00-1.338203239D+03 2.533817530D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 5.121870450D+06-2.481184309D+04 5.031433360D+01-4.029993270D-03 7.005718210D-07 -6.514266480D-11 2.507822784D-15 0.000000000D+00 1.679388136D+05-3.068485110D+02 C6H7 1,3,5 Hexatriene-6-yl CH2=CH-CH=CH-CH=CH* Burcat G3B3 QCISD/SCF=QC. 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 431387.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 -1.844992221D+03 1.159939571D+02 4.823030990D-01 7.945789870D-02-3.557504620D-04 1.219860003D-06-1.504534814D-09 0.000000000D+00 4.898618400D+04 2.569361936D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 -1.384498230D+05 3.130273110D+03-2.211461091D+01 1.274373856D-01-1.583050612D-04 1.055531528D-07-2.867206137D-11 0.000000000D+00 3.571709180D+04 1.476194111D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 5.539196730D+06-2.359035065D+04 4.746039000D+01-2.814458595D-03 3.085515999D-07 -1.259156982D-11-1.094836334D-16 0.000000000D+00 1.893110309D+05-2.779038381D+02 C6H7 2,4-Cyclopentadiene-1-Methynyl 2,4-C5H5-1-CH2* Melius P72JB 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 334092.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 6.173084700D+03-3.569241700D+02 1.030448677D+01-2.455608129D-02 5.525066880D-05 5.294370620D-07-1.102260831D-09 0.000000000D+00 3.924522950D+04-1.827368352D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 -1.640271516D+05 4.292804700D+03-3.498508210D+01 1.677774452D-01-2.145862696D-04 1.447447088D-07-3.960989890D-11 0.000000000D+00 1.977516480D+04 2.103367865D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 4.722464880D+06-2.320972480D+04 4.927831610D+01-3.961632650D-03 7.046063430D-07 -6.698410090D-11 2.635320184D-15 0.000000000D+00 1.727653319D+05-2.943323600D+02 C6H7 2,4-Cyclopentadiene-3-Methynyl 2,4-C5H5-3-CH2*. Melius P72JA 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 247316.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 3.285710490D+03-2.154552669D+02 8.956672920D+00-4.817649700D-02 3.663592100D-04 -6.811499060D-07 5.163072060D-10 0.000000000D+00 2.832949407D+04-9.933815640D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 -1.122069508D+05 3.264551860D+03-2.907795979D+01 1.539650074D-01-1.970557354D-04 1.331926470D-07-3.652396770D-11 0.000000000D+00 1.409002905D+04 1.764316671D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 4.630965970D+06-2.283355831D+04 4.917243630D+01-3.963562500D-03 7.116786900D-07 -6.834073950D-11 2.717062658D-15 0.000000000D+00 1.599138877D+05-2.934959223D+02 C6H7 2,4-Cyclopentadienyl-1-Methyl 2,4-C5H4*-1-CH3. Melius P72JC 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 226772.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 3.911738630D+03-1.900088408D+02 6.445363740D+00-1.956551256D-03 4.710109640D-05 3.819037380D-07-9.278311850D-10 0.000000000D+00 2.579994000D+04-2.584029934D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 -1.358594607D+05 3.354684370D+03-2.734189218D+01 1.445866703D-01-1.799997701D-04 1.194971707D-07-3.238572740D-11 0.000000000D+00 1.080001758D+04 1.679828466D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 4.834531030D+06-2.342721456D+04 4.964520410D+01-4.164951020D-03 7.587083750D-07 -7.399094790D-11 2.989273676D-15 0.000000000D+00 1.613241471D+05-2.979896210D+02 C6H8 DIHYDROBENZVALENE Gaussian 94 HF/6-31G(d) Wang & Law JPC 1997 p.3400 3 T02/04 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 230120.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 -1.669187779D+02 6.219366520D+01 7.607740500D-01 6.249625960D-02-5.081921610D-04 2.319754936D-06-3.179131990D-09 0.000000000D+00 2.572816098D+04 2.096973697D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 -3.064321990D+05 7.336587400D+03-5.948058580D+01 2.397992756D-01-3.088873886D-04 2.067811367D-07-5.599481880D-11 0.000000000D+00-5.729171080D+03 3.376298760D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 4.093507460D+06-2.347385772D+04 5.203878410D+01-4.072637090D-03 7.288803180D-07 -6.965527790D-11 2.752573590D-15 0.000000000D+00 1.592261307D+05-3.173144660D+02 C6H8 1,3-Cyclopentadiene-5-Methyl 1,3-C5H5-5-CH3. Burcat G3B3 HF298=112.25 kJ 3 A03/05 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 112256.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 -2.875960621D+03 2.469097333D+02-4.387184120D+00 1.317210769D-01-7.954411600D-04 2.793854031D-06-3.514530190D-09 0.000000000D+00 1.069851575D+04 4.152451910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 -3.645045300D+05 7.209799600D+03-5.024069850D+01 1.994114710D-01-2.436422025D-04 1.580344971D-07-4.184366600D-11 0.000000000D+00-2.082372042D+04 2.958308024D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 6.191718350D+06-2.834419594D+04 5.448381230D+01-4.461655420D-03 7.618758690D-07 -6.947762460D-11 2.618662448D-15 0.000000000D+00 1.782315659D+05-3.359455330D+02 C6H8 3-Methyl 1,3-CycloPentaDiene HF298=23.734 kcal Burcat G3B3 3 T 1/07 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 99303.056 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 -4.306518120D+03 3.501377650D+02-7.076594350D+00 1.587048187D-01-8.869758200D-04 2.876855660D-06-3.447554690D-09 0.000000000D+00 8.763869040D+03 5.258973350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 -3.664052090D+05 6.982635580D+03-4.709025360D+01 1.879133178D-01-2.253260596D-04 1.444298672D-07-3.795872380D-11 0.000000000D+00-2.165878409D+04 2.800789900D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 6.303728700D+06-2.875106334D+04 5.500087650D+01-4.721977130D-03 8.274614310D-07 -7.767016280D-11 3.022176449D-15 0.000000000D+00 1.792275427D+05-3.393029080D+02 C6H9 1-3 Hexadiene-5-yl CH2=CHCH=CHCH*CH3 Burcat G3B3 calc . HF298=41.465 kcal 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 173489.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 -1.369191643D+03 1.299400446D+02-1.578010990D+00 1.161277412D-01-5.464444920D-04 1.706714676D-06-1.998872577D-09 0.000000000D+00 1.782717060D+04 3.252656500D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 -2.703216471D+05 5.053181650D+03-3.213790770D+01 1.552434804D-01-1.870811826D-04 1.222147247D-07-3.273541590D-11 0.000000000D+00-4.723158580D+03 2.041253631D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 7.367500910D+06-3.064357998D+04 5.747305030D+01-4.566792130D-03 7.137637540D-07 -5.939352580D-11 2.009652547D-15 0.000000000D+00 2.012160648D+05-3.482765730D+02 C6H9 1-3 Hexadiene-6-yl CH2=CHCH=CHCH2CH2* Burcat G3B3 calc. HF298=63.464 kcal 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 265533.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 7.030950350D+03-4.477546860D+02 1.284369230D+01-3.476462460D-02 2.875023320D-04 -7.179440210D-07 9.312384330D-10 0.000000000D+00 3.067866561D+04-2.570963527D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 -2.682014856D+05 5.277102580D+03-3.416547980D+01 1.627631998D-01-1.998792105D-04 1.323932518D-07-3.582700420D-11 0.000000000D+00 5.443112080D+03 2.169050846D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 7.675185800D+06-3.156738192D+04 5.858862320D+01-5.192562670D-03 8.632455400D-07 -7.619553970D-11 2.743805405D-15 0.000000000D+00 2.181602201D+05-3.539067710D+02 C6H9 1-CycloHexene-3-yl Burcat G3B3 calc. HF298=31.42 kcal 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 131469.648 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 1.898309440D+03-8.604409920D+01 4.885401220D+00 1.468778987D-03 6.287530380D-05 1.381635370D-07-3.138388646D-10 0.000000000D+00 1.410833627D+04 5.788923980D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 -4.179816370D+05 7.995400700D+03-5.551898400D+01 2.147766265D-01-2.574350132D-04 1.646564477D-07-4.317650460D-11 0.000000000D+00-2.216816141D+04 3.245549760D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 6.881372960D+06-3.196461740D+04 6.050899560D+01-5.424523610D-03 9.676142620D-07 -9.251924690D-11 3.669012750D-15 0.000000000D+00 2.016548125D+05-3.781271380D+02 C6H9 Cy C5H6-CH3 Cyclo-1-penten-4-methyl-4yl G3B3 calc HF298=45.045 kcal 3 A09/04 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 188468.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 -6.584955270D+03 4.676988790D+02-9.255795250D+00 1.853365741D-01-1.026425246D-03 3.235706500D-06-3.761120940D-09 0.000000000D+00 1.894868737D+04 6.207661090D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 -4.602793550D+05 8.617745100D+03-5.738213420D+01 2.190110987D-01-2.616644419D-04 1.662936598D-07-4.335001460D-11 0.000000000D+00-1.859907311D+04 3.368121510D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 6.152739670D+06-2.980779790D+04 5.908308130D+01-5.220666450D-03 9.465686500D-07 -9.199971940D-11 3.707939860D-15 0.000000000D+00 1.944875274D+05-3.652703740D+02 C6H9 Cy C5H7-CH2 Cyclo-1-penten-4-methynyl G3B3 calc HF298=51.561 kcal 3 A09/04 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 215731.224 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 -4.525660890D+03 2.636538204D+02-1.740123149D+00 6.122781480D-02-1.016767140D-04 6.945560310D-08 4.223982840D-10 0.000000000D+00 2.280728290D+04 3.457662270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 -4.086890190D+05 7.911290280D+03-5.526187920D+01 2.226407738D-01-2.779088038D-04 1.830239275D-07-4.897490160D-11 0.000000000D+00-1.180235414D+04 3.224657630D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 6.495664850D+06-2.972565564D+04 5.818025770D+01-4.648580470D-03 7.886933730D-07 -7.132284460D-11 2.660813590D-15 0.000000000D+00 1.983704863D+05-3.586215610D+02 C6H9 1-Cyclopentene-3-Methenyl 1-C5H7-3-CH2* Burcat G3B3 calc HF298=50.78 kcal 3 A04/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 212463.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 1.670628087D+03-1.005617520D+02 4.970301740D+00 2.990116866D-02-1.694166892D-04 8.749848390D-07-1.148538192D-09 0.000000000D+00 2.363486910D+04 4.643406200D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 -3.980255340D+05 7.803507100D+03-5.364138460D+01 2.129929543D-01-2.609240079D-04 1.700325950D-07-4.522588060D-11 0.000000000D+00-1.172598700D+04 3.163612010D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 6.931866880D+06-3.116797582D+04 5.905350940D+01-4.952658170D-03 8.499975760D-07 -7.793710960D-11 2.955142242D-15 0.000000000D+00 2.073111485D+05-3.649591730D+02 C6H9I 1-Cyclohexen-3-Iodo Burcat B3LYP/6-311G* HF298=16.5+/-5 kcal Very Rough Est. 3 A08/05 C 6.00H 9.00I 1.00 0.00 0.00 0 208.0401300 69036.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 -1.224756230D+03 1.430544300D+02-2.130806801D+00 1.205656659D-01-6.619365710D-04 2.278035429D-06-2.789024261D-09 0.000000000D+00 5.419344270D+03 3.483712210D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 -4.708422060D+05 8.806282690D+03-5.856523150D+01 2.299208580D-01-2.768033155D-04 1.773311031D-07-4.653325680D-11 0.000000000D+00-3.409175430D+04 3.462217160D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 6.819616450D+06-3.224495130D+04 6.372618310D+01-5.510581620D-03 9.861513170D-07 -9.458185390D-11 3.761782970D-15 0.000000000D+00 1.946474165D+05-3.918991070D+02 C6H10 1,3-Hexadiene Burcat G3B3 calc HF298=13.985 kcal 3 A09/05 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 58513.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 -1.142913210D+03 9.643927600D+01 1.381039454D-01 9.942135790D-02-4.828417390D-04 1.593008935D-06-1.887420394D-09 0.000000000D+00 4.032888230D+03 2.582919433D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 -2.931079796D+05 5.579776810D+03-3.578428720D+01 1.645998667D-01-1.942905382D-04 1.256113765D-07-3.350738220D-11 0.000000000D+00-2.089965281D+04 2.242893167D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 8.720816280D+06-3.588316500D+04 6.416845620D+01-5.976479960D-03 9.659185520D-07 -8.276102590D-11 2.919219972D-15 0.000000000D+00 2.195015449D+05-3.966471650D+02 C6H10 Cy C5H7-CH3 Cyclo-1-penten-3-methyl Burcat G3B3 calc HF298=2.022 kcal 3 A09/04 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 8460.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 -9.409729100D+03 6.280672570D+02-1.159916811D+01 1.704786201D-01-7.665459530D-04 2.087271992D-06-2.026524202D-09 0.000000000D+00-3.101272421D+03 7.419716660D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 -5.134022040D+05 9.376427400D+03-6.268687770D+01 2.321422581D-01-2.721825763D-04 1.705759839D-07-4.400786160D-11 0.000000000D+00-4.366705910D+04 3.644161480D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 7.027251000D+06-3.369061000D+04 6.435594370D+01-5.978418070D-03 1.092500691D-06 -1.070674837D-10 4.351927770D-15 0.000000000D+00 1.961642935D+05-4.050868480D+02 C6H11 1-Hexene-6-yl CH2=CHCH2CH2CH2CH2* HF298=38.839 kcal Burcat G3B3 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 162502.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 2.126723347D+03-2.096614803D+02 9.885668940D+00-7.622667790D-03 1.567332070D-04 -3.952073480D-07 7.118838370D-10 0.000000000D+00 1.721616035D+04-9.312387940D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 -3.552356320D+05 7.078402190D+03-4.708327990D+01 2.056147666D-01-2.557545917D-04 1.708124690D-07-4.651872230D-11 0.000000000D+00-1.513398736D+04 2.888967159D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 8.972410620D+06-3.736855570D+04 6.788507650D+01-6.735413900D-03 1.139202853D-06 -1.027519283D-10 3.839801110D-15 0.000000000D+00 2.402221289D+05-4.158153070D+02 C6H11 2-Hexene-6-yl CH3CH=CHCH2CH2CH2* HF298=38.839 kcal Burcat G3B3 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 153862.416 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 -7.900396250D+02 6.550571880D+01 4.394271780D-01 1.165961372D-01-5.698360110D-04 1.722421924D-06-1.869113667D-09 0.000000000D+00 1.533031573D+04 2.537329949D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 -4.041342100D+05 7.239024620D+03-4.356114160D+01 1.864160651D-01-2.208752620D-04 1.430021069D-07-3.816271510D-11 0.000000000D+00-1.770624462D+04 2.718642748D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 9.781796730D+06-3.967480670D+04 6.975144040D+01-7.370840320D-03 1.279531379D-06 -1.176366642D-10 4.459174510D-15 0.000000000D+00 2.542247262D+05-4.318178810D+02 C6H11 trans CH3CH2CH=CHCH2CH2* HF298=36.936 kcal Burcat G3B3 calc. 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 154540.224 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 6.883273510D+02-1.188804495D+02 8.055533510D+00 1.120216811D-02 1.032933378D-04 -3.958371870D-07 8.098185100D-10 0.000000000D+00 1.586810638D+04-2.581840254D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 -4.338397580D+05 7.924222050D+03-4.888296770D+01 2.032169576D-01-2.437749553D-04 1.577462834D-07-4.187092340D-11 0.000000000D+00-2.061344907D+04 3.012831821D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 9.290438240D+06-3.823577210D+04 6.876047160D+01-6.979992420D-03 1.193401690D-06 -1.077726220D-10 4.002543760D-15 0.000000000D+00 2.448602176D+05-4.228047030D+02 C6H11 CH2=C(CH2*)CH2CH2CH3 HF298=22.788 kcal Burcat G3B3 calc. 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 95344.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 1.249232358D+03-1.539173358D+02 9.238268420D+00-3.025292480D-02 3.367743130D-04 -7.873230940D-07 8.281400160D-10 0.000000000D+00 9.135204660D+03-6.617356690D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 -2.994048603D+05 5.929467450D+03-4.076454750D+01 1.876182809D-01-2.275099522D-04 1.486773214D-07-3.975344790D-11 0.000000000D+00-1.777072693D+04 2.505347795D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 9.234431410D+06-3.807279160D+04 6.870537410D+01-7.102977950D-03 1.244733652D-06 -1.154648669D-10 4.412767260D-15 0.000000000D+00 2.366057169D+05-4.248899440D+02 C6H11 trans-CH3C(CH2*)=CHCH2CH3 HF298=21.71 kcal Burcat G3B3 calc 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 90847.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 1.015223656D+03-9.428703190D+01 7.033400510D+00-6.712820550D-03 2.385309404D-04 -6.805552740D-07 8.957602360D-10 0.000000000D+00 8.491044010D+03 1.452218229D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 -3.222209220D+05 6.038055430D+03-3.931194070D+01 1.760852719D-01-2.068297414D-04 1.330818416D-07-3.533701160D-11 0.000000000D+00-1.908136302D+04 2.441761400D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 9.501740590D+06-3.902681200D+04 6.869009510D+01-6.853904910D-03 1.200851709D-06 -1.120367711D-10 4.320923640D-15 0.000000000D+00 2.423938991D+05-4.275418730D+02 C6H11 (CH3)2C=CHCH*CH3 HF298=17.4 kcal Burcat G3B3 calc 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 72910.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 5.295962040D+01 1.388217122D+02-5.549506500D+00 2.014956012D-01-1.068773181D-03 3.143540867D-06-3.591848750D-09 0.000000000D+00 5.588289010D+03 4.395352910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 -5.071705620D+05 8.129996850D+03-4.377787850D+01 1.725154081D-01-1.863121427D-04 1.121850641D-07-2.839383310D-11 0.000000000D+00-3.243108060D+04 2.749202094D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 1.095343174D+07-4.437389170D+04 7.532904920D+01-9.731092920D-03 1.838360835D-06 -1.840089689D-10 7.595763330D-15 0.000000000D+00 2.734250058D+05-4.760876370D+02 C6H11 (CH3)2CHCH*CH=CH2 HF298=21.805 kcal Burcat G3B3 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 91232.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 -2.013727427D+03 1.486781340D+02-1.013466780D+00 9.359556120D-02-2.665490850D-04 6.437142300D-07-5.422879110D-10 0.000000000D+00 7.602071490D+03 3.178590380D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 -4.011553360D+05 7.066796240D+03-4.459166780D+01 1.979129483D-01-2.352895228D-04 1.495835174D-07-3.895260010D-11 0.000000000D+00-2.433664940D+04 2.719060426D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 7.679935740D+06-3.356555240D+04 6.586418160D+01-5.474116900D-03 9.002252500D-07 -7.925391760D-11 2.896580042D-15 0.000000000D+00 2.065551233D+05-4.022468300D+02 C6H11 CH2=C(CH3)CH2CH*CH3 HF298=32.72 kcal REF=Burcat G3B3 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 136913.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 1.373864775D+03-4.061925090D+01 2.061618375D+00 9.410691600D-02-4.443646580D-04 1.419125439D-06-1.619252718D-09 0.000000000D+00 1.379007998D+04 1.698304660D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 -3.733791860D+05 6.630358630D+03-3.983745290D+01 1.736208240D-01-1.989270922D-04 1.259983217D-07-3.316469050D-11 0.000000000D+00-1.687786610D+04 2.496504707D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 1.018858291D+07-4.094168620D+04 7.066722280D+01-6.917291210D-03 1.023638963D-06 -7.569696000D-11 2.119041003D-15 0.000000000D+00 2.602994208D+05-4.416841300D+02 C6H11 Cyclohexyl Radical HF298=18.126 kcal Burcat G3B3 calc 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 75839.184 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 -3.083020735D+03 2.354664682D+02-3.087750730D+00 9.290732070D-02-3.606619480D-04 9.791993820D-07-7.842671830D-10 0.000000000D+00 6.190006380D+03 3.781232730D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 -5.812965830D+05 1.045901294D+04-6.841362030D+01 2.481550943D-01-2.905526598D-04 1.830479336D-07-4.754117800D-11 0.000000000D+00-4.082408480D+04 3.971962190D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 8.557741530D+06-3.904137790D+04 7.082332600D+01-6.908283460D-03 1.260140243D-06 -1.232608586D-10 5.000606090D-15 0.000000000D+00 2.375589118D+05-4.512219060D+02 C6H11I IodoCyclohexane Burcat B3LYP/6-311G* HF298=-50+/-4.7 kJ Pedley et al 1986 3 A08/05 C 6.00H 11.00I 1.00 0.00 0.00 0 210.0560100 -50000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 -2.022503393D+03 2.072599568D+02-4.324075070D+00 1.468412022D-01-7.597135640D-04 2.374268238D-06-2.645691571D-09 0.000000000D+00-9.171169000D+03 4.329505290D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 -6.284296130D+05 1.125157357D+04-7.243096670D+01 2.669385059D-01-3.153381522D-04 1.993744198D-07-5.183242170D-11 0.000000000D+00-6.008110150D+04 4.233936630D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 8.470471180D+06-3.923929850D+04 7.386397670D+01-6.896768350D-03 1.253337369D-06 -1.221247544D-10 4.935453680D-15 0.000000000D+00 2.223952494D+05-4.640383880D+02 C6H11O2 Caproyl Radical C5H11COO HF298=-278.4 kJ Burcat Catoire's method 3 T08/08 C 6.00H 11.00O 2.00 0.00 0.00 0 115.1503400 -278400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 -2.993947868D+03 2.255759265D+02-3.245990430D+00 1.656348152D-01-8.612153940D-04 2.740096921D-06-3.268460880D-09 0.000000000D+00-3.744731310D+04 4.260156300D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 -5.561798300D+05 9.665730870D+03-5.798824640D+01 2.290842199D-01-2.562455456D-04 1.544770298D-07-3.882803110D-11 0.000000000D+00-8.133641770D+04 3.537432150D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 6.900754520D+06-3.634307550D+04 7.655216860D+01-9.192591840D-03 1.886423939D-06 -2.036991569D-10 8.997225540D-15 0.000000000D+00 1.733948691D+05-4.668475730D+02 C6H12 trans 3-HEXENE C2H5-CH=CH-C2H5 Burcat G3B3 calc HF298=-50.417 kJ 3 A03/05 C 6.00H 12.00 0.00 0.00 0.00 0 84.15948 -50417.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 -8.212012100D+03 5.864039460D+02-1.194038510D+01 2.368171879D-01-1.217266301D-03 3.597368580D-06-4.119062640D-09 0.000000000D+00-1.081810611D+04 7.377868290D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 -4.409422340D+05 7.708080070D+03-4.671300780D+01 1.934499681D-01-2.229748107D-04 1.415448775D-07-3.726789310D-11 0.000000000D+00-4.442313790D+04 2.845847526D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 1.079268011D+07-4.398163230D+04 7.557749190D+01-8.457846940D-03 1.513864853D-06 -1.439410290D-10 5.655366470D-15 0.000000000D+00 2.556717121D+05-4.786662970D+02 C6H12 1-Hexene HF298=-9.419+/-2 kcal BEF=Burcat G3B3 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -39409.096 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 -3.205715760D+03 1.550933556D+02 2.638040882D-01 1.155784769D-01-6.566544550D-04 2.203766376D-06-2.548932186D-09 0.000000000D+00-8.197963650D+03 2.724183271D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 -4.675114020D+05 8.803267130D+03-5.621970330D+01 2.231121664D-01-2.671089584D-04 1.734594710D-07-4.632084300D-11 0.000000000D+00-4.758106600D+04 3.390618880D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 1.026598448D+07-4.264153360D+04 7.423441960D+01-7.820151080D-03 1.336457134D-06 -1.219000999D-10 4.612093450D-15 0.000000000D+00 2.481810061D+05-4.651726180D+02 C6H12 2-Me-1-Penten HF298=-13.261+/-2 kcal REF=Burcat G3B3 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -55484.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 -2.586252607D+03 1.514336323D+02-1.009271721D+00 1.476207716D-01-9.191004260D-04 3.163620690D-06-3.929212130D-09 0.000000000D+00-1.009166973D+04 2.982308836D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 -4.740583840D+05 8.636438830D+03-5.285594620D+01 2.069519429D-01-2.386061882D-04 1.510124043D-07-3.964069550D-11 0.000000000D+00-4.908110990D+04 3.220565230D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 1.067794337D+07-4.414217160D+04 7.566734110D+01-8.599561710D-03 1.565957781D-06 -1.516847622D-10 6.073645520D-15 0.000000000D+00 2.557093683D+05-4.770117340D+02 C6H12 2Me-2-Penten HF298=-14.342+/-2. kcal REF=Burcat G3B3 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -60006.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 -2.047545693D+03 1.528807359D+02-2.853418261D+00 1.856106249D-01-1.156046286D-03 3.793070470D-06-4.618528170D-09 0.000000000D+00-1.061258870D+04 3.418924490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 -5.633282110D+05 9.630705830D+03-5.489133570D+01 2.018300593D-01-2.218856148D-04 1.350575451D-07-3.440424780D-11 0.000000000D+00-5.487359640D+04 3.362697150D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 1.077242416D+07-4.454712440D+04 7.543805190D+01-8.243267290D-03 1.492221108D-06 -1.443035829D-10 5.781982720D-15 0.000000000D+00 2.578758020D+05-4.776745700D+02 C6H12 4-Me-2-Pentene cis HF298=-12.794+/-2 kcal REF=Burcat G3B3 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -53530.096 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 -2.520787411D+03 2.217157588D+02-5.820235720D+00 2.375504086D-01-1.571044377D-03 5.304799660D-06-6.682713360D-09 0.000000000D+00-1.000729967D+04 4.486354490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 -5.681999900D+05 9.907891100D+03-5.777354370D+01 2.126943767D-01-2.396685290D-04 1.484851088D-07-3.827573280D-11 0.000000000D+00-5.518139830D+04 3.509246320D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 1.064419884D+07-4.389678700D+04 7.456327820D+01-7.747903370D-03 1.361315694D-06 -1.276936779D-10 4.962539960D-15 0.000000000D+00 2.547386479D+05-4.715294420D+02 C6H12 4-Me-2-Pentene trans HF298=-13.597+/-2 kcal REF=Burcat G3B3 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -56889.848 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 -4.980379360D+03 3.665128370D+02-8.850145990D+00 2.636885333D-01-1.651896633D-03 5.306353160D-06-6.410443270D-09 0.000000000D+00-1.091493228D+04 5.792679450D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 -5.951611840D+05 1.026357591D+04-5.924913520D+01 2.153500089D-01-2.420230122D-04 1.495834857D-07-3.849864580D-11 0.000000000D+00-5.736180870D+04 3.597375300D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 1.059879925D+07-4.392948240D+04 7.476410360D+01-7.869589220D-03 1.394004992D-06 -1.318920361D-10 5.171975300D-15 0.000000000D+00 2.543701719D+05-4.727989450D+02 C6H12O2 Caproic Acid C5H11COOH HF298=-119.074 +/-2 kcal REF=Burcat G3B3 3 T01/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -498205.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 3.566961240D+03-1.252685587D+02 1.985394661D+00 1.532534975D-01-1.023189315D-03 3.722015510D-06-4.902134170D-09 0.000000000D+00-6.262423840D+04 1.550456877D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 -6.492910320D+05 1.122048464D+04-6.645911070D+01 2.476198073D-01-2.779317962D-04 1.693664415D-07-4.287227000D-11 0.000000000D+00-1.150776412D+05 4.004649350D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 9.872581550D+06-4.401666300D+04 8.117673520D+01-8.090856040D-03 1.494210706D-06 -1.478026704D-10 6.059630710D-15 0.000000000D+00 1.978893084D+05-5.075607450D+02 C6H12O2 Valeric Acid Methyl ester C4H9COOCH3 HF298=-107.277+/-2 kcal Burcat 3 T04/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -448846.968 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 -5.464630480D+02 8.314374240D+01-2.229336636D+00 2.145742974D-01-1.394085194D-03 4.848882010D-06-6.321776620D-09 0.000000000D+00-5.764690640D+04 3.355846940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 -6.392838340D+05 1.076942188D+04-6.059487510D+01 2.267907308D-01-2.425909914D-04 1.413846934D-07-3.458549390D-11 0.000000000D+00-1.076211398D+05 3.728100680D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 9.255491670D+06-4.339097170D+04 8.300455200D+01-1.012060215D-02 1.982853650D-06 -2.059299310D-10 8.808574700D-15 0.000000000D+00 1.982108001D+05-5.151799290D+02 C6H12O2 Butyric Acid Ethyl ester C3H7COOC2H5 HF298=-110.627+/-2 kcal Burcat 3 T04/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -462863.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 -2.286068590D+03 2.399001424D+02-6.745853060D+00 2.780442157D-01-1.856403244D-03 6.390235710D-06-8.265639380D-09 0.000000000D+00-5.975604120D+04 5.192910270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 -6.704580840D+05 1.145694714D+04-6.547269080D+01 2.387667752D-01-2.579060858D-04 1.523559693D-07-3.780010220D-11 0.000000000D+00-1.122915488D+05 4.000443670D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 9.999182160D+06-4.634645750D+04 8.622140600D+01-1.115063928D-02 2.232676755D-06 -2.360555906D-10 1.024240582D-14 0.000000000D+00 2.148074919D+05-5.390304600D+02 C6H12O6 alfa/beta Glucopyranose Ring HF298=-248.6+/-3 kcal Osmont Comb Flame 3 T 6/10 C 6.00H 12.00O 6.00 0.00 0.00 0 180.1558800 -1040142.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 -6.755944460D+03 3.455404720D+02-1.085461320D+00 3.630515560D-02 7.387583060D-04 -3.644967000D-06 5.875293000D-09 0.000000000D+00-1.304355376D+05 4.243007800D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 -6.652720120D+05 1.151264623D+04-7.552229130D+01 3.334697760D-01-4.153722490D-04 2.687005697D-07-7.023172350D-11 0.000000000D+00-1.820581867D+05 4.400155550D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 8.260807350D+06-3.832985500D+04 8.607406970D+01-4.705665480D-03 6.308597770D-07 -3.948696840D-11 7.264977660D-16 0.000000000D+00 9.312987470D+04-5.194362290D+02 C6H13 2-Hexyl Radical CH3CH*CH2CH2CH2CH3 Burcat G3B3 calc 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 28158.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 -1.880440377D+03 1.256713705D+02-8.689305310D-01 1.445703828D-01-6.592710100D-04 1.790201523D-06-1.718071786D-09 0.000000000D+00-4.001809480D+02 3.068715068D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 -5.038922730D+05 8.739783290D+03-5.104075700D+01 2.126903528D-01-2.497277233D-04 1.608880572D-07-4.285619570D-11 0.000000000D+00-4.042617680D+04 3.151687118D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 1.150349709D+07-4.678144520D+04 8.151687110D+01-9.650763540D-03 1.765892250D-06 -1.712840368D-10 6.857439380D-15 0.000000000D+00 2.815822214D+05-5.104594850D+02 C6H13 2-Methyl-1-Pentyl CH2*CH(CH3)CH2CH2CH3 Burcat G3B3 calc. 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 35635.128 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 -4.266677090D+03 2.879462741D+02-4.234718660D+00 1.434075224D-01-4.858239940D-04 9.039717000D-07-3.696658260D-10 0.000000000D+00 2.081313728D+02 4.471705150D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 -5.398273460D+05 8.983831340D+03-5.188463690D+01 2.100437626D-01-2.432497234D-04 1.542967072D-07-4.048413290D-11 0.000000000D+00-4.071403430D+04 3.176550850D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 1.085443572D+07-4.442038350D+04 7.777764170D+01-8.441001480D-03 1.538739158D-06 -1.494546501D-10 6.003724330D-15 0.000000000D+00 2.680809380D+05-4.882772350D+02 C6H13 2-Methyl-5-Pentyl (CH3)2CHCH2CH2CH2* Burcat G3B3 calc. 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 32367.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 4.004131470D+02-4.400652740D+01 4.058258620D+00 6.240944140D-02-1.138899880D-04 5.497303320D-08 4.194326560D-10 0.000000000D+00 8.710108870D+02 1.171982835D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 -4.913970480D+05 8.433666950D+03-4.948373720D+01 2.039942068D-01-2.364184195D-04 1.509366250D-07-3.991709010D-11 0.000000000D+00-3.831092170D+04 3.057046663D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 1.139844501D+07-4.604948620D+04 7.905359900D+01-8.783803740D-03 1.580337642D-06 -1.512185838D-10 5.981610340D-15 0.000000000D+00 2.782413057D+05-4.965775500D+02 C6H13 2-Methyl-2Pentyl (tertiary) (CH3)2C*CH2CH2CH3 Burcat G3B3 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 17208.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 -4.918753090D+03 3.960677810D+02-9.206956030D+00 2.364431926D-01-1.224679548D-03 3.569955590D-06-4.037204170D-09 0.000000000D+00-2.308202356D+03 6.275383360D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 -4.907556760D+05 8.168127500D+03-4.592390870D+01 1.893434371D-01-2.116348904D-04 1.319947521D-07-3.443626530D-11 0.000000000D+00-3.921328550D+04 2.868050850D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 1.152969647D+07-4.690577560D+04 8.027625620D+01-9.476240790D-03 1.764079871D-06 -1.746642931D-10 7.144574280D-15 0.000000000D+00 2.814745676D+05-5.064526350D+02 C6H13 2Methyl-4-Pentyl (CH3)2CHCH2CH*CH3 Burcat G3B3 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 20079.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 -2.755526026D+03 1.942121532D+02-2.317269134D+00 1.248732119D-01-3.741767940D-04 5.637084730D-07 2.721021189D-11 0.000000000D+00-1.371973873D+03 3.531538920D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 -4.878944190D+05 8.031108180D+03-4.521317030D+01 1.898097043D-01-2.146199234D-04 1.350228282D-07-3.541152780D-11 0.000000000D+00-3.828958320D+04 2.807015058D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 1.158601727D+07-4.658648690D+04 7.966253790D+01-9.003929540D-03 1.622270617D-06 -1.554429165D-10 6.158684530D-15 0.000000000D+00 2.802307172D+05-5.035924270D+02 C6H13 2Methyl-4-Pentyl (CH3)2CHCH2CH*CH3 Burcat G3B3 3 T07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 20079.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 -2.755563788D+03 1.942146931D+02-2.317337404D+00 1.248741494D-01-3.741837310D-04 5.637347570D-07 2.717029550D-11 0.000000000D+00-1.371982065D+03 3.670195450D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 -4.878944290D+05 8.031108280D+03-4.521317090D+01 1.898097060D-01-2.146199260D-04 1.350228302D-07-3.541152840D-11 0.000000000D+00-3.828958370D+04 2.820878033D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 1.158600782D+07-4.658646570D+04 7.966251860D+01-9.003920780D-03 1.622268489D-06 -1.554426544D-10 6.158671690D-15 0.000000000D+00 2.802305767D+05-5.022059910D+02 C6H13 2-Methyl-2Pentyl (tertiary) (CH3)2C*CH2CH2CH3 Burcat G3B3 calc 3 T07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 17208.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 -4.918753090D+03 3.960677810D+02-9.206956030D+00 2.364431926D-01-1.224679548D-03 3.569955590D-06-4.037204170D-09 0.000000000D+00-2.308202356D+03 6.275383360D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 -4.907556760D+05 8.168127500D+03-4.592390870D+01 1.893434371D-01-2.116348904D-04 1.319947521D-07-3.443626530D-11 0.000000000D+00-3.921328550D+04 2.868050850D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 1.152969647D+07-4.690577560D+04 8.027625620D+01-9.476240790D-03 1.764079871D-06 -1.746642931D-10 7.144574280D-15 0.000000000D+00 2.814745676D+05-5.064526350D+02 C6H14 2-MethylPentane (CH3)2CHCH2CH2CH3 HF298=-41.032+/-2 kcal Burcat G3B3 3 T 3/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -171677.888 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 -5.068010480D+03 3.895827920D+02-8.427486840D+00 2.161627410D-01-1.023577791D-03 2.833832037D-06-3.038695812D-09 0.000000000D+00-2.511028765D+04 5.889731590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 -5.403268590D+05 8.924589630D+03-5.073937720D+01 2.061290735D-01-2.297827122D-04 1.426529460D-07-3.701427130D-11 0.000000000D+00-6.557712830D+04 3.111700749D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 1.251193582D+07-5.073931510D+04 8.619772560D+01-1.001652589D-02 1.850732779D-06 -1.820330012D-10 7.401100480D-15 0.000000000D+00 2.818477462D+05-5.492105750D+02 C6H14 3-MethylPentane HF298=-40.637+/-2 kcal Burcat G3B3 3 T 4/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -170025.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 -2.384654982D+03 2.008561747D+02-3.411115750D+00 1.561270666D-01-7.211764850D-04 2.057904160D-06-2.235985528D-09 0.000000000D+00-2.417110539D+04 3.942641250D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 -5.473828340D+05 9.120458870D+03-5.240585750D+01 2.070968005D-01-2.304149524D-04 1.427622795D-07-3.697945830D-11 0.000000000D+00-6.605880550D+04 3.210199050D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 1.253914133D+07-5.078225450D+04 8.522244020D+01-1.002513817D-02 1.852522496D-06 -1.822343599D-10 7.410456600D-15 0.000000000D+00 2.826699377D+05-5.436524910D+02 C6H14 2,2-DiMethylButane HF298=-44.007+/-2 kcal Burcat G3B3 3 T 7/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -184125.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 -2.507745156D+03 1.995652173D+02-2.957161969D+00 1.189975540D-01-2.806426914D-04 2.607725353D-07 2.850591672D-10 0.000000000D+00-2.586615281D+04 3.658355260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 -4.838568880D+05 7.547746310D+03-4.057233730D+01 1.720965240D-01-1.802748705D-04 1.073926757D-07-2.710928443D-11 0.000000000D+00-6.093115520D+04 2.545114604D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 1.258340922D+07-5.036131440D+04 8.417065830D+01-9.347493910D-03 1.712211819D-06 -1.676767586D-10 6.802734710D-15 0.000000000D+00 2.789412542D+05-5.390331480D+02 C6H14 2,3-DimethylButane (CH3)2CH-CH(CH3)2 HF298=-42.051+/-2 kcal Burcat G3B3 3 T 7/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -175941.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 -2.058108108D+03 1.763743883D+02-2.583218366D+00 1.175650456D-01-2.863640470D-04 2.700715671D-07 3.101650747D-10 0.000000000D+00-2.477532965D+04 3.490423830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 -5.342938920D+05 8.389471860D+03-4.554834260D+01 1.842416943D-01-1.953981809D-04 1.169613320D-07-2.955431944D-11 0.000000000D+00-6.385220320D+04 2.823491769D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 1.249714377D+07-5.030074530D+04 8.416446430D+01-9.358799100D-03 1.716828022D-06 -1.683703518D-10 6.840105000D-15 0.000000000D+00 2.793495226D+05-5.391537150D+02 C6H14O 1-hexanol HF298=-314.7+/-1.4 kJ Green Chem.Ind (London)(1960),1215 3 T 6/06 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -314700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 -6.261505910D+03 5.721145540D+02-1.643941240D+01 3.273400450D-01-1.882220133D-03 5.854378100D-06-6.950347570D-09 0.000000000D+00-4.245885700D+04 8.877883110D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 -7.189511950D+05 1.241130261D+04-7.645043160D+01 2.790664225D-01-3.199414960D-04 1.990483981D-07-5.126143670D-11 0.000000000D+00-9.812789080D+04 4.477539720D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 1.113481400D+07-4.871701050D+04 8.666552630D+01-8.273563640D-03 1.480576732D-06 -1.422054098D-10 5.669914940D-15 0.000000000D+00 2.489428758D+05-5.540035370D+02 C6H14O 2-hexanol CH3CH2CH2CH2CH(OH)CH3 HF298=-80.775+/-2. kcal Burcat G3B3 3 T 7/10 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -337962.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 -8.524905460D+03 7.155808000D+02-1.986334397D+01 3.656040010D-01-2.010189923D-03 5.969829690D-06-6.861408980D-09 0.000000000D+00-4.590011910D+04 1.028345383D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 -7.305278600D+05 1.229125794D+04-7.343944350D+01 2.708810072D-01-3.099181354D-04 1.926455783D-07-4.954161230D-11 0.000000000D+00-1.008912093D+05 4.331713060D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 1.143450314D+07-4.879398390D+04 8.628573570D+01-8.021177760D-03 1.411009850D-06 -1.331802840D-10 5.217714720D-15 0.000000000D+00 2.474705786D+05-5.500633790D+02 C7 Cumulenic linear Singlete Van Orden Chem Rev 98(1998),2313 HF0 Martin 2009 3 T04/09 C 7.00 0.00 0.00 0.00 0.00 0 84.0749000 1322338.664 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 1.569623753D+03-8.734204320D+01 4.462278960D+00 3.743118050D-02-5.406490400D-05 1.418263418D-07-3.374025010D-10 0.000000000D+00 1.568979963D+05 2.700330355D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 1.171114963D+05-2.277161195D+03 1.999630213D+01-1.272635354D-02 2.942205163D-05 -2.482684843D-08 7.459919470D-12 0.000000000D+00 1.667963668D+05-8.044044550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 8.283914470D+05-6.165819870D+03 2.387184154D+01-1.698704199D-03 3.693667070D-07 -4.199212000D-11 1.938066840D-15 0.000000000D+00 1.899597957D+05-1.136431723D+02 C7H linear radical HF298=1090+/-30 kJ REF=Dorofeeva & Gurvich Thermochim Acta 3 T11/07 C 7.00H 1.00 0.00 0.00 0.00 0 85.0828400 1090000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 4.381195680D+03-3.457884710D+02 1.365586342D+01-1.180746595D-01 1.167515941D-03 -4.088918410D-06 5.226494840D-09 0.000000000D+00 1.295747591D+05-3.001881712D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 1.993626520D+05-3.710994170D+03 2.739113575D+01-2.121937091D-02 3.453468640D-05 -2.436754630D-08 6.498158250D-12 0.000000000D+00 1.454249767D+05-1.226436456D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 1.754497423D+06-8.720534280D+03 2.778712831D+01-1.819347853D-03 3.600752950D-07 -3.804489490D-11 1.657680749D-15 0.000000000D+00 1.780972464D+05-1.384094642D+02 C7H4 TriEthynylMethane CH(CCH)3 PM3 HF298 est.NIST 94 3 T08/02 C 7.00H 4.00 0.00 0.00 0.00 0 88.1066600 676134.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17859.765 9.698116780D+02 2.130103478D+00 2.214660441D+00 3.074678083D-02-1.887976103D-05 1.523411186D-07-1.481309903D-10 0.000000000D+00 7.923546650D+04 1.560613523D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17859.765 8.737363360D+04-1.686938708D+02-6.721320460D+00 9.126338820D-02-1.226901300D-04 8.765123020D-08-2.524497999D-11 0.000000000D+00 8.144426820D+04 5.327396380D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17859.765 3.510856210D+06-1.746681093D+04 4.064396430D+01-2.995858361D-03 5.334570220D-07 -5.073622090D-11 1.995782250D-15 0.000000000D+00 1.799248161D+05-2.339305098D+02 C7H5N PrhenyCyanide HF298=2193.0 kJ REF=Burcat G3B3 calc 3 T09/06 C 7.00H 5.00N 1.00 0.00 0.00 0 103.1213400 213066.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 6.273961550D+03-4.300181790D+02 1.453737607D+01-1.169668142D-01 8.625545030D-04 -2.418620685D-06 2.829825757D-09 0.000000000D+00 2.480041733D+04-3.232214940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 -1.853050784D+05 4.078007970D+03-3.114609980D+01 1.538651745D-01-1.864506680D-04 1.194308035D-07-3.128779071D-11 0.000000000D+00 5.642862090D+03 1.910588107D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 4.119280110D+06-2.146102874D+04 4.864914550D+01-3.578832600D-03 6.332726990D-07 -6.007895600D-11 2.364301232D-15 0.000000000D+00 1.465449972D+05-2.876241683D+02 C7H5(NO2)3 TRI-NITRO TOLUENE (TNT) HF298=5.76 kcal Lenchitz et al 3 A 8/05 C 7.00H 5.00N 3.00O 6.00 0.00 0 227.1312200 24099.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 -3.130260248D+03 2.417103516D+02-4.191966690D+00 1.972660163D-01-8.169652210D-04 2.628269631D-06-3.432255230D-09 0.000000000D+00-2.379373709D+03 4.364410940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 -2.767948747D+05 5.004128290D+03-3.149065481D+01 2.037675983D-01-2.279759179D-04 1.315943223D-07-3.117539322D-11 0.000000000D+00-2.444042959D+04 2.008897712D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 2.449028304D+06-2.308774411D+04 7.583267350D+01-7.081385590D-03 1.490924088D-06 -1.635072430D-10 7.299122790D-15 0.000000000D+00 1.206523087D+05-4.349633110D+02 C7H5O Benzaldehide Radical C6H5-C*=O HF298=29.78 kcal Burcat G3B3 calc 2008 3 T08/08 C 7.00H 5.00O 1.00 0.00 0.00 0 105.1140000 124603.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 2.632909409D+03-1.428092610D+02 6.040207150D+00 5.656895880D-04 1.103029792D-04 -8.557225330D-08-9.238696000D-12 0.000000000D+00 1.318840817D+04 2.078103181D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 -2.174583018D+05 4.673074960D+03-3.476178720D+01 1.664478871D-01-2.063007636D-04 1.336962883D-07-3.522906830D-11 0.000000000D+00-7.827143350D+03 2.121696148D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 3.467992780D+06-1.915657536D+04 4.642779150D+01-2.862626192D-03 4.736505270D-07 -4.377598790D-11 1.715508589D-15 0.000000000D+00 1.213974331D+05-2.689594193D+02 C7H6O Benzaldehide C6H5-CH=O HF298=-9.364 kcal Burcat G3B3 calc 3 T08/08 C 7.00H 6.00O 1.00 0.00 0.00 0 106.1219400 -39178.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 1.831516222D+03-4.913217800D+01 2.661420596D+00 4.575913030D-02-1.846226613D-04 8.703733250D-07-1.184983809D-09 0.000000000D+00-6.780339040D+03 1.433693822D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 -3.056030968D+05 6.227845460D+03-4.522317450D+01 1.978534458D-01-2.434585313D-04 1.566027553D-07-4.104100510D-11 0.000000000D+00-3.467070750D+04 2.677903409D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 3.617755650D+06-2.133111276D+04 5.162249790D+01-3.917522720D-03 7.359821450D-07 -7.502491280D-11 3.157439455D-15 0.000000000D+00 1.132254436D+05-3.051545447D+02 C7H7 2,4,6-Cycloheptatriene-1-yl radical Burcat G3B3 calc HF298=67.088 kcal 3 T09/05 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 280696.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 1.503638402D+03-1.240988632D+02 7.505636420D+00-2.600193898D-02 2.743019459D-04 -5.485967750D-07 5.386028890D-10 0.000000000D+00 3.180629390D+04-3.787762660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 -2.109998842D+05 4.729392580D+03-3.614451010D+01 1.717144270D-01-2.110986885D-04 1.374226508D-07-3.647577220D-11 0.000000000D+00 1.086093918D+04 2.176611157D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 5.365073310D+06-2.553334880D+04 5.349973320D+01-4.022014490D-03 6.874631800D-07 -6.277706990D-11 2.370363109D-15 0.000000000D+00 1.801889459D+05-3.225017780D+02 C7H7 C6H5CH2 BENZYL RADICAL IUPAC Task Group on Selected Radicals 3 IU3/03 C 7.00H 7.00 0.00 0.00 0.00 0 91.13048 208000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 -0.756495439D+03 0.376311027D+02 0.366107184D+01-0.150976243D-01 0.357926180D-03 -0.107968568D-05 0.143603017D-08 0.000000000D+00 0.226915530D+05 0.128978231D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 -0.165413161D+06 0.404634790D+04-0.343823664D+02 0.173587185D+00-0.218575878D-03 0.145307561D-06-0.393164608D-10 0.000000000D+00 0.560557100D+04 0.203565978D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 0.530285955D+07-0.265513279D+05 0.567373699D+02-0.606930760D-02 0.120158407D-05 -0.125587992D-09 0.538552853D-14 0.000000000D+00 0.176378374D+06-0.345315385D+03 C7H7 Quadricyclene Appex Radical A. Burcat G3-B3LYP HF298=127.753 kcal 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 534518.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 2.422074463D+02 1.412147237D+01 2.763859989D+00 2.788534482D-02-2.934922066D-04 1.820819730D-06-2.734262143D-09 0.000000000D+00 6.243885320D+04 1.420170628D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 -2.120608964D+05 6.315605780D+03-5.833731460D+01 2.544292053D-01-3.436270240D-04 2.367415798D-07-6.515186330D-11 0.000000000D+00 3.627593270D+04 3.256392420D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 4.149339430D+06-2.213178075D+04 5.046353550D+01-2.662509770D-03 3.623249820D-07 -2.323346040D-11 4.522391870D-16 0.000000000D+00 1.883875488D+05-3.044665248D+02 C7H7 Quadricyclene Basis Radical A. Burcat G3-B3LYP HF298=138.945 kcal 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 581345.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 1.155028352D+03-7.580699830D+01 5.901502780D+00-2.085953701D-02 5.345797870D-05 5.585533650D-07-9.619381040D-10 0.000000000D+00 6.841801850D+04 3.057266526D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 -2.916842012D+05 7.467017820D+03-6.398581500D+01 2.625171319D-01-3.474780810D-04 2.360734893D-07-6.436182710D-11 0.000000000D+00 3.644018270D+04 3.592403930D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 4.195540580D+06-2.302933740D+04 5.148237170D+01-3.154932636D-03 4.835503440D-07 -3.813853480D-11 1.177548618D-15 0.000000000D+00 1.991247074D+05-3.123339525D+02 C7H7 Quadricyclene Shoulder Radical A. Burcat G3-B3LYP HF298=140.76 kcal 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 588939.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 1.105879011D+03-7.265380370D+01 5.816334370D+00-1.958169339D-02 4.302292280D-05 5.895477150D-07-9.805069070D-10 0.000000000D+00 6.932284910D+04 3.392346650D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 -2.877112754D+05 7.470931680D+03-6.448438540D+01 2.651826323D-01-3.524176140D-04 2.400556248D-07-6.556049230D-11 0.000000000D+00 3.741105910D+04 3.614975300D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 4.160321190D+06-2.285173239D+04 5.128311310D+01-3.058115277D-03 4.595303200D-07 -3.516295520D-11 1.031786620D-15 0.000000000D+00 1.989581871D+05-3.108526098D+02 C7H7O C6H5CH2O* Benzyl alcohol radical HF298=30.093 kcal Burcat G3B3 3 T10/06 C 7.00H 7.00O 1.00 0.00 0.00 0 107.1298800 125909.112 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 3.759006370D+03-2.454450093D+02 9.523386090D+00-4.366827480D-02 4.023949670D-04 -9.599605640D-07 1.067152155D-09 0.000000000D+00 1.350576023D+04-1.120046692D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 -2.772449608D+05 5.839912040D+03-4.336480350D+01 1.970024858D-01-2.429963220D-04 1.578247696D-07-4.177266480D-11 0.000000000D+00-1.303228934D+04 2.581686648D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 5.079738730D+06-2.568358515D+04 5.635087320D+01-4.090669040D-03 6.530921870D-07 -5.523730950D-11 1.919620733D-15 0.000000000D+00 1.608108126D+05-3.380363620D+02 C7H8 NORBORNADIENE HF298=212.5+/-1.57 kJ REF=ATcT A 3 T06/07 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 212500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 3.226245360D+03-2.429755164D+02 1.119424744D+01-1.029332541D-01 6.843152120D-04 -1.594798031D-06 1.823838165D-09 0.000000000D+00 2.446322328D+04-1.817291061D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 -2.375112461D+05 6.372566600D+03-5.659128470D+01 2.436761805D-01-3.171342420D-04 2.144691265D-07-5.852881710D-11 0.000000000D+00-3.099491627D+03 3.176801800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 5.009508150D+06-2.672206464D+04 5.741364000D+01-4.363331480D-03 7.552761980D-07 -6.966070290D-11 2.651079452D-15 0.000000000D+00 1.767372031D+05-3.543342470D+02 C7H8 Quadricyclene A. Burcat G3-B3LYP HF298=80.6 kcal 3 T05/04 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 337230.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 1.828067361D+02-5.950749170D+00 3.908223000D+00 7.566989670D-03-1.531704185D-04 1.239331978D-06-1.757389865D-09 0.000000000D+00 3.884316040D+04 9.544096580D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 -3.602475590D+05 8.819631630D+03-7.363792030D+01 2.916237373D-01-3.844601900D-04 2.607073372D-07-7.099673800D-11 0.000000000D+00 1.008659302D+03 4.097802610D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 4.967922840D+06-2.624272269D+04 5.603284860D+01-3.564335630D-03 5.430877810D-07 -4.248572960D-11 1.295256416D-15 0.000000000D+00 1.891156835D+05-3.464984130D+02 C7H8O C6H5CH2OH Benzyl alcohol HF298=-94.6+/-3 kJ Papina et al Russ JPC 1995 3 T10/06 C 7.00H 8.00O 1.00 0.00 0.00 0 108.1378200 -94600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 6.871367550D+02-6.420644090D+00 2.407649822D+00 5.939371840D-02-2.733152767D-04 1.136851360D-06-1.461137724D-09 0.000000000D+00-1.383637087D+04 1.693237427D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 -3.836817810D+05 7.560064570D+03-5.275879500D+01 2.203380840D-01-2.682458175D-04 1.726583554D-07-4.542882030D-11 0.000000000D+00-4.775190050D+04 3.119641570D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 5.876786050D+06-2.915620048D+04 6.132844110D+01-5.106019070D-03 8.727204000D-07 -7.931816510D-11 2.979345977D-15 0.000000000D+00 1.551622356D+05-3.726024730D+02 C7H9 C5H4(CH3)CH2* 2-methyl-4-methenyl-1-cyclopentene-3-yl Radical Burcat 3 T01/07 C 7.00H 9.00 0.00 0.00 0.00 0 93.1463600 190861.528 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 -1.775880020D+03 1.992157385D+02-3.581530130D+00 1.150050615D-01-5.388711060D-04 1.887635670D-06-2.471582243D-09 0.000000000D+00 1.995934201D+04 4.039570870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 -3.290697930D+05 6.254894650D+03-4.339124350D+01 1.918294650D-01-2.293099682D-04 1.468211552D-07-3.854690550D-11 0.000000000D+00-7.621466510D+03 2.596202795D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 7.101853110D+06-3.209527650D+04 6.270772020D+01-5.212882130D-03 9.084274640D-07 -8.479545720D-11 3.280828470D-15 0.000000000D+00 2.094222486D+05-3.866558540D+02 C7H10 C5H9-CCH Cyclopentyl-acetylene HF298=39.698 kcal Burcat G3B3 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 166096.432 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 6.710860190D+03-4.440211860D+02 1.508607272D+01-9.572490530D-02 6.433001100D-04 -1.513003932D-06 1.550899024D-09 0.000000000D+00 1.886798099D+04-3.513331530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 -3.453251890D+05 6.885052950D+03-4.817644300D+01 2.050195762D-01-2.457904883D-04 1.598131165D-07-4.270252720D-11 0.000000000D+00-1.328257457D+04 2.861060013D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 9.085790120D+06-3.890499180D+04 6.981520520D+01-6.287011460D-03 1.091498778D-06 -1.014340085D-10 3.905155510D-15 0.000000000D+00 2.492599650D+05-4.395320800D+02 C7H10 C5H4(CH3)2 5,5-dimethyl-1,3-clopentadiene HF298=19.410 kcal Burcat G3B3 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 81211.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 -4.148560740D+03 3.702062220D+02-8.623728300D+00 1.877071191D-01-9.798035610D-04 3.152547354D-06-3.884276050D-09 0.000000000D+00 6.120652730D+03 5.779004350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 -3.860473880D+05 7.082982900D+03-4.695912100D+01 1.997437639D-01-2.351956039D-04 1.494202590D-07-3.905760850D-11 0.000000000D+00-2.495938137D+04 2.788640319D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 8.168162680D+06-3.579549850D+04 6.714796140D+01-5.788653360D-03 1.006841917D-06 -9.381254360D-11 3.623303930D-15 0.000000000D+00 2.192801340D+05-4.204572350D+02 C7H10 C5H4(CH3)2 2,5-dimethyl-1,3-clopentadiene HF298=17.844 kcal G3B3 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 74659.296 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 -4.299997730D+03 4.032285310D+02-1.031805831D+01 2.216162096D-01-1.222212897D-03 3.878360650D-06-4.713241370D-09 0.000000000D+00 5.237057880D+03 6.447999400D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 -4.655106680D+05 8.271933690D+03-5.253463270D+01 2.095227916D-01-2.435023939D-04 1.528238052D-07-3.957037770D-11 0.000000000D+00-3.149350431D+04 3.126449657D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 8.173859170D+06-3.626785590D+04 6.774279280D+01-6.085126340D-03 1.080859414D-06 -1.029861447D-10 4.072138730D-15 0.000000000D+00 2.211314223D+05-4.240238840D+02 C7H10 C5H4(CH3)2 2,4-dimethyl 1,3-cyclopentadiene HF298=15.180 kcal G3B3 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 63513.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 -3.534661610D+03 3.451695220D+02-9.024232170D+00 2.118185416D-01-1.115208476D-03 3.307612680D-06-3.722028350D-09 0.000000000D+00 4.001466350D+03 5.885811880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 -5.231293860D+05 9.001435420D+03-5.459177520D+01 2.099819651D-01-2.396036107D-04 1.482005108D-07-3.796604010D-11 0.000000000D+00-3.661687250D+04 3.268825110D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 8.260558460D+06-3.676944340D+04 6.834131740D+01-6.379599390D-03 1.154047857D-06 -1.120396991D-10 4.514573900D-15 0.000000000D+00 2.228200086D+05-4.277606300D+02 C7H10 C5H4(CH3)2 2,3-dimethyl-1,3-cyclopentadiene HF298=14.793 kcal G3B3 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 61893.912 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 2.538137925D+03-1.144498523D+02 3.660303970D+00 8.480880100D-02-6.174689030D-04 2.584108652D-06-3.636108840D-09 0.000000000D+00 5.292363280D+03 6.705158040D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 -4.572731410D+05 8.505789400D+03-5.496338950D+01 2.144654029D-01-2.484146332D-04 1.554612260D-07-4.019171100D-11 0.000000000D+00-3.379067420D+04 3.263912670D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 8.150959840D+06-3.666672750D+04 6.819339840D+01-6.300517010D-03 1.133281438D-06 -1.093628505D-10 4.379376740D-15 0.000000000D+00 2.217552137D+05-4.274142820D+02 C7H10 NORBORNENE HF NIST 2001 est moments PM3 vib Shaw JCP 89, (1988)716 3 T11/01 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 90000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 -2.110637641D+03 1.533971517D+02-1.328630802D-01 4.863975890D-02-2.498040125D-04 1.163849081D-06-1.330614310D-09 0.000000000D+00 8.375290620D+03 2.709294507D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 -4.341498780D+05 9.563735690D+03-7.484596560D+01 2.914662548D-01-3.692882520D-04 2.455433015D-07-6.629713930D-11 0.000000000D+00-3.295274440D+04 4.203653500D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 6.467961440D+06-3.353420100D+04 6.767591000D+01-5.859310610D-03 1.054922465D-06 -1.015424242D-10 4.045538290D-15 0.000000000D+00 2.025035230D+05-4.263274730D+02 C7H10N2O2 Cyclo Pro-Gly C. Lifshitz & Y. Ling J. Mass. Spect. 33,(1998),25-34. 3 A03/05 C 7.00H 10.00N 2.00O 2.00 0.00 0 154.1665800 -341190.797 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 4.982021510D+03-3.379073370D+02 1.143460359D+01-3.110822196D-02 3.792792830D-04 -8.554181730D-07 8.631346830D-10 0.000000000D+00-4.318856240D+04-1.983740855D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 -6.065864650D+05 1.082545283D+04-7.003071070D+01 2.784684426D-01-3.185686280D-04 1.939859060D-07-4.869249440D-11 0.000000000D+00-9.379237720D+04 4.095718210D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 7.909249390D+06-3.989675490D+04 8.325335170D+01-7.054439010D-03 1.291850465D-06 -1.270641768D-10 5.188535810D-15 0.000000000D+00 1.867459818D+05-5.176187150D+02 C7H12 Cycloheptene HF298=-1.880 kcal Burcat G3B3 calc 3 T11/06 C 7.00H 12.00 0.00 0.00 0.00 0 96.1701800 -7865.920 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 -2.949658990D+03 2.318531649D+02-2.950221675D+00 8.613141600D-02-2.653350443D-04 6.681163690D-07-3.207992100D-10 0.000000000D+00-4.034184250D+03 3.748858950D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 -5.767826440D+05 1.081168060D+04-7.432248690D+01 2.797598922D-01-3.324053980D-04 2.121263168D-07-5.580421230D-11 0.000000000D+00-5.221245850D+04 4.250934140D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 8.406176550D+06-4.128681690D+04 7.901733090D+01-7.895094040D-03 1.491895536D-06 -1.507871720D-10 6.304662950D-15 0.000000000D+00 2.377499219D+05-5.042347950D+02 C7H13 Cycloheptanyl radical HF298=18.580 kcal Burcat G3B3 calc 3 T11/06 C 7.00H 13.00 0.00 0.00 0.00 0 97.1781200 77738.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 -7.021984200D+03 4.668376360D+02-8.711176030D+00 1.785282472D-01-8.629744120D-04 2.531809566D-06-2.678430676D-09 0.000000000D+00 5.213220210D+03 6.168004020D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 -7.073206890D+05 1.249474509D+04-7.997261930D+01 2.874987809D-01-3.321448020D-04 2.070519083D-07-5.334083010D-11 0.000000000D+00-5.059671460D+04 4.633702050D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 1.026084377D+07-4.662042210D+04 8.419198550D+01-8.338273270D-03 1.530184551D-06 -1.506038549D-10 6.147701370D-15 0.000000000D+00 2.823847174D+05-5.395394750D+02 C7H14O2 n Heptanoic (Enanthic) Acid C6H13COOH HF298=-127.7+/-3 kcal REF=Osmont 3 T07/09 C 7.00H 14.00O 2.00 0.00 0.00 0 130.1848600 -534296.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 5.890610230D+03-2.675470878D+02 4.561813740D+00 1.511145974D-01-1.039293463D-03 3.886843690D-06-5.164311750D-09 0.000000000D+00-6.688119590D+04 4.004021900D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 -7.722534310D+05 1.334692866D+04-7.956971720D+01 2.934126902D-01-3.304961050D-04 2.018713522D-07-5.117484440D-11 0.000000000D+00-1.296687632D+05 4.732509240D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 1.150313764D+07-5.130207570D+04 9.421643660D+01-9.360603180D-03 1.724386220D-06 -1.701941832D-10 6.963649220D-15 0.000000000D+00 2.363204830D+05-5.945178280D+02 C7H14O2 methyl caproate C5H11COOCH3 HF298=-120.8+/-3 kcal REF=Osmont 3 T08/09 C 7.00H 14.00O 2.00 0.00 0.00 0 130.1848600 -505427.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 2.381993119D+03-1.386963395D+02 3.125302707D+00 1.605107196D-01-1.008755703D-03 3.590334190D-06-4.608082470D-09 0.000000000D+00-6.408518670D+04 1.038480977D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 -7.385662460D+05 1.268387763D+04-7.446187170D+01 2.807330370D-01-3.120838768D-04 1.891107488D-07-4.779401110D-11 0.000000000D+00-1.234041663D+05 4.455852140D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 1.190933478D+07-5.333652070D+04 9.825889630D+01-1.131805073D-02 2.142516213D-06 -2.158226276D-10 8.984383140D-15 0.000000000D+00 2.516301782D+05-6.211280310D+02 C7H15 Neoheptanyl radical 3,3Dimethyl-1-pentyl rad HF298=0.8 kcal NIST 94 3 T11/06 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 3347.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 -6.106771740D+03 4.059936210D+02-6.660112140D+00 1.712249146D-01-5.536980970D-04 1.071060932D-06-6.149039270D-10 0.000000000D+00-4.484431060D+03 5.593706120D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 -4.881389320D+05 8.072417890D+03-4.660597300D+01 2.082844100D-01-2.360013008D-04 1.490101615D-07-3.916720790D-11 0.000000000D+00-4.078097670D+04 2.883523012D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 1.345299066D+07-5.356084200D+04 9.147005020D+01-9.835970220D-03 1.734506332D-06 -1.626734524D-10 6.307169880D-15 0.000000000D+00 3.201050330D+05-5.809223960D+02 C7H15 3,3-dimethyl-2 pentyl radical Neopentyl-2 HF298=-0.6993 kcal G3B3 3 T09/06 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 -2925.871 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 -5.971496330D+03 4.509305050D+02-1.011873616D+01 2.325874795D-01-9.365295430D-04 2.225142425D-06-2.048199461D-09 0.000000000D+00-5.421490040D+03 6.757379290D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 -5.011282920D+05 7.945101170D+03-4.311195220D+01 1.954791178D-01-2.157671878D-04 1.340412943D-07-3.490584910D-11 0.000000000D+00-4.147740140D+04 2.714410933D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 1.352208427D+07-5.386711020D+04 9.217000080D+01-1.035863316D-02 1.889163907D-06 -1.834793559D-10 7.369576100D-15 0.000000000D+00 3.211877950D+05-5.848312750D+02 C8 linear biradical singlette HF0=345.46 kcal Karton Martin Mol. Phys 2009 3 EG8/09 C 8.00 0.00 0.00 0.00 0.00 0 96.0856000 1458866.467 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 2.327604786D+03-1.528294399D+02 6.636052810D+00 1.458572906D-02 1.051877532D-04 -3.607834850D-07 3.365812630D-10 0.000000000D+00 1.733358871D+05-5.072998960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 1.349116534D+05-2.383523320D+03 1.949549067D+01-4.413189580D-03 1.941195545D-05 -1.832448904D-08 5.690009420D-12 0.000000000D+00 1.837387512D+05-7.796811850D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 9.197391410D+05-7.383793570D+03 2.769200075D+01-2.002990353D-03 4.329350620D-07 -4.897707420D-11 2.251302386D-15 0.000000000D+00 2.125576260D+05-1.367860476D+02 C8 linear Triplet HF0=358.58+/-2 kcal Karton Martin Mol. Phys 2009 3 EG8/09 C 8.00 0.00 0.00 0.00 0.00 0 96.0856000 1513802.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 2.638726087D+03-1.760547237D+02 7.283691230D+00 6.009461860D-03 1.620847554D-04 -5.273162110D-07 5.158966090D-10 0.000000000D+00 1.800062483D+05-1.115637759D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 1.438261384D+05-2.554841469D+03 2.060941212D+01-7.181021650D-03 2.308572697D-05 -2.084064675D-08 6.384645770D-12 0.000000000D+00 1.911151006D+05-8.761808650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 9.105814490D+05-7.307282180D+03 2.765001617D+01-1.990564336D-03 4.309135030D-07 -4.880932920D-11 2.245869923D-15 0.000000000D+00 2.187048457D+05-1.398199824D+02 C8H linear radical HF298=1230+/-35 kJ REF=Dorofeeva & Gurvich Thermochim Acta 3 T11/07 C 8.00H 1.00 0.00 0.00 0.00 0 97.0935400 1230000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 3.493454670D+03-3.160719767D+02 1.408720385D+01-1.305741240D-01 1.389063184D-03 -5.071532020D-06 6.707940260D-09 0.000000000D+00 1.459626449D+05-2.986617162D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 2.518319270D+05-4.717390560D+03 3.455308060D+01-3.472758910D-02 5.433966640D-05 -3.798247500D-08 1.012258844D-11 0.000000000D+00 1.664883171D+05-1.604217522D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 2.104657755D+06-1.031902943D+04 3.188870440D+01-2.238371345D-03 4.497509110D-07 -4.811808370D-11 2.118326278D-15 0.000000000D+00 2.039594707D+05-1.623510477D+02 C8H2 linear HF298=900+/-60 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991 3 T11/07 C 8.00H 2.00 0.00 0.00 0.00 0 98.1014800 900000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 5.227869240D+03-4.275501320D+02 1.688347057D+01-1.628112325D-01 1.571684524D-03 -5.428598560D-06 6.875563510D-09 0.000000000D+00 1.065232731D+05-4.256272880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 3.212739680D+05-5.702772530D+03 3.864572540D+01-3.633053320D-02 5.300639350D-05 -3.477680020D-08 8.760991000D-12 0.000000000D+00 1.315029960D+05-1.868509782D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 2.902642111D+06-1.284090218D+04 3.585237140D+01-2.398239537D-03 4.522789520D-07 -4.579586250D-11 1.922872862D-15 0.000000000D+00 1.798071249D+05-1.904450889D+02 C8H5 HCC-CH=CH-CH=C*-CCH linear HF298=809.45 kcal Burcat G3B3 3 T 5/06 C 8.00H 5.00 0.00 0.00 0.00 0 101.1253000 809453.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 7.656416140D+03-5.428816330D+02 1.744648382D+01-1.177617380D-01 1.059378413D-03 -3.390604950D-06 4.143716980D-09 0.000000000D+00 9.590802010D+04-4.293415580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 9.642392340D+04-1.405006709D+03 9.770832230D+00 5.058193230D-02-5.771244170D-05 3.798561990D-08-1.049249093D-11 0.000000000D+00 1.009612690D+05-2.427529059D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 4.608578740D+06-2.017084242D+04 4.736960330D+01-3.562165350D-03 6.384369270D-07 -6.117007600D-11 2.427962505D-15 0.000000000D+00 2.125389230D+05-2.654809662D+02 C8H5 C6H5-CC* Phenyl-Acetylenyl radical HF298=156.533 kcal Burcat G3B3 calc. 3 T12/06 C 8.00H 5.00 0.00 0.00 0.00 0 101.1253000 654934.072 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 3.364204160D+03-2.559370574D+02 1.054481405D+01-6.782473210D-02 6.043867420D-04 -1.775575052D-06 2.197871650D-09 0.000000000D+00 7.725595480D+04-1.593324514D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 -2.413853375D+05 4.846055890D+03-3.430650080D+01 1.609178593D-01-1.931619336D-04 1.219876256D-07-3.149336280D-11 0.000000000D+00 5.490609110D+04 2.101878848D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 3.815029380D+06-2.051280402D+04 4.810401520D+01-3.404803310D-03 6.017204640D-07 -5.704365230D-11 2.244112962D-15 0.000000000D+00 1.935102808D+05-2.821659545D+02 C8H6 C6H5-CCH Phenyl-Acetylene HF298=75.93 kcal Burcat G3B3 calc 3 T12/06 C 8.00H 6.00 0.00 0.00 0.00 0 102.1332400 317682.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 1.308651399D+04-9.295328450D+02 2.895261221D+01-3.211052700D-01 2.307726004D-03 -6.918176440D-06 8.115646690D-09 0.000000000D+00 3.866821350D+04-8.945429880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 5.644107030D+04-1.264689050D+02-6.518205630D+00 1.022210453D-01-1.240159967D-04 8.134176560D-08-2.191230474D-11 0.000000000D+00 3.746337780D+04 5.159782170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 4.757710480D+06-2.309043791D+04 5.268107320D+01-3.943547490D-03 7.066936470D-07 -6.792470190D-11 2.708851948D-15 0.000000000D+00 1.690723326D+05-3.124885857D+02 C8H6 Benzocyclobutene HF298=97.996 kcal REF=Burcat G3B3 calc. 3 T08/06 C 8.00H 6.00 0.00 0.00 0.00 0 102.1332400 410015.264 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 -3.969034940D+03 2.922021326D+02-3.988095940D+00 9.498857100D-02-4.633934680D-04 1.788880363D-06-2.385082401D-09 0.000000000D+00 4.628736550D+04 4.240820290D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 -2.052763934D+05 4.887375900D+03-4.042327610D+01 1.883703138D-01-2.345619261D-04 1.527442674D-07-4.041126890D-11 0.000000000D+00 2.624771895D+04 2.360850593D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 4.320372270D+06-2.297919642D+04 5.208158450D+01-3.576396230D-03 6.067123350D-07 -5.491983180D-11 2.052821416D-15 0.000000000D+00 1.784649105D+05-3.133275052D+02 C8H6O 2,3-Benzofuran Zhu & Bozzelli JPCRD 32 (2003),1713 3 T03/04 C 8.00H 6.00O 1.00 0.00 0.00 0 118.1326400 17000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 6.120571560D+02 6.744448040D+00 2.563054215D+00 2.636596846D-02-1.055846145D-04 9.657244540D-07-1.696466211D-09 0.000000000D+00-1.066252102D+02 1.629536369D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 -2.538522379D+05 5.770113450D+03-4.690478290D+01 2.112078229D-01-2.610578242D-04 1.681256173D-07-4.399891390D-11 0.000000000D+00-2.509049757D+04 2.716347421D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 4.185959670D+06-2.367817181D+04 5.554247110D+01-3.748695500D-03 6.434240390D-07 -5.904937280D-11 2.242373577D-15 0.000000000D+00 1.338140535D+05-3.341070360D+02 C8H6O2 2,3-Benzodioxin Zhu & Bozzelli JPCRD 32(2003),1713 3 T02/04 C 8.00H 6.00O 2.00 0.00 0.00 0 134.1320400 -71200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 4.313381720D+03-3.274381800D+02 1.332871424D+01-1.123469477D-01 8.992258640D-04 -2.401566381D-06 2.648149068D-09 0.000000000D+00-1.009855649D+04-2.567120176D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 -2.242010022D+05 5.108149750D+03-4.166502100D+01 2.042234071D-01-2.501254991D-04 1.599735299D-07-4.165126580D-11 0.000000000D+00-3.316079020D+04 2.439426739D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 4.271329680D+06-2.435294908D+04 5.904574240D+01-3.952243970D-03 6.891004720D-07 -6.437257600D-11 2.492938388D-15 0.000000000D+00 1.262957210D+05-3.532550880D+02 C8H6S Benzothyophene HF298=39.604+/-2. kcal REF=Burcat G3B3 3 T12/10 C 8.00H 6.00S 1.00 0.00 0.00 0 134.1992400 165703.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 3.769749240D+03-2.123033036D+02 8.207195130D+00-4.356101080D-02 4.055612810D-04 -7.536898970D-07 4.938391410D-10 0.000000000D+00 1.831821637D+04-6.041153250D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 -1.932746248D+05 4.583432560D+03-3.863427220D+01 1.921545158D-01-2.385433391D-04 1.544474231D-07-4.061192890D-11 0.000000000D+00-2.033790918D+03 2.271864992D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 4.199701130D+06-2.316687467D+04 5.525470940D+01-3.655939680D-03 6.261015450D-07 -5.731128910D-11 2.170046351D-15 0.000000000D+00 1.488479792D+05-3.293556400D+02 C8H7 n-styryl radical C6H5CH=CH* HF298=393.5 kJ Blanquart Pitsch JPC 111, 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 393500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 4.125115840D+03-2.094927147D+02 6.919117630D+00-5.949230850D-03 1.084779062D-04 1.849088061D-07-6.173413020D-10 0.000000000D+00 4.570439300D+04-1.482183196D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 -2.599626906D+05 5.656395350D+03-4.388346050D+01 2.032599302D-01-2.549882506D-04 1.667991514D-07-4.420113340D-11 0.000000000D+00 2.022075570D+04 2.589608688D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 4.801481100D+06-2.439782806D+04 5.506851990D+01-3.648724820D-03 6.134634360D-07 -5.639508860D-11 2.153062546D-15 0.000000000D+00 1.850644251D+05-3.284232060D+02 C8H7 i-styryl radical C6H5-C*=CH2 HF298=367.7 kJ REF=Burcat G3B3 calc 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 367685.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 6.042155950D+03-3.848451250D+02 1.240094262D+01-7.975163100D-02 6.554282940D-04 -1.769697863D-06 2.064973175D-09 0.000000000D+00 4.302992750D+04-2.285697915D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 -2.468126980D+05 5.311158880D+03-4.061362640D+01 1.937734786D-01-2.421370843D-04 1.583946367D-07-4.204335140D-11 0.000000000D+00 1.847594761D+04 2.422978792D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 4.904193100D+06-2.463924414D+04 5.538761350D+01-3.808503600D-03 6.532546130D-07 -6.130608180D-11 2.392227896D-15 0.000000000D+00 1.835814831D+05-3.297360680D+02 C8H7 o-styrene radical C6H4CH=CH2 HF298=96.039+/-2. kcal REF=Burcat G3B3 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 401827.176 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 5.522570820D+03-3.060966145D+02 9.254436740D+00-3.029012273D-02 2.608979227D-04 -3.593477390D-07 1.484908781D-10 0.000000000D+00 4.701692300D+04-1.119622741D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 -3.244351910D+05 6.597512370D+03-4.833969410D+01 2.113178403D-01-2.621150245D-04 1.697701659D-07-4.462661630D-11 0.000000000D+00 1.667170331D+04 2.851542614D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 4.843779610D+06-2.474940236D+04 5.538755010D+01-3.791435680D-03 6.474018630D-07 -6.049574660D-11 2.350732379D-15 0.000000000D+00 1.881485241D+05-3.309499230D+02 C8H7 1,3,5,7 CycloOctaTeraEne-1-yl HF298=120.44 kcal Burcat G3B3 calc 3 T12/05 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 503920.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 -3.904126100D+02 1.066316985D+02-1.335449830D+00 9.275834370D-02-4.804095350D-04 1.953197242D-06-2.758472681D-09 0.000000000D+00 5.795416000D+04 3.080033267D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 -1.966664151D+05 4.507119350D+03-3.594927670D+01 1.788318894D-01-2.195500695D-04 1.427273102D-07-3.787245350D-11 0.000000000D+00 3.871333860D+04 2.150521422D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 5.342922530D+06-2.646084083D+04 5.726928100D+01-4.346038890D-03 7.611285310D-07 -7.137298720D-11 2.773437294D-15 0.000000000D+00 2.112299838D+05-3.459239240D+02 C8H7 2,3,5,7 CycloOctaTeraEne-1-yl HF298=120.41 kcal Burcat G3B3 calc 3 T11/05 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 503795.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 -3.885645190D+02 1.067794767D+02-1.342807429D+00 9.279597500D-02-4.803803220D-04 1.953161915D-06-2.759078326D-09 0.000000000D+00 5.793882090D+04 3.083001847D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 -1.963764879D+05 4.501809430D+03-3.591986300D+01 1.787771657D-01-2.195037444D-04 1.427078996D-07-3.786909660D-11 0.000000000D+00 3.872275840D+04 2.148811572D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 5.344160540D+06-2.645938382D+04 5.726429800D+01-4.343132140D-03 7.603579490D-07 -7.127465860D-11 2.768550339D-15 0.000000000D+00 2.112106826D+05-3.458898090D+02 C8H7N Indole HF298=156.5+/-1.25 kJ REF=Das, Frankel et al JPCRD 22,(1993),658 3 T12/10 C 8.00H 7.00N 1.00 0.00 0.00 0 117.1479200 156500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 1.113949269D+03-3.897452120D+01 4.098666480D+00 7.978773190D-04 1.298638966D-04 1.304678337D-07-5.866793690D-10 0.000000000D+00 1.666263709D+04 1.050350076D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 -2.982294395D+05 6.442335990D+03-5.119701200D+01 2.283694080D-01-2.799008863D-04 1.785236764D-07-4.633619010D-11 0.000000000D+00-1.162751302D+04 2.944790179D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 3.880150120D+06-2.400799438D+04 5.914755020D+01-4.078610100D-03 7.291290780D-07 -6.990275440D-11 2.780182592D-15 0.000000000D+00 1.506110061D+05-3.560358940D+02 C8H8 Cubane Pentacyclo[4.2.0.0.0.0]Octane HF298=146.093+/-2. kcal Burcat G3B3 3 T12/10 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 611253.112 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 2.092050061D+03-1.026427183D+02 5.294232260D+00 1.013638518D-02-3.400893120D-04 2.295777258D-06-3.430070860D-09 0.000000000D+00 7.217724560D+04 5.817659260D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 -4.181918270D+05 1.047031777D+04-8.873867020D+01 3.448476860D-01-4.588431670D-04 3.121806169D-07-8.515578940D-11 0.000000000D+00 2.706532156D+04 4.857936220D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 4.332635490D+06-2.595612898D+04 5.907788830D+01-3.630774250D-03 5.627592090D-07 -4.499290560D-11 1.415619716D-15 0.000000000D+00 2.177534530D+05-3.677766240D+02 C8H8 Styrene C6H5-CH=CH2 HF298=35.644+/-2 kcal Burcat G3B3 3 T12/10 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 149134.496 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 2.937041949D+03-1.342910285D+02 5.105699520D+00 1.456406987D-02 5.227240270D-07 4.097428130D-07-7.219260570D-10 0.000000000D+00 1.607122922D+04 4.646653930D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 -3.690701020D+05 7.446392170D+03-5.449054930D+01 2.301474455D-01-2.843766527D-04 1.840787787D-07-4.841127700D-11 0.000000000D+00-1.753919734D+04 3.165734980D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 5.699296970D+06-2.819050808D+04 6.014748720D+01-4.296090030D-03 7.299321640D-07 -6.765642460D-11 2.605490935D-15 0.000000000D+00 1.786021908D+05-3.667518030D+02 C8H8 1,3,5,7 CycloOctaTeraEne HF298=71.13+/-0.3 kcal Dorofeeva 1986 3 T11/05 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 297600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 -4.594379830D+03 4.334944410D+02-1.111687752D+01 2.297810962D-01-1.382583626D-03 4.808009750D-06-6.230062690D-09 0.000000000D+00 3.204851990D+04 6.683845210D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 -2.252161821D+05 5.186664280D+03-4.081769810D+01 1.945314848D-01-2.367882962D-04 1.537699189D-07-4.097257890D-11 0.000000000D+00 1.081690491D+04 2.392805881D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 5.649277300D+06-2.916137258D+04 6.268376070D+01-5.394977070D-03 1.003356879D-06 -9.988417050D-11 4.117265730D-15 0.000000000D+00 2.014292307D+05-3.850165550D+02 C8H8 2,3,5,7 CycloOctaTeraEne HF298=93.077 kcal G3B3 calc Burcat 3 T11/05 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 389434.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 -3.368894350D+03 2.562305588D+02-3.779235480D+00 1.165458723D-01-5.981625940D-04 2.208426735D-06-2.921792272D-09 0.000000000D+00 4.360780650D+04 4.121027080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 -2.719004710D+05 5.723509800D+03-4.271114740D+01 1.943453522D-01-2.328642564D-04 1.490177970D-07-3.913779960D-11 0.000000000D+00 1.919330568D+04 2.529364800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 6.363721960D+06-3.067559265D+04 6.275451770D+01-5.178430590D-03 9.218400120D-07 -8.798493000D-11 3.483574640D-15 0.000000000D+00 2.230807365D+05-3.861284750D+02 C8H8 Benzocyclobutane C6H4C2H4 HF298=47.915 kcal G3B3 Burcat 3 T08/06 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 200476.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 1.570199572D+03-5.891339550D+01 3.970228060D+00 1.537042738D-02-1.806116687D-05 4.618389700D-07-7.229408350D-10 0.000000000D+00 2.217885799D+04 8.983670270D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 -4.074464990D+05 8.216805020D+03-6.019797000D+01 2.412573828D-01-2.945523640D-04 1.893408298D-07-4.964997880D-11 0.000000000D+00-1.459448910D+04 3.460428100D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 5.881268500D+06-2.991350960D+04 6.220619990D+01-4.961135770D-03 8.736088330D-07 -8.239477180D-11 3.221085080D-15 0.000000000D+00 1.947440393D+05-3.852478910D+02 C8H9 PhenylEthyl Rad C6H5CH2CH2* BURCAT G3B3 calc HF298=237.714 kJ 3 A11/04 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 237713.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 -1.716799165D+03 9.769928730D+01 1.721036180D+00 3.609605920D-02 5.670782600D-05 -1.843766930D-07 4.149353980D-10 0.000000000D+00 2.559354856D+04 2.196066977D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 -2.719022184D+05 5.791335390D+03-4.393540720D+01 2.085497758D-01-2.596632512D-04 1.711649962D-07-4.589922900D-11 0.000000000D+00 4.890777080D+02 2.600267603D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 7.109893390D+06-3.231567000D+04 6.534771570D+01-5.174977140D-03 8.382766300D-07 -7.139934980D-11 2.478657356D-15 0.000000000D+00 2.154789095D+05-4.002130560D+02 C8H9 3,5-DiMethylPhenyl HF298=266.3 kJ REF=NIST 94 3 T12/10 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 266300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 6.748347380D+03-3.902904590D+02 1.044299839D+01 6.596735970D-04-4.180829160D-05 7.414864830D-07-1.378894880D-09 0.000000000D+00 3.067520766D+04-1.975690278D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 -4.593983990D+05 8.335681600D+03-5.305495360D+01 2.113615013D-01-2.424975812D-04 1.494328733D-07-3.802283200D-11 0.000000000D+00-8.716764450D+03 3.173943060D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 7.332805000D+06-3.419439870D+04 6.692004530D+01-5.938219880D-03 1.075377090D-06 -1.045354795D-10 4.217782700D-15 0.000000000D+00 2.301256435D+05-4.141453220D+02 C8H10 1,4-dimethylbenzene para-C6H4(CH3)2 HF298=4.7 kcal Burcat G3B3 calc 3 T01/07 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 19652.248 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 -3.980941240D+03 1.962669188D+02 2.601011502D+00-1.878081579D-02 4.920478420D-04 -1.812126693D-06 2.776465444D-09 0.000000000D+00-7.568439840D+02 2.078375810D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 -4.353019800D+05 8.495953630D+03-6.084932320D+01 2.441366614D-01-2.905810330D-04 1.849227970D-07-4.841533230D-11 0.000000000D+00-3.798712310D+04 3.519442580D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 7.256414270D+06-3.606245080D+04 7.163575790D+01-6.681245630D-03 1.245060218D-06 -1.242497906D-10 5.135269470D-15 0.000000000D+00 2.097293226D+05-4.494607140D+02 C8H10 EthylBenzene C6H5CH2CH3 G3B3 calc Burcat G3B3 calc. HF298=Rossini 1945 3 A11/04 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 29790.080 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 -3.740940330D+03 2.817148738D+02-4.279981830D+00 1.263577029D-01-6.356184950D-04 2.297972179D-06-2.936900705D-09 0.000000000D+00 8.443393790D+01 4.393281760D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 -3.507522500D+05 7.259581310D+03-5.382849500D+01 2.343611246D-01-2.851427699D-04 1.847223628D-07-4.893263500D-11 0.000000000D+00-3.114607129D+04 3.128782030D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 8.132749940D+06-3.727330840D+04 7.268411310D+01-6.475429290D-03 1.119241224D-06 -1.028527304D-10 3.902605830D-15 0.000000000D+00 2.198637297D+05-4.542512530D+02 C8H12 trans-3,6-Dimethyl-1,4-cycloHexaDiene Burcat G3B3 3 T01/07 C 8.00H 12.00 0.00 0.00 0.00 0 108.1808800 52622.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 -1.326345957D+03 2.009134763D+02-4.966834990D+00 1.480448882D-01-6.521946720D-04 1.996168612D-06-2.314452809D-09 0.000000000D+00 2.983050263D+03 4.306479390D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 -5.309547690D+05 9.281529410D+03-5.930875940D+01 2.377359515D-01-2.714512190D-04 1.683845145D-07-4.327948930D-11 0.000000000D+00-3.913207070D+04 3.481808200D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 9.882779890D+06-4.401806230D+04 8.135087300D+01-7.636644990D-03 1.381309637D-06 -1.340844205D-10 5.401768650D-15 0.000000000D+00 2.640173611D+05-5.172462470D+02 C8H14 Bicyclo[2,2,2]octane CH(-CH2-CH2-)3CH B3LYP vibs PM3 Moments 3 T08/04 C 8.00H 14.00 0.00 0.00 0.00 0 110.1967600 -99035.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 -8.572688610D+03 5.621215870D+02-9.402059170D+00 1.644030977D-01-8.165975180D-04 2.584785628D-06-2.798320020D-09 0.000000000D+00-1.621454734D+04 6.479519530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 -8.130866860D+05 1.505882135D+04-1.024746683D+02 3.610998180D-01-4.290583370D-04 2.719034185D-07-7.075338420D-11 0.000000000D+00-8.264749520D+04 5.783370220D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 1.068573329D+07-5.040016980D+04 9.206810420D+01-8.847434410D-03 1.606405754D-06 -1.563699735D-10 6.312548280D-15 0.000000000D+00 2.817649637D+05-5.976148700D+02 C8H16 CycloOctane HF298=-27.339+/-2. kcal Burcat G3B3 3 T12/10 C 8.00H 16.00 0.00 0.00 0.00 0 112.2126400 -114386.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 -7.175013640D+03 4.841664590D+02-9.514401720D+00 1.943619524D-01-9.321364350D-04 2.776162717D-06-2.980322543D-09 0.000000000D+00-1.819077335D+04 6.170292510D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 -8.963957150D+05 1.561387570D+04-9.942486870D+01 3.473829880D-01-3.950473610D-04 2.430759775D-07-6.197120520D-11 0.000000000D+00-8.848298270D+04 5.668519700D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 1.290385518D+07-5.827989660D+04 1.028622960D+02-1.050665739D-02 1.937138517D-06 -1.915833778D-10 7.858572850D-15 0.000000000D+00 3.285079330D+05-6.725000900D+02 C8H16O2 cis-n-Nonanoic Acid B3LYP/6-31G(d) HF298=-132.4 kcal Osmont IJCK 39 07 3 T 7/09 C 8.00H 16.00O 2.00 0.00 0.00 0 144.2114400 -553961.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 2.871555494D+03-1.561376783D+02 3.249030710D+00 1.608366522D-01-9.842192340D-04 3.562632950D-06-4.560946250D-09 0.000000000D+00-7.005462630D+04 1.152706671D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 -8.545466910D+05 1.494215345D+04-9.157357950D+01 3.432757950D-01-3.931587410D-04 2.423374407D-07-6.174217370D-11 0.000000000D+00-1.395575087D+05 5.374464780D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 1.242169626D+07-5.650500920D+04 1.063893143D+02-1.092632757D-02 2.042006871D-06 -2.037416499D-10 8.409282160D-15 0.000000000D+00 2.629480130D+05-6.728306240D+02 C8H20Pb (C2h5)4Pb TETRAETHYLLEAD MOPAC HF298 109.6 kJ Webbook 2003 3 T 3/04 C 8.00H 20.00PB 1.00 0.00 0.00 0 323.4444000 109600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 -6.507246080D+03 6.395749650D+02-2.100603601D+01 4.588553810D-01-2.425707216D-03 7.118154730D-06-7.994781770D-09 0.000000000D+00 6.516160600D+03 1.031742671D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 -6.891903490D+05 1.247559370D+04-7.987371020D+01 3.560930300D-01-4.458866930D-04 2.998977658D-07-8.205486330D-11 0.000000000D+00-4.883808980D+04 4.616934300D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 1.544647504D+07-6.355815340D+04 1.164141112D+02-9.859657110D-03 1.662937749D-06 -1.493033351D-10 5.522199440D-15 0.000000000D+00 3.886250960D+05-7.405022540D+02 C9 linear biradical Singlet Sigma+ vib=Van Orden Chem Rev 98,(1998),2313 3 T03/09 C 9.00 0.00 0.00 0.00 0.00 0 108.0963000 1568665.479 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 2.211987993D+03-1.244002516D+02 5.549639950D+00 4.624177300D-02-1.104313095D-04 5.038639420D-07-1.034823345D-09 0.000000000D+00 1.861278385D+05-5.304062240D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 2.403653457D+05-4.264812360D+03 3.223640270D+01-3.442534270D-02 6.299937400D-05 -4.868290220D-08 1.394815385D-11 0.000000000D+00 2.052232280D+05-1.459317292D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 1.439569246D+06-9.491973170D+03 3.219261940D+01-2.589541221D-03 5.612891670D-07 -6.365742870D-11 2.932519258D-15 0.000000000D+00 2.381031902D+05-1.635937125D+02 C9H linear Radical HF298=1310+/-35. kJ REF=Dorofeeva & Gurvich Thermochim 1992 3 T11/07 C 9.00H 1.00 0.00 0.00 0.00 0 109.1042400 1310000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 3.711747320D+03-3.306128490D+02 1.463812104D+01-1.282571234D-01 1.426244978D-03 -5.239477650D-06 6.934995720D-09 0.000000000D+00 1.552972379D+05-3.136594339D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 2.483240784D+05-4.722409070D+03 3.516772620D+01-2.872536678D-02 4.735758410D-05 -3.390943950D-08 9.162223720D-12 0.000000000D+00 1.757309327D+05-1.624794192D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 2.076027606D+06-1.077302648D+04 3.521140430D+01-2.363824377D-03 4.770149430D-07 -5.121442810D-11 2.261056402D-15 0.000000000D+00 2.151246640D+05-1.798352448D+02 C9H4 Tetraethynylmethane C(CCH)4 PM3 HF298 est NIST 94 3 T08/02 C 9.00H 4.00 0.00 0.00 0.00 0 112.1280600 913785.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 4.129163320D+03-1.308089958D+02 2.916044814D+00 5.753746030D-02-2.376005016D-04 1.201579700D-06-1.934085591D-09 0.000000000D+00 1.078723722D+05 9.365077630D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 1.690090576D+05-1.525418581D+03 1.105774297D+00 8.572842310D-02-1.145514649D-04 8.217430160D-08-2.382919025D-11 0.000000000D+00 1.158814656D+05 8.166221310D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 3.919590470D+06-1.973976310D+04 4.796494730D+01-3.433692250D-03 6.173479610D-07 -5.935895300D-11 2.362841028D-15 0.000000000D+00 2.205766665D+05-2.788334914D+02 C9H7 INDENYL RADICAL BAC/MP4 calc. Melius Database AA0K HF298=68.23 kcal 3 T 9/96 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 285599.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 4.458745350D+03-2.643525620D+02 9.774533140D+00-6.620577060D-02 5.573816490D-04 -1.172037139D-06 1.030956767D-09 0.000000000D+00 3.281803990D+04-1.198495948D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 -1.319068268D+05 4.106644200D+03-4.006087150D+01 2.111475531D-01-2.723438177D-04 1.825362907D-07-4.946408400D-11 0.000000000D+00 1.513721722D+04 2.301530617D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 4.218451420D+06-2.442165498D+04 5.952813810D+01-4.221583420D-03 7.559570620D-07 -7.236725300D-11 2.867248073D-15 0.000000000D+00 1.693751593D+05-3.568145010D+02 C9H7N QUINOLINE BENZO(B)PYRIDINE, 1-BENZAZINE 3 T 5/99 C 9.00H 7.00N 1.00 0.00 0.00 0 129.1586200 200520.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 5.858255110D+03-3.927369790D+02 1.369164388D+01-1.170092810D-01 9.240211110D-04 -2.516767064D-06 2.948445654D-09 0.000000000D+00 2.293269349D+04-2.760936311D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 -2.830491597D+05 6.359912130D+03-5.165806220D+01 2.357547270D-01-2.904918427D-04 1.873868203D-07-4.928473140D-11 0.000000000D+00-5.925966170D+03 2.965114950D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 4.494325900D+06-2.696680482D+04 6.438670380D+01-4.963901900D-03 9.212076320D-07 -9.152196390D-11 3.765404780D-15 0.000000000D+00 1.732529650D+05-3.908526190D+02 C9H7N ISOQUINOLINE BENZO(B)PYRIDINE, 1-BENZAZINE 3 T 5/99 C 9.00H 7.00N 1.00 0.00 0.00 0 129.1586200 204610.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 4.472433290D+03-2.937288789D+02 1.097253248D+01-8.163398370D-02 7.033727770D-04 -1.853909403D-06 2.160720419D-09 0.000000000D+00 2.310269512D+04-1.678255459D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 -3.050539758D+05 6.690651920D+03-5.328744580D+01 2.392546427D-01-2.944580651D-04 1.896639023D-07-4.980678610D-11 0.000000000D+00-7.031253220D+03 3.059536018D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 4.516930910D+06-2.702607096D+04 6.438225390D+01-4.950892140D-03 9.167901590D-07 -9.089848270D-11 3.732738870D-15 0.000000000D+00 1.741489812D+05-3.908685400D+02 C9H8 INDENE BAC/MP4 calc. Melius Database AA0J HF298=39.23 kcal 3 T 9/96 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 164138.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 1.744269563D+03-8.263261610D+01 4.997906810D+00-5.226385280D-03 1.910023080D-04 -2.537964259D-07 2.577764526D-10 0.000000000D+00 1.766916033D+04 6.512451660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 -2.931183041D+05 6.716998420D+03-5.457836770D+01 2.425849907D-01-3.022113558D-04 1.978064484D-07-5.276602410D-11 0.000000000D+00-1.171825835D+04 3.117007753D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 5.099188180D+06-2.892892600D+04 6.552444110D+01-5.328701490D-03 9.874420450D-07 -9.788938810D-11 4.016969510D-15 0.000000000D+00 1.816172184D+05-4.017999120D+02 C9H12 TetraVinylMethane C(CH=CH2)4 PM3 HF298 est NIST 94 3 T08/02 C 9.00H 12.00 0.00 0.00 0.00 0 120.1915800 250621.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 -4.269591860D+03 2.469079426D+02 7.787968680D-01 7.428238130D-02 2.516199472D-05 -4.914838840D-07 1.092434714D-09 0.000000000D+00 2.543864490D+04 2.560715586D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 -2.849596288D+05 5.535298070D+03-3.661791800D+01 2.006089836D-01-2.419098696D-04 1.593296395D-07-4.315211430D-11 0.000000000D+00 1.492980176D+03 2.254749937D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 1.033013343D+07-4.318609830D+04 8.193514590D+01-6.358720910D-03 8.404756900D-07 -5.295616280D-11 1.079707053D-15 0.000000000D+00 2.838925729D+05-5.089426440D+02 C9H18O2 cis-n-Nonanoic Acid B3LYP/6-31G(d) HF298=-137.1 kcal REF=Osmont et al 3 T 7/09 C 9.00H 18.00O 2.00 0.00 0.00 0 158.2380200 -573626.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 -8.136383460D+02-1.548508908D+01 2.651585347D+00 1.804003978D-01-1.084211524D-03 3.858872660D-06-4.807833300D-09 0.000000000D+00-7.350624740D+04 1.662543064D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 -9.781036600D+05 1.733399763D+04-1.073400041D+02 3.995034650D-01-4.630274340D-04 2.881495517D-07-7.393691420D-11 0.000000000D+00-1.532306776D+05 6.253111420D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 1.438521636D+07-6.437124740D+04 1.197072027D+02-1.197840600D-02 2.161597386D-06 -2.081000896D-10 8.295272260D-15 0.000000000D+00 3.074635692D+05-7.605787140D+02 C9H18O6 TATP TriacetoneTriperoxide 33,66,99-hexamethyl-1,4,7-cyclonanotriperoxan 3 A07/05 C 9.00H 18.00O 6.00 0.00 0.00 0 222.2356200 -395471.680 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 -8.983038840D+03 8.568395130D+02-2.544501222D+01 3.923783830D-01-1.025489631D-03 1.390897517D-06-4.453419720D-10 0.000000000D+00-5.580805090D+04 1.250666288D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 -4.231713840D+05 5.740762420D+03-3.102960889D+01 2.451758948D-01-2.732409002D-04 1.693987614D-07-4.394875670D-11 0.000000000D+00-8.123768330D+04 1.913901503D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 1.392477978D+07-6.222851900D+04 1.295409937D+02-1.150500865D-02 2.146500542D-06 -2.146599722D-10 8.895415420D-15 0.000000000D+00 3.122113043D+05-8.140519860D+02 C9H20 N-NONANE D.W.Scott buletin 666 Bartlesville 1974 2 T 5/99 C 9.00H 20.00 0.00 0.00 0.00 0 128.2551000 -228906.640 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42342.080 -7.527507450D+05 1.453853987D+04-9.160169700D+01 3.580460820D-01-4.068209830D-04 2.455842574D-07-6.107471180D-11 0.000000000D+00-9.835568990D+04 5.366288170D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42342.080 1.385167225D+07-5.989490080D+04 1.146043343D+02-1.365865201D-02 3.431599780D-06 -4.373950790D-10 2.207813511D-14 0.000000000D+00 3.225982560D+05-7.216117510D+02 C10 cyclic? Singlet 1A'1 HF0=345.01 kcal REF=Karton et al Mol. Phys. 2009 3 EG8/09 C 10.00 0.00 0.00 0.00 0.00 0 120.1070000 1459362.814 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 5.281377070D+02-3.914941690D+01 4.316668370D+00 5.781102040D-02-8.678276520D-05 1.356724399D-07-1.714696702D-10 0.000000000D+00 1.724681057D+05 5.991958540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 1.556409145D+05-2.693062277D+03 2.177600493D+01 1.787344048D-03 1.508707770D-05 -1.693306871D-08 5.526543860D-12 0.000000000D+00 1.847116099D+05-8.834031420D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 1.146729755D+06-9.565822210D+03 3.521276350D+01-2.584864707D-03 5.577958740D-07 -6.301496760D-11 2.893195897D-15 0.000000000D+00 2.236576989D+05-1.801409586D+02 C10 linear Triplet Sigma-g HF0=412.33 kcal REF=Karton et al Mol Phys 2009 3 EG8/09 C 10.00 0.00 0.00 0.00 0.00 0 120.1070000 1741114.003 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 8.397055230D+02-6.490620290D+01 5.079950040D+00 4.648842200D-02-6.413921260D-06 -1.115174735D-07 1.117054922D-10 0.000000000D+00 2.064234984D+05 4.077469800D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 1.735591986D+05-3.011600411D+03 2.370027800D+01-2.782611777D-03 2.086814049D-05 -2.072344156D-08 6.535357560D-12 0.000000000D+00 2.200586331D+05-9.804489840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 1.134894184D+06-9.451177700D+03 3.514458040D+01-2.562561724D-03 5.536843920D-07 -6.261522280D-11 2.877273552D-15 0.000000000D+00 2.568614395D+05-1.783748925D+02 C10D8 Naphthalene-D-8 HF298=118.05 kJ REF=Chen et al JPCRD 8,(1979),527 3 T01/10 C 10.00D 8.00 0.00 0.00 0.00 0 136.2198160 118050.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 6.317977380D+03-4.240114290D+02 1.467313954D+01-1.341392679D-01 1.069991910D-03 -2.571364652D-06 2.390671162D-09 0.000000000D+00 1.273622188D+04-3.234934650D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 2.234751404D+05-1.865250558D+03-4.067005160D+00 1.222109690D-01-1.321709953D-04 7.737245420D-08-1.933929981D-11 0.000000000D+00 2.237968778D+04 2.912407249D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 1.992264730D+06-2.209247409D+04 6.704851890D+01-5.652074340D-03 1.194816996D-06 -1.327135026D-10 6.008881020D-15 0.000000000D+00 1.277411445D+05-3.992885270D+02 C10H linear radical HF298=1450+/-40. kJ REF=Dorofeeva & Gurvich Thermochim 3 T11/07 C 10.00H 1.00 0.00 0.00 0.00 0 121.1149400 1450000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 2.221090995D+03-2.501303238D+02 1.345876095D+01-1.165702181D-01 1.467430264D-03 -5.571032440D-06 7.505576990D-09 0.000000000D+00 1.715302809D+05-2.504470364D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 3.027581232D+05-5.753581410D+03 4.245338110D+01-4.253839940D-02 6.756220280D-05 -4.779289780D-08 1.285939666D-11 0.000000000D+00 1.969156557D+05-2.009684999D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 2.428150915D+06-1.237582780D+04 3.931644960D+01-2.784354163D-03 5.670490390D-07 -6.133140850D-11 2.723841970D-15 0.000000000D+00 2.410159757D+05-2.038117171D+02 C10H2 linear HF298=1120+/-80 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991, 3 T11/07 C 10.00H 2.00 0.00 0.00 0.00 0 122.1228800 1120000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 4.009490280D+03-3.636963480D+02 1.624818170D+01-1.479828391D-01 1.641290941D-03 -5.891743050D-06 7.618564510D-09 0.000000000D+00 1.320993275D+05-3.778664740D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 3.718690950D+05-6.733272320D+03 4.651844140D+01-4.408448070D-02 6.617421920D-05 -4.456306830D-08 1.149412748D-11 0.000000000D+00 1.619029332D+05-2.272447139D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 3.225085560D+06-1.489546027D+04 4.327916050D+01-2.944034356D-03 5.695662260D-07 -5.901055430D-11 2.528544511D-15 0.000000000D+00 2.168481274D+05-2.319040401D+02 C10H4Cl4 2,3,6,7-Tetrachloronaphthalene HF298=50.2 kJ NIST94 3 T04/07 C 10.00H 4.00CL 4.00 0.00 0.00 0 265.9495600 50208.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 -4.653688780D+02 8.599290700D+01-6.352030790D-01 1.266380059D-01-3.623920710D-04 1.122491086D-06-1.520786863D-09 0.000000000D+00 1.801604799D+03 2.934662198D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 -1.966977834D+05 3.698966990D+03-2.487050011D+01 1.801406721D-01-2.144317576D-04 1.321349087D-07-3.319897260D-11 0.000000000D+00-1.463885851D+04 1.617510575D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 2.461281403D+06-1.918097131D+04 6.294851430D+01-3.554285410D-03 6.663045320D-07 -6.701844810D-11 2.794481184D-15 0.000000000D+00 1.048073740D+05-3.545193580D+02 C10H7 phenyl-buta-1-ene-3-yne-4-yl C6H5-CH=CH-CC* HF298=164.32 kcal THERGAS 3 T04/06 C 10.00H 7.00 0.00 0.00 0.00 0 127.1625800 687514.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 1.273470714D+03-1.166145413D+02 6.461913040D+00 2.968499716D-02-2.066897490D-05 2.820350887D-07-3.689380880D-10 0.000000000D+00 7.991851450D+04 2.073107342D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 -3.103374924D+05 6.290220620D+03-4.373681940D+01 2.079309704D-01-2.519195788D-04 1.611298831D-07-4.212442600D-11 0.000000000D+00 5.153395500D+04 2.653484678D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 5.837048850D+06-2.909759446D+04 6.496592870D+01-5.294805840D-03 9.334690600D-07 -8.752556620D-11 3.391674340D-15 0.000000000D+00 2.476362871D+05-3.878512020D+02 C10H7 C6H4*-CH=CH-CCH 1-phenyl-2-buta-1-ene-3-yne HF298=150.72 kcal THERGAS 3 T04/06 C 10.00H 7.00 0.00 0.00 0.00 0 127.1625800 630612.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 4.783539390D+03-3.777912080D+02 1.449202310D+01-9.655534660D-02 8.366019580D-04 -2.281575045D-06 2.527528204D-09 0.000000000D+00 7.392240670D+04-2.861085486D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 -1.317562272D+05 3.386298580D+03-2.836186168D+01 1.746481645D-01-2.149808128D-04 1.400674020D-07-3.722239740D-11 0.000000000D+00 5.844278000D+04 1.769154692D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 5.938414120D+06-2.872178352D+04 6.448136520D+01-5.108131820D-03 8.953817480D-07 -8.341717760D-11 3.208416620D-15 0.000000000D+00 2.389764974D+05-3.842670810D+02 C10H8 AZULENE HF298=66.9 kcal Stull Westrum & Sinke 1969 same as Kovats 3 T 3/10 C 10.00H 8.00 0.00 0.00 0.00 0 128.1705200 279909.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20351.520 1.460878027D+03-8.137117680D+00 1.129149622D+00 7.428138490D-02-5.027224050D-04 2.510559526D-06-3.817158590D-09 0.000000000D+00 3.134925663D+04 2.042321488D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20351.520 -3.051645173D+05 7.018935890D+03-5.706468000D+01 2.512042958D-01-3.072738546D-04 1.977178991D-07-5.196591340D-11 0.000000000D+00 8.477425900D+02 3.254230880D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20351.520 5.537524030D+06-3.104862090D+04 6.949058920D+01-5.574146460D-03 1.022577045D-06 -1.004977335D-10 4.093094470D-15 0.000000000D+00 2.077808701D+05-4.283587630D+02 C10H8O NAPHTOL IR spectrum + Gaussian 94 HF NIST 97 3 T 7/98 C 10.00H 8.00O 1.00 0.00 0.00 0 144.1699200 -30794.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 -4.271804770D+02 9.192652290D+01-1.301937813D-02 5.140168880D-02 3.947047070D-05 9.569798230D-08-4.021274000D-10 0.000000000D+00-6.859066070D+03 2.759052285D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 -8.650664240D+04 2.316292927D+03-2.205531480D+01 1.542466620D-01-1.625016124D-04 9.249922040D-08-2.217194182D-11 0.000000000D+00-1.620774833D+04 1.377504331D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 5.113458320D+06-3.041141944D+04 7.258331480D+01-6.108939460D-03 1.188788511D-06 -1.237227210D-10 5.319661710D-15 0.000000000D+00 1.647632321D+05-4.422773900D+02 C10H9 1-methyl-1-indenyl Radical Lifshitz Dubnikova JPC A 108,(2004),3430 3 A03/05 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 262336.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 4.865786910D+03-2.283496143D+02 6.123975930D+00 2.244682532D-02-4.396319300D-05 7.661337900D-07-1.446371103D-09 0.000000000D+00 2.959706797D+04 9.485593710D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 -3.743473950D+05 7.583026550D+03-5.637249010D+01 2.509752048D-01-3.053497851D-04 1.958211844D-07-5.124398670D-11 0.000000000D+00-4.921554490D+03 3.260225220D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 6.641093230D+06-3.357560080D+04 7.261703630D+01-5.525914740D-03 9.698239510D-07 -9.118544110D-11 3.554144170D-15 0.000000000D+00 2.222906930D+05-4.468229140D+02 C10H9 phenyl-buta-1,3-diene-4-yl C6H5-CH=CH-CH=CH* HF298=106.24 kcal Thergas 3 T05/06 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 444508.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 -2.330527664D+03 1.037891170D+02 2.133993044D+00 6.184881000D-02-1.336104632D-04 5.143911070D-07-4.953894550D-10 0.000000000D+00 4.988806630D+04 2.255926390D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 -3.513242390D+05 7.273250940D+03-5.288261320D+01 2.440774404D-01-3.014873894D-04 1.961429438D-07-5.196683920D-11 0.000000000D+00 1.806235434D+04 3.131226971D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 6.575683940D+06-3.260975150D+04 7.135597320D+01-5.326378740D-03 8.867382890D-07 -7.979681290D-11 3.000554167D-15 0.000000000D+00 2.388250478D+05-4.308746770D+02 C10H9 1-methylene-indene Radical Lifshitz Dubnikova JPC A 108,(2004),3430 3 A03/05 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 337648.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 4.890992770D+03-3.023988623D+02 1.040338146D+01-5.978337070D-02 5.522461220D-04 -1.221937193D-06 1.188391358D-09 0.000000000D+00 3.889142180D+04-1.470393768D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 -3.230094300D+05 7.127764320D+03-5.728279870D+01 2.623541654D-01-3.275886660D-04 2.145055661D-07-5.709799240D-11 0.000000000D+00 6.830402720D+03 3.268078570D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 6.860121190D+06-3.500968970D+04 7.572448150D+01-7.096539420D-03 1.346802325D-06 -1.357900116D-10 5.643521400D-15 0.000000000D+00 2.394012816D+05-4.682655930D+02 C10H10 1,1'-bicyclo-2,4-pentadiene HF298=69.7 kcal NIST 94 3 A05/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 291624.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 -1.654390909D+03 1.118769311D+02 6.274964770D-01 9.974267540D-02-6.340976910D-04 2.656463384D-06-3.468737800D-09 0.000000000D+00 3.180857550D+04 2.496058688D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 -4.563676710D+05 1.012283050D+04-7.792781160D+01 3.226342040D-01-4.107897600D-04 2.720035146D-07-7.284516100D-11 0.000000000D+00-1.211201004D+04 4.414981300D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 6.628256430D+06-3.428327680D+04 7.476044700D+01-5.138422990D-03 8.454446750D-07 -7.362218230D-11 2.622965182D-15 0.000000000D+00 2.291551837D+05-4.596633320D+02 C10H10 2,2'-bicyclo-2,4-pentadiene HF298=69.56 kcal Melius P81BZ 3 A05/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 291055.776 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 -4.062848550D+03 2.077755786D+02 1.518739496D-02 6.831405650D-02-1.209092200D-04 2.520008933D-07 2.804795540D-10 0.000000000D+00 3.123815930D+04 2.941801529D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 -3.930492080D+05 8.571682430D+03-6.537016720D+01 2.851481825D-01-3.554058180D-04 2.335555006D-07-6.259470520D-11 0.000000000D+00-5.626357850D+03 3.743171040D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 6.905914560D+06-3.643513260D+04 7.906148410D+01-7.239042990D-03 1.346166106D-06 -1.332081413D-10 5.444921520D-15 0.000000000D+00 2.413154508D+05-4.884812990D+02 C10H10 1-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=44.2 kc 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 184932.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 -1.762719063D+02 1.117241507D+02-2.220629951D+00 1.120805330D-01-5.415210230D-04 2.130139113D-06-2.885833445D-09 0.000000000D+00 1.921629424D+04 3.388771620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 -4.538223630D+05 8.982633390D+03-6.570635320D+01 2.775221666D-01-3.373660510D-04 2.165488908D-07-5.675499890D-11 0.000000000D+00-2.062455491D+04 3.757390460D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 7.439743420D+06-3.707391630D+04 7.755961630D+01-6.134659690D-03 1.079459995D-06 -1.017547304D-10 3.976269030D-15 0.000000000D+00 2.339745247D+05-4.835557690D+02 C10H10 2-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=41.5 kc 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 173636.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 1.003688111D+03 1.718212211D+01 5.047925370D-01 7.486384360D-02-2.308957539D-04 9.146137620D-07-1.130975767D-09 0.000000000D+00 1.808033552D+04 2.313589380D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 -4.732341770D+05 9.064807680D+03-6.426474980D+01 2.702028660D-01-3.243457540D-04 2.063656754D-07-5.376239420D-11 0.000000000D+00-2.271735983D+04 3.698746110D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 7.528527480D+06-3.744765400D+04 7.805523970D+01-6.386713430D-03 1.143166096D-06 -1.097172061D-10 4.368142520D-15 0.000000000D+00 2.349250937D+05-4.865200690D+02 C10H10 3-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=41.4 kc 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 173217.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 4.121674680D+03-1.511103108D+02 3.495474250D+00 5.731265920D-02-2.397825419D-04 1.277863205D-06-1.946336503D-09 0.000000000D+00 1.862383934D+04 9.575702530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 -4.539804490D+05 8.819608700D+03-6.318994310D+01 2.678982127D-01-3.217018550D-04 2.047739215D-07-5.336682720D-11 0.000000000D+00-2.154447805D+04 3.636491850D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 7.541562560D+06-3.745623590D+04 7.802914550D+01-6.368773430D-03 1.138168422D-06 -1.090654728D-10 4.335388010D-15 0.000000000D+00 2.349608522D+05-4.863372800D+02 C10H14 3,3'-bicyclopentene C5H7-C5H7 HF298=Thergas Vib,Moment=B3LYP/6-31G(d) 3 T05/06 C 10.00H 14.00 0.00 0.00 0.00 0 134.2181600 108784.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 -5.351145110D+03 2.666578269D+02-6.798492400D-01 8.679209980D-02-2.456023952D-04 5.652155410D-07 7.928641310D-11 0.000000000D+00 8.935897110D+03 3.299721490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 -7.991383110D+05 1.513410913D+04-1.034829938D+02 3.841555010D-01-4.649460460D-04 2.981728353D-07-7.822944760D-11 0.000000000D+00-5.849033880D+04 5.877851310D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 1.012855589D+07-4.935793920D+04 9.642512200D+01-8.596988330D-03 1.549705440D-06 -1.496244686D-10 5.988115240D-15 0.000000000D+00 2.978357156D+05-6.127728380D+02 C10H15 JP-10 RADICAL AM1 unscaled calc apex position 3 S 4/01 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 105650.184 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 -3.332408930D+03 2.986120501D+02-6.337313420D+00 1.561535636D-01-8.186248850D-04 2.731731555D-06-2.968971731D-09 0.000000000D+00 9.184951160D+03 5.188220230D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 -1.104811531D+06 2.034385152D+04-1.388103590D+02 4.798872480D-01-5.865175610D-04 3.767602990D-07-9.861766970D-11 0.000000000D+00-8.236921640D+04 7.759670470D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 1.083397728D+07-5.331905390D+04 1.018129921D+02-8.788665370D-03 1.540686696D-06 -1.445586275D-10 5.618818920D-15 0.000000000D+00 3.206116430D+05-6.582677680D+02 C10H15 JP-10 RADICAL AM1 unscaled calc Tertiary rad. side position 3 S 4/01 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 96319.864 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 -6.879164980D+02 1.241446582D+02-2.027091799D+00 1.082761304D-01-5.943875370D-04 2.218412324D-06-2.507974232D-09 0.000000000D+00 8.723448110D+03 3.421507720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 -1.103770024D+06 2.040448949D+04-1.396167445D+02 4.793142930D-01-5.827874750D-04 3.729624160D-07-9.738330370D-11 0.000000000D+00-8.359352970D+04 7.803392510D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 1.086373123D+07-5.393049090D+04 1.025035975D+02-9.120480680D-03 1.621955531D-06 -1.545086670D-10 6.101331200D-15 0.000000000D+00 3.229570760D+05-6.642650340D+02 C10H15 c5h8*-c5h7 1-cyclopentene-2-Cyclopentane-1'-yl HF298=41.+/-30. kcal 3 T12/10 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 171544.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 -3.223251880D+03 2.481877109D+02-4.092395770D+00 1.788386455D-01-1.016288939D-03 3.524798290D-06-4.178220190D-09 0.000000000D+00 1.646773001D+04 4.355867930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 -7.525063870D+05 1.453130660D+04-1.005193490D+02 3.840935530D-01-4.686874110D-04 3.038029068D-07-8.049669240D-11 0.000000000D+00-4.820901690D+04 5.714560550D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 1.110432974D+07-5.240352600D+04 1.007258027D+02-8.893083450D-03 1.583274124D-06 -1.509546798D-10 5.965141510D-15 0.000000000D+00 3.243964680D+05-6.406590350D+02 C10H16,exo Exo-tetrahydrocyclopentadiene. HF298=-76.6+/-8. kJ Zehe & Jaffe JOC 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -76600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 -4.664277680D+03 3.597226390D+02-7.369653750D+00 1.711071294D-01-9.391923700D-04 3.252249350D-06-3.707274370D-09 0.000000000D+00-1.305642859D+04 5.564092350D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 -9.538507080D+05 1.822934437D+04-1.285555400D+02 4.602404670D-01-5.622709820D-04 3.629063740D-07-9.561242810D-11 0.000000000D+00-9.410731030D+04 7.161006420D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 1.167790555D+07-5.672354020D+04 1.071031764D+02-9.632546830D-03 1.715543607D-06 -1.636217696D-10 6.467752890D-15 0.000000000D+00 3.192066320D+05-6.954107480D+02 C10H16 endo Endo-tetrahydrocyclopentadiene. HF298=63.4+/-8 kJ Zehe & Jaffe 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -63400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 -4.703469320D+03 3.804451550D+02-7.958973300D+00 1.691035275D-01-9.066090710D-04 3.167364200D-06-3.632891940D-09 0.000000000D+00-1.147612261D+04 5.825886760D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 -9.093531200D+05 1.763672833D+04-1.266782757D+02 4.599800710D-01-5.661021820D-04 3.675649130D-07-9.730579430D-11 0.000000000D+00-8.951668230D+04 7.033111550D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 1.143958920D+07-5.603036100D+04 1.067733705D+02-9.541128020D-03 1.700468460D-06 -1.622462802D-10 6.414234260D-15 0.000000000D+00 3.162172364D+05-6.929407630D+02 C10H16 Adamantane(g) HF298=-135.6+/-8 kJ M. Zehe & R.Jaffe JOC 75,(2010),4387 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -135600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 -7.763745350D+03 4.236646360D+02-3.317667100D+00 2.541900269D-02 3.478302350D-04 -1.524065803D-06 2.821421991D-09 0.000000000D+00-2.024537801D+04 4.349066060D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 -9.387804710D+05 1.746025097D+04-1.228524786D+02 4.362650430D-01-5.201746100D-04 3.296443440D-07-8.570142800D-11 0.000000000D+00-9.771641000D+04 6.817797620D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 1.187521621D+07-5.820091110D+04 1.087046326D+02-1.040299642D-02 1.905947468D-06 -1.871676944D-10 7.620206590D-15 0.000000000D+00 3.208125030D+05-7.128699230D+02 C10H18 Bicyclopentyl C5H9-C5H9 HF298=-127.8 kJ REF=Webbook + NIST 94 3 T 8/09 C 10.00H 18.00 0.00 0.00 0.00 0 138.2499200 -127800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 -1.421099552D+03 2.176027100D+01 5.559024440D+00 5.625851960D-02-2.828923127D-04 1.173831093D-06-9.216761800D-10 0.000000000D+00-1.901660466D+04 7.160911790D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 -1.129042104D+06 2.142483534D+04-1.458920488D+02 5.128258360D-01-6.295837150D-04 4.087184650D-07-1.083531515D-10 0.000000000D+00-1.157176229D+05 8.198522120D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 1.253424616D+07-6.140028080D+04 1.163831898D+02-1.141581718D-02 2.109615044D-06 -2.082816404D-10 8.507891060D-15 0.000000000D+00 3.399217980D+05-7.502609350D+02 C10H20O2 cis-n-Decanoic Acid Burcat B3LYP/6-31G(d,p) HF298=-141.9 kcal Osmont 3 T 7/09 C 10.00H 20.00O 2.00 0.00 0.00 0 172.2646000 -593709.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 8.521022560D+02-5.802063460D+01 3.292520040D-01 2.348546892D-01-1.426142899D-03 4.985341060D-06-6.221786290D-09 0.000000000D+00-7.594533240D+04 2.259850382D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 -1.090603530D+06 1.920233171D+04-1.193524708D+02 4.431229630D-01-5.132150640D-04 3.193197690D-07-8.194000310D-11 0.000000000D+00-1.646401066D+05 6.894433940D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 1.597091396D+07-7.158944050D+04 1.327552278D+02-1.326517475D-02 2.397443109D-06 -2.312885567D-10 9.241020710D-15 0.000000000D+00 3.473022050D+05-8.497043130D+02 C10H22 N-DECANE D.W.Scott buletin 666 Bartlesville 1974 2 T 5/99 C 10.00H 22.00 0.00 0.00 0.00 0 142.2816800 -249533.760 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46902.640 -1.183018848D+06 2.127103844D+04-1.313401133D+02 4.822989070D-01-5.786556750D-04 3.671450740D-07-9.557529820D-11 0.000000000D+00-1.330191669D+05 7.575089670D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46902.640 9.077387930D+06-4.826984880D+04 1.080580594D+02-6.266355700D-03 1.547275132D-06 -1.954174423D-10 9.814021840D-15 0.000000000D+00 2.418142466D+05-6.635913680D+02 C11 linear SINGLETE HF0=424.268 kcal Elke Goos G3B3 + Vibs 3 EG8/09 C 11.00 0.00 0.00 0.00 0.00 0 132.1177000 1792066.171 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 -1.162313955D+03 8.618707530D+01 8.572869040D-01 1.157862908D-01-4.619798890D-04 1.374235265D-06-1.760223735D-09 0.000000000D+00 2.118295124D+05 2.016574181D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 1.710846108D+05-2.839114535D+03 2.242507443D+01 6.698081660D-03 9.063395780D-06 -1.259426314D-08 4.210053550D-12 0.000000000D+00 2.252438227D+05-9.119144820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 1.405439940D+06-1.108955372D+04 3.919184580D+01-2.934746780D-03 6.287197810D-07 -7.062038690D-11 3.227533580D-15 0.000000000D+00 2.720418489D+05-2.039181380D+02 C11H linear radical HF298=1530+/-45. kJ REF=Dorofeeva & Gurvich Thermochim 92 3 T11/07 C 11.00H 1.00 0.00 0.00 0.00 0 133.1256400 1530000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 3.056820174D+03-2.951040268D+02 1.447436891D+01-1.154463988D-01 1.485630115D-03 -5.604052660D-06 7.479138040D-09 0.000000000D+00 1.809728025D+05-2.877772851D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 3.001634614D+05-5.766996230D+03 4.310414710D+01-3.662206230D-02 6.069773190D-05 -4.380410540D-08 1.192328450D-11 0.000000000D+00 2.062013369D+05-2.032196707D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 2.399505754D+06-1.282954700D+04 4.263947120D+01-2.910099001D-03 5.944060060D-07 -6.444102680D-11 2.867285953D-15 0.000000000D+00 2.521793550D+05-2.212827669D+02 HC11N Undecanepentaynenitrile HC10-CN HF298=1270+/-100. kJ Dorofeeva Gurvich 3 T11/07 H 1.00C 11.00N 1.00 0.00 0.00 0 147.1323800 1270000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 -5.651705880D+03 2.564621353D+02 1.876289944D+00 2.410514309D-02 9.289109040D-04 -4.743815580D-06 7.319085520D-09 0.000000000D+00 1.473913821D+05 2.436095016D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 2.886736600D+05-6.024898460D+03 4.868524350D+01-4.901213730D-02 8.039442270D-05 -5.764567120D-08 1.563010106D-11 0.000000000D+00 1.750998695D+05-2.293567625D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 2.991202880D+06-1.489642116D+04 4.700951390D+01-3.416136220D-03 7.003167440D-07 -7.613710590D-11 3.395151100D-15 0.000000000D+00 2.332600951D+05-2.463336067D+02 C11H22O2 cis-n-Undecanoic Acid Burcat B3LYP/6-31G(d) HF298=-146.5 kcal Osmont 3 T 7/09 C 11.00H 22.00O 2.00 0.00 0.00 0 186.2911800 -612956.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 -2.405787838D+03 1.707471975D+02-5.311039990D+00 3.267963400D-01-2.015764857D-03 6.933062300D-06-8.708879620D-09 0.000000000D+00-7.945620680D+04 4.583234170D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 -1.209480302D+06 2.130812308D+04-1.323995330D+02 4.890268610D-01-5.659757600D-04 3.519488810D-07-9.030733000D-11 0.000000000D+00-1.770962644D+05 7.624462800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 1.699123416D+07-7.745110310D+04 1.449566778D+02-1.454269239D-02 2.693367893D-06 -2.666521090D-10 1.092977691D-14 0.000000000D+00 3.781714370D+05-9.290608160D+02 C11H24 N-UNDECANE TRC 10/1975 2 T 5/99 C 11.00H 24.00 0.00 0.00 0.00 0 156.3082600 -270286.400 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51463.200 -1.414609949D+06 2.508860204D+04-1.545373088D+02 5.602534050D-01-6.831134610D-04 4.398324080D-07-1.161148169D-10 0.000000000D+00-1.538024784D+05 8.866980310D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51463.200 1.584298461D+07-6.551034980D+04 1.290624474D+02-1.200300106D-02 2.951101989D-06 -3.670844840D-10 1.811980374D-14 0.000000000D+00 3.499540490D+05-8.073857820D+02 C11N Cyano Undecyl Radical HF298=1500+/-150. kJ REF=Dorofeeva & Gurvich 3 T11/07 C 11.00N 1.00 0.00 0.00 0.00 0 146.1244400 1500000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 -1.930060203D+04 1.214190944D+03-2.419287842D+01 3.585488780D-01-1.113384773D-03 1.180610006D-06 5.621965020D-10 0.000000000D+00 1.719684333D+05 1.285287964D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 1.720473059D+05-4.331292970D+03 4.197344050D+01-4.047823410D-02 6.925939250D-05 -5.001656570D-08 1.349112343D-11 0.000000000D+00 1.944278351D+05-1.877232388D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 2.645606190D+06-1.331893117D+04 4.345275310D+01-3.338204140D-03 7.031460240D-07 -7.798919560D-11 3.530361830D-15 0.000000000D+00 2.520014282D+05-2.218290274D+02 C12 linear singlet Sigma+g HF0=453.+/-3 kcal Burcat linear estimation 3 T 8/09 C 12.00 0.00 0.00 0.00 0.00 0 144.1284000 1913745.218 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 -7.648820900D+02 5.469020630D+01 2.013882278D+00 1.066139326D-01-3.442092410D-04 9.467445400D-07-1.215733255D-09 0.000000000D+00 2.262559487D+05 1.636788308D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 1.856391602D+05-3.187397660D+03 2.533079050D+01 4.773473670D-03 1.497861254D-05 -1.837780785D-08 6.133289230D-12 0.000000000D+00 2.410890221D+05-1.057836378D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 1.380980739D+06-1.170027171D+04 4.270666150D+01-3.158719184D-03 6.813656200D-07 -7.694933780D-11 3.531974460D-15 0.000000000D+00 2.890959255D+05-2.232141362D+02 C12 linear Triplet HF0=465.+/-3 kcal Burcat linear estimation 3 T 8/09 C 12.00 0.00 0.00 0.00 0.00 0 144.1284000 1964115.860 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 -4.397389940D+02 2.681349375D+01 2.977293558D+00 9.129731740D-02-2.313072741D-04 5.904976830D-07-7.983085940D-10 0.000000000D+00 2.323778944D+05 1.389627899D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 2.114013009D+05-3.644684370D+03 2.811378149D+01-1.890206705D-03 2.338975611D-05 -2.385508005D-08 7.579594940D-12 0.000000000D+00 2.492412855D+05-1.201348049D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 1.377011228D+06-1.157340856D+04 4.263126530D+01-3.134184285D-03 6.768827050D-07 -7.651869880D-11 3.515074470D-15 0.000000000D+00 2.944226203D+05-2.211957024D+02 O-C12D9 Biphenyl -D-9 Radical HF298=386.5 REF=Burcat Zeleznik McBride NASA 1985 3 T 1/10 C 12.00D 9.00 0.00 0.00 0.00 0 162.2553180 386500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 1.885583457D+03-1.403178094D+02 8.266930330D+00-3.717274470D-02 6.016891130D-04 -1.229115386D-06 7.396934440D-10 0.000000000D+00 4.324767660D+04-2.240385962D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 2.524196685D+05-2.527146267D+03 1.701111764D+00 1.240678074D-01-1.285827254D-04 7.224797890D-08-1.751598452D-11 0.000000000D+00 5.671018200D+04 2.934846148D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 2.153620819D+06-2.466682897D+04 7.766082020D+01-6.810649910D-03 1.463329294D-06 -1.643289855D-10 7.498956360D-15 0.000000000D+00 1.722761088D+05-4.573533180D+02 C12D10 Biphenyl -D-10 HF298=138.41 kJ REF=Burcat Zeleznik McBride 1984 3 T12/09 C 12.00D 10.00 0.00 0.00 0.00 0 164.2694200 138410.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 1.926317242D+03-1.376133611D+02 8.026530330D+00-3.094076920D-02 5.305892620D-04 -8.775180500D-07 2.253182184D-10 0.000000000D+00 1.336579115D+04-3.484080460D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 2.874610623D+05-2.797638531D+03 1.028317503D+00 1.324873699D-01-1.392057613D-04 7.976005400D-08-1.973282039D-11 0.000000000D+00 2.843709430D+04 2.119282031D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 2.397505954D+06-2.652960706D+04 8.178184730D+01-7.198710450D-03 1.540616646D-06 -1.725266137D-10 7.856651120D-15 0.000000000D+00 1.526908308D+05-4.873613700D+02 C12H linear HF298=1670 kJ REF=Dorofeeva & Gurvich Thermochim. Acta (1992),53 3 T11/07 C 12.00H 1.00 0.00 0.00 0.00 0 145.1363400 1670000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 2.357860457D+03-2.603106181D+02 1.424983167D+01-1.129224301D-01 1.571693340D-03 -6.042318380D-06 8.144492480D-09 0.000000000D+00 1.973605827D+05-2.656247764D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 3.542359440D+05-6.792816620D+03 5.037439200D+01-5.040907980D-02 8.087876300D-05 -5.767734990D-08 1.561896721D-11 0.000000000D+00 2.273579811D+05-2.416197888D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 2.751957728D+06-1.443169279D+04 4.674419120D+01-3.330546470D-03 6.844299150D-07 -7.455755330D-11 3.330076780D-15 0.000000000D+00 2.780679979D+05-2.452616534D+02 C12H2 linear HF298=1340.+/-100 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991 3 T11/07 C 12.00H 2.00 0.00 0.00 0.00 0 146.1442800 1340000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 4.272345300D+03-3.914271410D+02 1.780789250D+01-1.573879274D-01 1.839378166D-03 -6.679547680D-06 8.672467970D-09 0.000000000D+00 1.579837553D+05-4.204211750D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 4.261189470D+05-7.813394680D+03 5.457466340D+01-5.221542500D-02 7.977928720D-05 -5.461869500D-08 1.429580103D-11 0.000000000D+00 1.925565387D+05-2.687266248D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 3.547422280D+06-1.695579996D+04 5.071015710D+01-3.491526440D-03 6.872369260D-07 -7.227037350D-11 3.136362330D-15 0.000000000D+00 2.539198409D+05-2.734001634D+02 C12H4Cl4O2 1,3,6,8 Tetra-Chloro-Dibenzo Dioxin JPC 107 (2003),2848 3 T 8/03 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -128700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41467.422 7.201763120D+03-4.175173020D+02 1.162930670D+01 1.295022278D-02 4.181004880D-04 -1.177260708D-06 1.126699685D-09 0.000000000D+00-1.901939953D+04-1.919045392D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41467.422 -2.165758025D+05 4.086179370D+03-2.792987458D+01 2.170548191D-01-2.566465152D-04 1.563562340D-07-3.882382230D-11 0.000000000D+00-3.883008530D+04 1.797118254D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41467.422 2.217029481D+06-2.140006822D+04 7.649766620D+01-4.151625760D-03 7.956620510D-07 -8.168963200D-11 3.470558600D-15 0.000000000D+00 9.136192620D+04-4.309930080D+02 C12H4Cl4O2 1,3,6,8 Tetrachlorodibenzodioxin Janoshck Comb. Flame 145,(2006),282 3 T 6/06 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -174100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 7.217446560D+03-4.180666530D+02 1.160032259D+01 1.367297295D-02 4.118791130D-04 -1.152100890D-06 1.085155155D-09 0.000000000D+00-2.447578375D+04-1.915652581D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 -2.175301386D+05 4.083422130D+03-2.778614218D+01 2.162794367D-01-2.552257090D-04 1.552004135D-07-3.846973250D-11 0.000000000D+00-4.429673650D+04 1.790076804D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 2.237665533D+06-2.145739380D+04 7.652444430D+01-4.159197900D-03 7.969849500D-07 -8.182094880D-11 3.476180860D-15 0.000000000D+00 8.628191500D+04-4.312878120D+02 C12H4Cl4O2 1,3,7,9 Tetrachlorodibenzodioxin Janoshck Comb. Flame 145,(2006),282 3 T 6/06 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -174130.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 7.300152330D+03-4.180127940D+02 1.150188000D+01 1.577025015D-02 3.939271820D-04 -1.084273303D-06 9.900040940D-10 0.000000000D+00-2.447428649D+04-1.888372540D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 -2.171031930D+05 4.081745920D+03-2.780857835D+01 2.163913663D-01-2.554191544D-04 1.553529946D-07-3.851574530D-11 0.000000000D+00-4.428621860D+04 1.790577518D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 2.234399294D+06-2.145178265D+04 7.652376780D+01-4.159667750D-03 7.971807730D-07 -8.184965970D-11 3.477691390D-15 0.000000000D+00 8.623724290D+04-4.313276650D+02 C12H4CL4O2 2,3,7,8 Tetra-Chloro-Dibenzo Dioxin Dorofeeva JPC 107 (2003), 2848 3 T 8/03 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -136100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 5.018192140D+03-2.604811129D+02 7.642708890D+00 5.697596850D-02 1.462718227D-04 -2.872262591D-07-5.590492780D-11 0.000000000D+00-2.038531439D+04-3.554091920D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 -2.008414735D+05 3.820725250D+03-2.662470206D+01 2.140791652D-01-2.530147130D-04 1.540785037D-07-3.824570080D-11 0.000000000D+00-3.843960900D+04 1.712195276D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 2.214482640D+06-2.140256552D+04 7.653007450D+01-4.171810000D-03 8.011489410D-07 -8.239975140D-11 3.506187720D-15 0.000000000D+00 9.046784320D+04-4.321963430D+02 C12H4CL5O2 pentachlorospiro[1,3-benzodioxole-2,1'-cyclohexa[2,5]diene]-4'yl 3 T 6/06 C 12.00H 4.00O 2.00CL 5.00 0.00 0 357.4224600 -95550.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 3.665328360D+03-1.192485517D+02 2.836630067D+00 1.545512428D-01-4.527437480D-04 1.482876077D-06-2.036456377D-09 0.000000000D+00-1.649086135D+04 1.708458312D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 -2.062338501D+05 4.178924730D+03-2.911125169D+01 2.368515050D-01-2.913771378D-04 1.837022282D-07-4.697590560D-11 0.000000000D+00-3.560784040D+04 1.882030133D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 1.808510054D+06-2.014369981D+04 7.849151670D+01-3.723197290D-03 6.958265170D-07 -6.972243360D-11 2.895051297D-15 0.000000000D+00 8.629579710D+04-4.343549940D+02 C12H4Cl5O2 2,4-dichloro-6-(2,4,6-dichlorophenoxy)-phenol RADICAL G3MP2B3 calc 3 T 6/06 C 12.00H 4.00O 2.00CL 5.00 0.00 0 357.4224600 -125900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 3.448425050D+03-1.564005258D+02 5.810900920D+00 1.165968491D-01-1.546471428D-04 3.486381270D-07-4.368086020D-10 0.000000000D+00-2.026780314D+04 8.462993530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 -1.468707378D+05 3.049842730D+03-2.011424648D+01 2.099393201D-01-2.588755184D-04 1.637457755D-07-4.200246190D-11 0.000000000D+00-3.436228150D+04 1.437260761D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 1.948949361D+06-1.936188604D+04 7.592352330D+01-3.500507340D-03 6.473433440D-07 -6.422405390D-11 2.642322343D-15 0.000000000D+00 7.927427860D+04-4.132627000D+02 C12H4CL6O2 trichlorophenyl-1-quinol-3,5 hexadiene,2,4,6 trichloro2,2ether 3 T 6/06 C 12.00H 4.00O 2.00CL 6.00 0.00 0 392.8751600 -201950.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 3.272690850D+03-1.491329442D+02 5.526885340D+00 1.367010066D-01-1.927725448D-04 2.826314113D-07-1.554103226D-10 0.000000000D+00-2.992361641D+04 8.885812220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 -7.043446730D+04 1.807040061D+03-1.199449492D+01 1.999510315D-01-2.494058651D-04 1.596500450D-07-4.142722830D-11 0.000000000D+00-3.822438220D+04 9.934418960D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 1.981075004D+06-1.953896813D+04 7.899232530D+01-3.509257430D-03 6.461039040D-07 -6.379706570D-11 2.611995017D-15 0.000000000D+00 7.031528840D+04-4.281759600D+02 C12H5Cl5O2 2,4-dichloro-6-(2,4,6-trichlorophenoxy)-phenol G3MP2B3 calc Janoshck 3 T 6/06 C 12.00H 5.00O 2.00CL 5.00 0.00 0 358.4304000 -265590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 1.412348543D+03 1.669751390D+01-1.563120707D-01 1.685640957D-01-3.449498550D-04 7.300027380D-07-7.550507480D-10 0.000000000D+00-3.751333330D+04 3.059295915D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 -1.077546680D+05 2.343709275D+03-1.743463366D+01 2.110476898D-01-2.644871411D-04 1.699765185D-07-4.416288550D-11 0.000000000D+00-4.781847630D+04 1.235125366D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 2.708160777D+06-2.138120944D+04 7.860610490D+01-3.259495700D-03 5.496468320D-07 -4.955202060D-11 1.847326648D-15 0.000000000D+00 7.532420090D+04-4.348073780D+02 C12H6Cl2O 1,6-DiChloroDibenzoFuran Zhu & Bozzelli JPCRD 32 (2003),1713-1735. 3 T03/04 C 12.00H 6.00CL 2.00O 1.00 0.00 0 237.0808400 5200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 3.272938200D+03-2.195308573D+02 8.343914690D+00-1.767911848D-04 3.329314840D-04 -6.511226440D-07 4.059816640D-10 0.000000000D+00-2.438051701D+03-5.220941220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 -3.098903226D+05 6.345115490D+03-4.805278320D+01 2.545562532D-01-3.058977547D-04 1.909292059D-07-4.858487330D-11 0.000000000D+00-3.120495291D+04 2.822616845D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 3.934546960D+06-2.707726786D+04 7.613681930D+01-4.806967500D-03 8.813460050D-07 -8.674702740D-11 3.543103100D-15 0.000000000D+00 1.451817420D+05-4.494113120D+02 C12H6Cl2O2 1,6-DiChloroDibenzoDioxin Zhu & Bozzelli JPCRD 32 (2003),1713-1735. 3 T02/04 C 12.00H 6.00CL 2.00O 2.00 0.00 0 253.0802400 -89300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 3.195646640D+03-1.774203395D+02 7.506600510D+00 1.268887651D-02 3.369871740D-04 -7.322623420D-07 4.792658890D-10 0.000000000D+00-1.427908506D+04-1.100944654D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 -2.859118702D+05 5.789930370D+03-4.381531280D+01 2.511933854D-01-3.004251604D-04 1.866000114D-07-4.727132510D-11 0.000000000D+00-4.048132840D+04 2.598494097D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 3.932355850D+06-2.747207937D+04 7.942876700D+01-4.925281540D-03 9.080407570D-07 -8.987706740D-11 3.691279550D-15 0.000000000D+00 1.350910848D+05-4.667801340D+02 C12H7 Acenaphtylenyl radical HF298=525.3 kJ REF=Blanquart &Pitsch 3 T01/08 C 12.00H 7.00 0.00 0.00 0.00 0 151.1839800 525300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 6.093492750D+03-3.708555080D+02 1.213602010D+01-8.783235380D-02 7.188040450D-04 -1.560798961D-06 1.330484393D-09 0.000000000D+00 6.170844140D+04-2.426117449D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 -3.132842880D+05 6.868154890D+03-5.609174290D+01 2.600976243D-01-3.176820390D-04 2.020911363D-07-5.233904870D-11 0.000000000D+00 3.059123860D+04 3.164298120D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 4.720515380D+06-2.876440414D+04 7.078276170D+01-4.905868720D-03 8.788791080D-07 -8.444921680D-11 3.366628970D-15 0.000000000D+00 2.212817185D+05-4.330745840D+02 C12H8 Acenaphtylene HF298=259.7+/-4.6 kJ CRC Handbook REF=Blanquart 3 T01/08 C 12.00H 8.00 0.00 0.00 0.00 0 152.1919200 259700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 6.125427300D+03-3.608414810D+02 1.146031069D+01-7.328051910D-02 5.882021590D-04 -1.057873359D-06 6.648027850D-10 0.000000000D+00 2.973474020D+04-2.198856790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 -3.504502460D+05 7.662684160D+03-6.214523720D+01 2.793906598D-01-3.413814520D-04 2.178382927D-07-5.661786740D-11 0.000000000D+00-4.876861520D+03 3.486015240D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 5.564986070D+06-3.216808640D+04 7.553851460D+01-5.413033090D-03 9.623561910D-07 -9.173468300D-11 3.627283440D-15 0.000000000D+00 2.099414902D+05-4.672374340D+02 C12H8O p-dibenzo-dioxine hf298 Dorofeeva JPC 107 (2003), 2848. 3 T 8/03 C 12.00H 8.00O 2.00 0.00 0.00 0 184.1907200 -50100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 -4.066160210D+02 2.818490566D+01 3.521621740D+00 1.872633784D-02 2.551919316D-04 -4.695209430D-07 2.952742473D-10 0.000000000D+00-9.531884880D+03 1.438685890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 -3.765034490D+05 7.744986190D+03-6.002703070D+01 2.856349785D-01-3.432350790D-04 2.159491388D-07-5.556420130D-11 0.000000000D+00-4.358280260D+04 3.418698110D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 5.215014850D+06-3.301658160D+04 8.313860450D+01-6.283026000D-03 1.187366183D-06 -1.201183666D-10 5.029310500D-15 0.000000000D+00 1.744690042D+05-5.072116100D+02 C12H26 N-DODECANE TRC 10/1975 2 T 5/99 C 12.00H 26.00 0.00 0.00 0.00 0 170.3348400 -290871.680 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 56023.760 -1.583387502D+07 2.318455011D+05-1.301084838D+03 3.729278890D+00-5.271624900D-03 3.786419430D-06-1.083032706D-09 0.000000000D+00-1.147286089D+06 7.267799460D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 56023.760 -3.430560260D+06-1.980348190D+04 9.213423780D+01 9.023954470D-03-2.219973580D-06 2.770463188D-10-1.372073196D-14 0.000000000D+00 4.381869880D+04-5.248191040D+02 C13H9 Phenalene Benzonaphtene Radical HF298=264.3 kJ Janoshck & Rossi 2008 3 T06/07 C 13.00H 9.00 0.00 0.00 0.00 0 165.2105600 264300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 8.118028160D+03-5.135550250D+02 1.576635271D+01-1.312503959D-01 1.052485521D-03 -2.649969997D-06 2.762143751D-09 0.000000000D+00 3.052029706D+04-3.587886830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 -4.148014180D+05 8.657598540D+03-6.845284690D+01 3.051748370D-01-3.702953000D-04 2.349351657D-07-6.075444110D-11 0.000000000D+00-9.249861500D+03 3.855171030D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 6.387658290D+06-3.608039670D+04 8.360259440D+01-6.031306200D-03 1.069333837D-06 -1.016836729D-10 4.011904070D-15 0.000000000D+00 2.329586616D+05-5.175016100D+02 C13H10 Fluorene HF298=175.0+/-1.5 kJ REF=Rakus & Verevkin 1994 3 T11/07 C 13.00H 10.00 0.00 0.00 0.00 0 166.2185000 175000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 3.535188510D+03-2.209005181D+02 8.351638040D+00-2.386549705D-02 3.516279660D-04 -5.382418750D-07 3.641981170D-10 0.000000000D+00 1.868551026D+04-6.894820150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 -4.651243670D+05 9.811900290D+03-7.635280920D+01 3.313139530D-01-4.114661140D-04 2.667489873D-07-7.025289100D-11 0.000000000D+00-2.523672376D+04 4.284551130D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 7.494447100D+06-3.927168230D+04 8.695326060D+01-6.974402680D-03 1.239964147D-06 -1.072730610D-10 3.588518890D-15 0.000000000D+00 2.427124090D+05-5.414037660D+02 C13H10 Phenalene Benzonaphtene HF298=189.4 kJ Janoshck and Rossi 2008 3 T06/07 C 13.00H 10.00 0.00 0.00 0.00 0 166.2185000 189400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 5.991000440D+03-4.174060440D+02 1.456718756D+01-1.183274059D-01 1.027898939D-03 -2.780769221D-06 3.179283830D-09 0.000000000D+00 2.102380110D+04-3.001495686D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 -4.835959730D+05 9.681200730D+03-7.305158680D+01 3.142787811D-01-3.746003320D-04 2.351977139D-07-6.045817960D-11 0.000000000D+00-2.331717151D+04 4.133723800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 7.391147110D+06-4.030122630D+04 8.934453460D+01-7.025611530D-03 1.274149713D-06 -1.240003182D-10 5.007852690D-15 0.000000000D+00 2.495263177D+05-5.577734140D+02 C14H6N6O12 trans-HexaNitroStilbene (HNS) HF298=238.4 kJ Maranz and Amertrout 3 A 8/05 C 14.00H 6.00N 6.00O 12.00 0.00 0 450.2306800 238400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 7.428609660D+03-6.594848450D+02 1.921105028D+01 9.536736120D-02-6.835355700D-05 9.280239120D-07-1.921120039D-09 0.000000000D+00 2.214827691D+04-4.844072700D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 -6.182717800D+05 1.129345362D+04-7.153799300D+01 4.211113360D-01-4.740413700D-04 2.694612316D-07-6.232022250D-11 0.000000000D+00-3.144946127D+04 4.282975510D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 -1.323373898D+06-2.688631881D+04 1.306897335D+02-1.141603560D-02 2.565264385D-06 -2.947326071D-10 1.362698952D-14 0.000000000D+00 1.417212635D+05-7.386151710D+02 C14H12 t-Stilbene C6H5-CH=CH-C6H5 HF298=223.3 kJ Maranz & Amertrout JCEng.Data 3 A 8/05 C 14.00H 12.00 0.00 0.00 0.00 0 180.2450800 223300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 4.103776720D+03-3.103340588D+02 1.195018715D+01-2.582149656D-02 3.195307680D-04 -1.008703099D-07-5.717031610D-10 0.000000000D+00 2.387350493D+04-1.970133447D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 -3.371309790D+05 7.858837290D+03-6.398836650D+01 3.148698866D-01-3.830914180D-04 2.465587391D-07-6.498802700D-11 0.000000000D+00-1.103939044D+04 3.640106490D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 7.821067180D+06-4.325577560D+04 9.914582860D+01-8.224047220D-03 1.544005746D-06 -1.549957767D-10 6.437603700D-15 0.000000000D+00 2.690865496D+05-6.131504450D+02 C14H14 BiBenzyl C6H5-CH2CH2-C6H5 Burcat G3B3 calc 3 T 5/04 C 14.00H 14.00 0.00 0.00 0.00 0 182.2609600 135600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 -3.600227110D+03 1.744828384D+02 3.278407950D+00 5.866950290D-02-1.175658044D-04 9.085341360D-07-1.295000216D-09 0.000000000D+00 1.158470911D+04 2.159424226D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 -5.392574680D+05 1.153216199D+04-8.786169510D+01 3.827970090D-01-4.729311040D-04 3.073218182D-07-8.128295630D-11 0.000000000D+00-3.841424750D+04 4.979756640D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 1.002163109D+07-4.985862230D+04 1.056178959D+02-8.003196680D-03 1.380728960D-06 -1.273179935D-10 4.857265380D-15 0.000000000D+00 3.006404442D+05-6.588389610D+02 n-C14H30 n-Tetradecane TRC 10/75 HF298=-332.1+/-1.8 kJ Prosen & Rossini 1945 2 T 2/10 C 14.00H 30.00 0.00 0.00 0.00 0 198.3880000 -332100.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65144.880 -1.691930679D+06 3.079060429D+04-1.928895104D+02 7.073264000D-01-8.651750660D-04 5.564301820D-07-1.466757718D-10 0.000000000D+00-1.883644650D+05 1.100191071D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65144.880 1.504040242D+06-3.585004240D+04 1.209602445D+02 1.701511451D-03-2.195485192D-07 1.964713332D-11-9.452395710D-16 0.000000000D+00 1.355806368D+05-7.109002900D+02 n-C15H32 n-PentaDecane TRC 10/75 HF298=-354.8+/-2 Prosen & Rossini J Res NBS 2 T 2/10 C 15.00H 32.00 0.00 0.00 0.00 0 212.4145800 -354800.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69705.440 -3.681393330D+06 6.008594350D+04-3.595473070D+02 1.186110804D+00-1.554775040D-03 1.053151013D-06-2.871562003D-10 0.000000000D+00-3.310945160D+05 2.025327225D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69705.440 3.362611350D+06-4.143679870D+04 1.290834342D+02 4.088888970D-03-1.046669079D-06 1.445058283D-10-8.152459310D-15 0.000000000D+00 1.675365237D+05-7.636422100D+02 C16H29O2 palmitoleate rad C6H13CH=CHC7H14C(O)O* HF298=-83.3 kcal REF=Catoire 3 T 9/08 C 16.00H 29.00O 2.00 0.00 0.00 0 253.4002600 -348527.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 1.071779302D+04-7.062111540D+02 1.589967874D+01 1.973701700D-01-1.334664358D-03 5.292765220D-06-6.907234330D-09 0.000000000D+00-4.680464230D+04-4.043819330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 -1.655839793D+06 2.917957536D+04-1.798676305D+02 6.605697650D-01-7.572231990D-04 4.684335190D-07-1.201064749D-10 0.000000000D+00-1.836368286D+05 1.031357395D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 2.304062867D+07-1.081469668D+05 2.039880990D+02-2.375376888D-02 4.667325240D-06 -4.864640510D-10 2.086193175D-14 0.000000000D+00 5.872248440D+05-1.315549256D+03 C16H31O2 palmitat-oxy rad calc C15H31C(O)O* HF298=313.6 kcal REF=Catoire 3 T 7/08 C 16.00H 31.00O 2.00 0.00 0.00 0 255.4161400 -475302.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 1.473655589D+04-9.780741640D+02 2.177482161D+01 1.578120302D-01-1.179235317D-03 4.943145480D-06-6.521002670D-09 0.000000000D+00-6.134846850D+04-6.679721580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 -1.833422688D+06 3.206773850D+04-1.959414529D+02 7.025280390D-01-8.014787650D-04 4.939118880D-07-1.262544300D-10 0.000000000D+00-2.126644544D+05 1.121668166D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 2.464837058D+07-1.150873512D+05 2.141581390D+02-2.516998431D-02 4.943551570D-06 -5.152294270D-10 2.209835416D-14 0.000000000D+00 6.136221410D+05-1.387386876D+03 C16H33 Hexadecyl secondry radical Bozzelli-THERM Rough Approximation 2 S05/01 C 16.00H 33.00 0.00 0.00 0.00 0 225.4332200 -181669.280 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 1.827083553D+06-1.950059770D+04 8.939625110D+01-5.605686890D-02 2.493302389D-04 -2.503181615D-07 8.488360950D-11 0.000000000D+00 6.947478810D+04-4.582974610D+02 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 6.443724500D+07-2.144224469D+05 3.136586982D+02-8.394163950D-02 2.284531144D-05 -3.194913360D-09 1.793002595D-13 0.000000000D+00 1.298892346D+06-2.091135437D+03 C16H34 Hexadecane-n NIST 94 Thergas Bozzelli-THERM Rough Approximation 2 S 5/01 C 16.00H 34.00 0.00 0.00 0.00 0 226.4411600 -374509.840 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 4.728669390D+06-5.460779630D+04 2.518403493D+02-4.252167510D-01 6.993759680D-04 -5.256682290D-07 1.512889624D-10 0.000000000D+00 2.205521194D+05-1.397478825D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 6.222594360D+07-2.080574798D+05 3.060130671D+02-7.633945790D-02 2.061691656D-05 -2.879523588D-09 1.617069880D-13 0.000000000D+00 1.235212182D+06-2.042370604D+03 C17H31O2 cis-methylpalmitoleate C0 rad C6H13CH=CHC7H14C(O)OCH2* Burcat B3LYP 3 T 7/08 C 17.00H 31.00O 2.00 0.00 0.00 0 267.4268400 -378600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 -5.204962660D+01-6.057857360D+01 2.739379878D+00 3.110868205D-01-1.655424053D-03 5.624209460D-06-6.828090100D-09 0.000000000D+00-5.312364650D+04 1.782013860D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 -1.659353086D+06 2.874517956D+04-1.756257150D+02 6.620958280D-01-7.503681730D-04 4.586874160D-07-1.162339982D-10 0.000000000D+00-1.861661937D+05 1.008929610D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 2.351089622D+07-1.096415468D+05 2.097200867D+02-2.161682288D-02 4.058879540D-06 -4.072213050D-10 1.691299764D-14 0.000000000D+00 5.915040120D+05-1.348278545D+03 C17H33O2 Margarate rad C16H33COO8 HF298=-118.3+/-3. kcal REF=Catoire C&F 2008 3 T10/08 C 17.00H 33.00O 2.00 0.00 0.00 0 269.4427200 -494967.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 1.547442731D+04-1.031386760D+03 2.294334948D+01 1.661602680D-01-1.232027863D-03 5.151748780D-06-6.758275740D-09 0.000000000D+00-6.396025220D+04-7.191095740D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 -1.943029719D+06 3.401620510D+04-2.081708608D+02 7.464951260D-01-8.527201400D-04 5.270694530D-07-1.351452796D-10 0.000000000D+00-2.244153885D+05 1.189392234D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 2.712383336D+07-1.249403057D+05 2.295218330D+02-2.681962814D-02 5.235460930D-06 -5.429057230D-10 2.318641598D-14 0.000000000D+00 6.705330310D+05-1.492089238D+03 C17H36 n-HeptaDecane TRC 10/75 HF298=-393.9+/-2.4 Prosen & Rossini J Res NBS 2 T 2/10 C 17.00H 36.00 0.00 0.00 0.00 0 240.4677400 -393900.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 78784.720 -2.797045177D+06 4.786995630D+04-2.921014579D+02 1.017257424D+00-1.278662821D-03 8.390864360D-07-2.244232454D-10 0.000000000D+00-2.778792471D+05 1.654348616D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 78784.720 3.285515520D+06-4.657435890D+04 1.498396474D+02-8.844140460D-04 6.743040260D-07 -1.186954593D-10 7.248538750D-15 0.000000000D+00 1.862008200D+05-8.877747260D+02 C18H12 Naphtacene HF298=302. kJ Slyden & Liebman Chem rev 2001 estim 3 T11/05 C 18.00H 12.00 0.00 0.00 0.00 0 228.2878800 302000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 1.772605792D+03-1.243165633D+02 6.527132740D+00 1.268414314D-02 2.453352656D-04 4.022089550D-08-6.832986810D-10 0.000000000D+00 3.260311720D+04 1.668504263D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 -5.493157210D+05 1.144995331D+04-8.990067580D+01 4.051589740D-01-4.859655850D-04 3.056087142D-07-7.852827420D-11 0.000000000D+00-1.823513929D+04 4.987378240D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 8.695990800D+06-4.958505920D+04 1.152885314D+02-8.516721900D-03 1.533249381D-06 -1.481405282D-10 5.940793500D-15 0.000000000D+00 3.125064971D+05-7.228596880D+02 C18H12 Triphenylene HF298=278.0. kJ Sivaramakhrishnan et al private comm. 3 T11/05 C 18.00H 12.00 0.00 0.00 0.00 0 228.2878800 278000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 -1.729392286D+03 4.951991430D+01 4.813607860D+00 1.610700793D-02 3.035871487D-04 -3.463393970D-07-4.969820110D-12 0.000000000D+00 2.900652897D+04 1.120053948D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 -6.018109730D+05 1.227879570D+04-9.434118450D+01 4.160185280D-01-4.998256330D-04 3.143949052D-07-8.072870740D-11 0.000000000D+00-2.507274621D+04 5.245537540D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 8.728047010D+06-4.950265020D+04 1.149352524D+02-8.308113140D-03 1.477838961D-06 -1.410717565D-10 5.589762960D-15 0.000000000D+00 3.093010819D+05-7.198565180D+02 C18H15N Triphenylamine HF298=327.+/-4.2 kJ REF=Steele JCT 10,(1978),441 3 T 8/09 C 18.00H 15.00N 1.00 0.00 0.00 0 245.3184400 327000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 -7.310551310D+03 3.836143090D+02-1.464624382D+00 1.212965403D-01-1.903002150D-04 5.826755860D-07-2.720155895D-10 0.000000000D+00 3.285113080D+04 4.033266120D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 -6.384478870D+05 1.328354327D+04-9.974738460D+01 4.474267360D-01-5.420223500D-04 3.470186800D-07-9.098414280D-11 0.000000000D+00-2.449792299D+04 5.600407540D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 1.126205507D+07-6.025061900D+04 1.333390849D+02-1.207908671D-02 2.286071314D-06 -2.304661439D-10 9.594562130D-15 0.000000000D+00 3.792024180D+05-8.372945540D+02 C18H29O2 Linoleneate rad calc C2H5CH=CHCH2CH=CHCH2CH=CHC7H14C(O)O* REF=Catoire 3 T 9/08 C 18.00H 29.00O 2.00 0.00 0.00 0 277.4216600 -132632.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 8.321484580D+03-5.521863810D+02 1.497503495D+01 1.974372457D-01-1.229543785D-03 5.027573500D-06-6.748974950D-09 0.000000000D+00-2.193417308D+04-3.175189490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 -1.609664117D+06 2.858966515D+04-1.781612992D+02 6.740256370D-01-7.699661880D-04 4.739384160D-07-1.208405365D-10 0.000000000D+00-1.551596670D+05 1.022012679D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 2.321882097D+07-1.096129788D+05 2.107569630D+02-2.222670534D-02 4.256090030D-06 -4.344748920D-10 1.831509142D-14 0.000000000D+00 6.198941300D+05-1.353277114D+03 C18H31O2 Linoleatoxy rad calc C5H11CH=CHCH2CH=CHC7H14C(O)O* REF=Catoire 3 T 9/08 C 18.00H 31.00O 2.00 0.00 0.00 0 279.4375400 -258152.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 6.800522430D+03-4.485382270D+02 1.233353766D+01 2.435533716D-01-1.523333388D-03 5.835921140D-06-7.531078300D-09 0.000000000D+00-3.751967920D+04-2.087272621D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 -1.777203789D+06 3.145755136D+04-1.954049539D+02 7.235127580D-01-8.352500120D-04 5.178493040D-07-1.326321868D-10 0.000000000D+00-1.837209396D+05 1.118490727D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 2.376178658D+07-1.116896655D+05 2.139302549D+02-2.201531607D-02 4.172715900D-06 -4.221750140D-10 1.765633507D-14 0.000000000D+00 6.173031470D+05-1.374063035D+03 C18H33O2 Oleatoxy rad C7H15CH=CHC8H16C(O)O* HF298=-92.8 kcal REF=Catoire C&F 3 T 7/08 C 18.00H 33.00O 2.00 0.00 0.00 0 281.4534200 -388275.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 1.105042045D+04-7.297397400D+02 1.772170591D+01 2.135925825D-01-1.444061643D-03 5.761587100D-06-7.515843300D-09 0.000000000D+00-5.239077600D+04-4.566262140D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 -1.945337312D+06 3.421876550D+04-2.110439449D+02 7.650791520D-01-8.797000510D-04 5.438504460D-07-1.390098187D-10 0.000000000D+00-2.125075751D+05 1.206076764D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 2.533582118D+07-1.185494658D+05 2.240740944D+02-2.342821212D-02 4.449092690D-06 -4.510169420D-10 1.889797439D-14 0.000000000D+00 6.427480240D+05-1.445630387D+03 C18H34 1-Octadecyne TRC 10/54 2 T 4/07 C 18.00H 34.00 0.00 0.00 0.00 0 250.4625600 -123679.040 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74726.240 -6.360621600D+07 7.218895330D+05-3.293768770D+03 7.935230430D+00-1.000043948D-02 6.536917030D-06-1.729287877D-09 0.000000000D+00-3.635654320D+06 1.895485494D+04 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74726.240 5.486029160D+07-1.871809374D+05 2.875245787D+02-6.289247830D-02 1.684118301D-05 -2.350353779D-09 1.323664065D-13 0.000000000D+00 1.130055872D+06-1.896797001D+03 C18H35O2 Stearyl rad C17H35COO* calc Catoire HF298=-123.0 kcal 3 T 8/08 C 18.00H 35.00O 2.00 0.00 0.00 0 283.4693000 -514632.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 1.810662121D+04-1.247529667D+03 3.036439404D+01 1.453839975D-01-1.186966458D-03 5.274674300D-06-7.168998130D-09 0.000000000D+00-6.682569530D+04-9.996607080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 -1.921319358D+06 3.373431570D+04-2.033240418D+02 7.486766630D-01-8.539158480D-04 5.285868860D-07-1.358729427D-10 0.000000000D+00-2.266357302D+05 1.171379267D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 2.851277759D+07-1.300006968D+05 2.402584027D+02-2.765648878D-02 5.382797910D-06 -5.568109010D-10 2.373076732D-14 0.000000000D+00 6.980976030D+05-1.552206777D+03 C18H36 1-Octadecene TRC 10/54 2 T 4/07 C 18.00H 36.00 0.00 0.00 0.00 0 252.4784400 -289030.720 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 75906.128 -2.769820977D+06 4.275776650D+04-2.457942616D+02 8.748797670D-01-1.075414694D-03 7.060557810D-07-1.892523555D-10 0.000000000D+00-2.450755788D+05 1.411831869D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 75906.128 4.445194060D+07-1.841847746D+05 2.988589383D+02-5.445964060D-02 5.816724820D-06 6.619576450D-12-2.762587896D-14 0.000000000D+00 1.068083094D+06-1.977063572D+03 C18H38 n-Octadecane TRC 10/75 HF298=-99.08+/-0.65 kcal REF=Prosen and Rossi 2 T 4/07 C 18.00H 38.00 0.00 0.00 0.00 0 254.4943200 -414550.720 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 83345.280 -2.297606823D+06 4.111956900D+04-2.559675944D+02 9.293067730D-01-1.138802701D-03 7.315422550D-07-1.926339009D-10 0.000000000D+00-2.481291510D+05 1.454264424D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 83345.280 4.362508910D+06-5.154976880D+04 1.610369724D+02-2.616829917D-03 1.223036035D-06 -2.012033482D-10 1.207855623D-14 0.000000000D+00 2.120233965D+05-9.579766280D+02 C19H40 n-NanoDecane TRC 10/75 HF298=-435.1+/-2.9 kJ Prosen & Rossin 1945 2 T 2/10 C 19.00H 40.00 0.00 0.00 0.00 0 268.5209000 -435100.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 87905.840 -1.657205397D+06 3.263928130D+04-2.119969948D+02 8.242608830D-01-9.785612370D-04 6.102974590D-07-1.566747493D-10 0.000000000D+00-2.097694416D+05 1.208773973D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 87905.840 -1.666510837D+06-3.730886200D+04 1.519819458D+02 6.432028730D-03-1.276751995D-06 1.537013463D-10-8.114110840D-15 0.000000000D+00 1.137825131D+05-8.820550660D+02 C20H10 CORANNULENE Burcat AM1 HF298=473.7+/-7.3 kj 3 A 5/05 C 20.00H 10.00 0.00 0.00 0.00 0 250.2934000 463700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 3.179486920D+03-2.158297189D+02 8.784901350D+00-4.796946480D-02 6.877701990D-04 -1.374806852D-06 9.237781340D-10 0.000000000D+00 5.272175860D+04-7.058936060D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 -5.155206520D+05 1.013334577D+04-7.801382980D+01 3.504981710D-01-3.845332990D-04 2.230270620D-07-5.353522100D-11 0.000000000D+00 6.968325670D+03 4.359729920D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 8.326299200D+06-5.092561730D+04 1.179195096D+02-9.994960990D-03 1.925679492D-06 -1.986811592D-10 8.479135240D-15 0.000000000D+00 3.381817830D+05-7.458383220D+02 C20H12 Perylene HF298=306.0+/-0.8 kJ Naas et al Angew Chem Int ed 35,(1995),1735 3 T11/05 C 20.00H 12.00 0.00 0.00 0.00 0 252.3092800 306017.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 4.331323690D+03-2.878440529D+02 1.154430714D+01-6.295360980D-02 9.096541600D-04 -2.343611982D-06 2.635934396D-09 0.000000000D+00 3.319216910D+04-1.560054503D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 -5.291240510D+05 1.155367692D+04-9.469708040D+01 4.436874760D-01-5.434847650D-04 3.476594070D-07-9.073074930D-11 0.000000000D+00-1.812675300D+04 5.214879600D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 7.372902570D+06-4.831790410D+04 1.220333427D+02-9.196565800D-03 1.734820837D-06 -1.750640993D-10 7.308950700D-15 0.000000000D+00 3.001362454D+05-7.580187740D+02 C20H39O2 Archidic rad C19H39COO* calc Catoire HF298=-554.+/-25 kJ 3 T 9/09 C 20.00H 39.00O 2.00 0.00 0.00 0 311.5224600 -554000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 4.495804850D+03-2.636619513D+02 6.318024040D+00 4.396146050D-01-2.839696097D-03 1.017940484D-05-1.296724164D-08 0.000000000D+00-7.549292460D+04 8.901348200D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 -2.127352131D+06 3.730929150D+04-2.265202680D+02 8.348177480D-01-9.539460460D-04 5.912600100D-07-1.520846737D-10 0.000000000D+00-2.485755794D+05 1.299444663D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 3.166399980D+07-1.442642903D+05 2.662152841D+02-3.017115901D-02 5.840904550D-06 -6.015751430D-10 2.554538036D-14 0.000000000D+00 7.768549110D+05-1.724574782D+03 C20H42 n-Eicosane TRC 10/75 HF298=-455.8+/-3.1 kJ Prosen & Rossini 1945 2 T 7/07 C 20.00H 42.00 0.00 0.00 0.00 0 282.5474800 -455800.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 92466.400 -2.515293741D+06 4.531767170D+04-2.835175824D+02 1.032527025D+00-1.267313524D-03 8.138069580D-07-2.139600017D-10 0.000000000D+00-2.731303980D+05 1.607751501D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 92466.400 5.215466620D+05-4.518854750D+04 1.661253843D+02 3.180483870D-03-3.047291599D-07 1.097374340D-11 1.409122339D-16 0.000000000D+00 1.584522626D+05-9.736424390D+02 C21H44 n-Uneicosan TRC 10/75 HF298=-113.9 kcal REF=NIST 94 2 T 2/10 C 21.00H 44.00 0.00 0.00 0.00 0 296.5740600 -476557.600 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 97022.776 4.793360150D+05 1.148838770D+04-1.532431426D+02 8.492656040D-01-1.219018614D-03 9.341927840D-07-2.924576486D-10 0.000000000D+00-1.041607492D+05 8.251847760D+02 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 97022.776 -9.894315400D+08 2.613237795D+06-2.603150095D+03 1.466672712D+00-4.122205270D-04 5.896533030D-08-3.366968930D-12 0.000000000D+00-1.703306040D+07 1.905400009D+04 C22H14 Pentacene HF298=387. kJ Slyden & Liebman Chem rev 2001 3 T11/05 C 22.00H 14.00 0.00 0.00 0.00 0 278.3465600 387000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 2.727918935D+03-1.951192939D+02 8.527648040D+00 9.565112230D-03 3.313000830D-04 -8.068426610D-09-8.551811330D-10 0.000000000D+00 4.218912380D+04-5.551282450D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 -6.415024880D+05 1.336594427D+04-1.053904338D+02 4.810774350D-01-5.749533710D-04 3.601091480D-07-9.219538180D-11 0.000000000D+00-1.730890311D+04 5.803109100D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 1.009299154D+07-5.867350000D+04 1.384762951D+02-1.019990677D-02 1.848517980D-06 -1.798202770D-10 7.260455450D-15 0.000000000D+00 3.721928020D+05-8.710109120D+02 C24CL12 PerChloroCORONENE PM3 HF298=146.6 kJ ESTIMATED 3 T 8/03 C 24.00CL 12.00 0.00 0.00 0.00 0 713.6892000 146600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 -2.931324989D+04 2.248326000D+03-5.962766600D+01 1.042239627D+00-5.363632480D-03 1.634035565D-05-2.067263912D-08 0.000000000D+00 9.247436940D+02 2.675464885D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 -1.087486467D+05 6.433080850D+02 7.871071130D+00 2.048673786D-01-1.886480271D-04 8.183111970D-08-1.294838999D-11 0.000000000D+00 3.660389610D+03-3.432487740D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 -3.510192490D+05-2.445877018D+04 1.241632401D+02-7.288682490D-03 1.621652143D-06 -1.874692738D-10 8.760888230D-15 0.000000000D+00 1.210929848D+05-6.874539190D+02 C24H12 CORONENE AM1 HF298=307.5+/-10 kJ Chickos et al J Chem Thermo 34,(2002) 3 T 8/03 C 24.00H 12.00 0.00 0.00 0.00 0 300.3520800 307500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 -6.954094190D+02-2.833972449D+01 6.016401240D+00-1.049987188D-02 6.323878080D-04 -1.328586862D-06 9.663161370D-10 0.000000000D+00 3.239197340D+04 4.954457850D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 -6.172987910D+05 1.183957629D+04-8.904941200D+01 4.035587430D-01-4.334074440D-04 2.464788196D-07-5.813426080D-11 0.000000000D+00-2.056137947D+04 4.949891320D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 1.032704675D+07-6.219746880D+04 1.427143168D+02-1.232405258D-02 2.385475016D-06 -2.471841636D-10 1.059037873D-14 0.000000000D+00 3.827786490D+05-9.088507370D+02 C24H18 1,3,5 TriPhenyl-Benzen HF298=89.24 kcal 3 T11/05 C 24.00H 18.00 0.00 0.00 0.00 0 306.3997200 373380.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 -7.286038610D+03 4.252643860D+02-3.458608410D+00 1.973347332D-01-6.813293990D-04 2.478705331D-06-2.902222441D-09 0.000000000D+00 3.722410570D+04 4.917485910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 -1.050057385D+06 2.059157305D+04-1.483680719D+02 6.206169020D-01-7.555411330D-04 4.805638120D-07-1.244902040D-10 0.000000000D+00-5.350162540D+04 8.257931730D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 1.241119090D+07-6.866346650D+04 1.580745647D+02-1.130250686D-02 1.981961970D-06 -1.861728443D-10 7.249672290D-15 0.000000000D+00 4.288089680D+05-9.912784900D+02 C24H20Pb TetraPhenylLead HF298=674+/-15 kJ REF=Simoes estim Webbook 3 T 8/09 C 24.00H 20.00PB 1.00 0.00 0.00 0 515.6156000 674000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 -1.356510477D+04 9.736731310D+02-2.081656881D+01 5.041052330D-01-2.501429298D-03 7.679542650D-06-8.762991560D-09 0.000000000D+00 7.033091930D+04 1.190942317D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 -1.012909212D+06 1.934684037D+04-1.308042081D+02 5.746298070D-01-6.696520990D-04 4.142932280D-07-1.058675559D-10 0.000000000D+00-1.395833125D+04 7.463883760D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 1.253177328D+07-7.493712430D+04 1.772986534D+02-1.700648070D-02 3.388433240D-06 -3.576640640D-10 1.551252496D-14 0.000000000D+00 4.967314540D+05-1.102560197D+03 C25H20 TetraPhenyl-Methane C(C6H5)4 HF298=393.+/-6.3 kJ Kanaan JCT 1972 3 T08/09 C 25.00H 20.00 0.00 0.00 0.00 0 320.4263000 393000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 -1.541616470D+04 9.990118510D+02-1.776672898D+01 3.805785010D-01-1.777118257D-03 5.940609280D-06-7.419724270D-09 0.000000000D+00 3.735616480D+04 1.108136713D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 -6.761515560D+05 1.370942690D+04-9.997596330D+01 4.726756910D-01-5.272058620D-04 3.175437250D-07-7.964020410D-11 0.000000000D+00-2.024506073D+04 5.703182900D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 1.651343194D+07-8.432212840D+04 1.772413567D+02-1.564772121D-02 2.927162017D-06 -2.936502034D-10 1.221107223D-14 0.000000000D+00 5.278847550D+05-1.124778291D+03 C25H52 n-Pentacosane Thergas/NIST 94 HF298=-558.56 kJ 2 T 2/10 C 25.00H 52.00 0.00 0.00 0.00 0 352.6803800 -558560.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -7.034127040D+06 7.784538900D+04-3.500138530D+02 1.083306338D+00-1.149696114D-03 6.658752360D-07-1.626819355D-10 0.000000000D+00-4.691776970D+05 2.074326677D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 5.386129200D+07-2.067004428D+05 3.548065200D+02-5.765041310D-02 1.529184015D-05 -2.127553017D-09 1.196910232D-13 0.000000000D+00 1.169059750D+06-2.308068134D+03 C30H10 Half-Buckminsterfullerene Yu Sumathi Green JACS 126(39),(2004),12685 3 T12/07 C 30.00H 10.00 0.00 0.00 0.00 0 370.4004000 1139303.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 7.267777650D+02-7.395278570D+01 5.634798580D+00-4.588844930D-03 6.906541830D-04 -1.076640415D-06 2.551914999D-10 0.000000000D+00 1.318793962D+05 6.802939110D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 -6.348410530D+05 1.376129774D+04-1.173665886D+02 5.599725050D-01-6.738017890D-04 4.180515320D-07-1.055812281D-10 0.000000000D+00 7.177082130D+04 6.302702930D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 5.581568170D+06-5.016010370D+04 1.467588178D+02-9.371295850D-03 1.762147524D-06 -1.776680039D-10 7.422186750D-15 0.000000000D+00 3.983387140D+05-9.104821710D+02 C30H62 n-Triacotane Thergas/NIST 94 est HF298=-662.05+/-10. kJ 2 T 2/10 C 30.00H 62.00 0.00 0.00 0.00 0 422.8132800 -662050.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -8.553747210D+06 9.469739350D+04-4.258881560D+02 1.313416575D+00-1.397562301D-03 8.108396490D-07-1.983175970D-10 0.000000000D+00-5.684228960D+05 2.519339874D+03 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 6.455789860D+07-2.476088698D+05 4.252432910D+02-6.963718150D-02 1.850917481D-05 -2.577572505D-09 1.450726751D-13 0.000000000D+00 1.401290025D+06-2.769276887D+03 C32H13 OVALENYL Radical HF298=158.59 kcal THERM Ovalene -Napht1 and Napht 2 3 T12/07 C 32.00H 13.00 0.00 0.00 0.00 0 397.4456200 663540.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 -8.336850700D+02-1.094964218D+01 6.004048200D+00-1.558612807D-02 9.785543060D-04 -2.201981797D-06 1.654524488D-09 0.000000000D+00 7.368471350D+04 1.019999673D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 -7.807104280D+05 1.541550988D+04-1.227654018D+02 5.800778280D-01-6.728144650D-04 4.059824280D-07-1.002775210D-10 0.000000000D+00 5.364434000D+03 6.674871820D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 8.778121680D+06-6.399484760D+04 1.702678504D+02-1.233946797D-02 2.357029575D-06 -2.412379903D-10 1.021990501D-14 0.000000000D+00 4.230871820D+05-1.066178252D+03 C32H14 Ovalene HF298=100.+/-3. kcal Yu Sumathi Green JACS 126(39),(2004),12685 3 T12/07 C 32.00H 14.00 0.00 0.00 0.00 0 398.4535600 418400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 -1.293176543D+03 2.196721549D+01 5.041081860D+00-9.402658680D-04 8.595533980D-04 -1.760090334D-06 1.086755118D-09 0.000000000D+00 4.409360870D+04 1.255757988D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 -8.173248350D+05 1.619548767D+04-1.287540796D+02 5.990790010D-01-6.959561490D-04 4.212512440D-07-1.044033015D-10 0.000000000D+00-2.756862393D+04 6.978799040D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 9.627283490D+06-6.741939720D+04 1.750337035D+02-1.284970385D-02 2.441095632D-06 -2.485875055D-10 1.048351909D-14 0.000000000D+00 4.143368350D+05-1.101877759D+03 C70 FULLERENE, FOOTBALLENE HF298=2652+/-34 kJ Kolesov et al J Chem Thermo 2003 3 T 1/03 C 70.00 0.00 0.00 0.00 0.00 0 840.7490000 2652000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 -2.523873455D+03 3.762648660D+01 1.013164685D+01-2.536314210D-01 3.255047920D-03 -8.052923480D-06 7.066304250D-09 0.000000000D+00 3.107852356D+05 1.318890603D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 -1.369565189D+06 2.748888688D+04-2.361616009D+02 1.064531120D+00-1.217396106D-03 7.030871040D-07-1.648539942D-10 0.000000000D+00 1.902868453D+05 1.231786442D+03 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 -6.212767350D+06-5.321113830D+04 2.473713773D+02-1.571900800D-02 3.478985130D-06 -4.002268180D-10 1.862269589D-14 0.000000000D+00 5.354307000D+05-1.528372462D+03 HCl+ Hydrochloric acid cation Hf298=1143.81+/-.005 kJ; REF=ATcT A 2005 2 T 1/09 H 1.00CL 1.00E -1.00 0.00 0.00 0 36.4600914 1143810.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.284 3.899233940D+04-5.745842790D+02 6.862021300D+00-9.740913440D-03 1.417687066D-05 -9.121302060D-09 2.248032666D-12 0.000000000D+00 1.392512229D+05-1.521786751D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.284 5.866496710D+05-2.051351396D+03 5.521500100D+00-1.938100565D-04 2.763671675D-08 -1.715090495D-12 2.072671097D-16 0.000000000D+00 1.494530752D+05-1.211120593D+01 HOCL Karton Parthiban Martin JPC A 2009 HF298=-18.20+/-0.14 kcal 3 T 3/09 H 1.00O 1.00CL 1.00 0.00 0.00 0 52.4600400 -76148.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 3.177976360D+02-1.775888891D+01 4.334763270D+00-1.814812279D-03-1.389025517D-05 1.660852533D-07-3.158940269D-10 0.000000000D+00-1.032614136D+04 4.055014060D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 -1.674463913D+04 4.591694760D+02-4.447314340D-01 1.784648144D-02-2.428842802D-05 1.698094296D-08-4.696242190D-12 0.000000000D+00-1.230824479D+04 2.809849233D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 7.730621240D+05-2.665594429D+03 7.789166640D+00-2.819145177D-05-3.475605270D-08 7.201449150D-12-4.406983670D-16 0.000000000D+00 5.989822470D+03-2.127732072D+01 HCLO2 Karton Parthiban and Martin JPC A 2009 HF298=5.0+/-0.4 kcal 3 T01/09 CL 1.00O 2.00H 1.00 0.00 0.00 0 68.4594400 20920.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 5.634603950D+02-5.914890500D+01 6.808994320D+00-4.240291320D-02 3.663548490D-04 -1.251074834D-06 1.649990924D-09 0.000000000D+00 1.175787047D+03-9.224146070D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 -3.009263526D+03 2.247458389D+02 7.592528370D-01 2.331030553D-02-3.280500110D-05 2.312244109D-08-6.410374300D-12 0.000000000D+00 2.101999371D+02 2.461110478D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 6.351006590D+05-2.569636619D+03 1.011927395D+01 6.180759330D-05-5.766535620D-08 1.006135496D-11-5.809718810D-16 0.000000000D+00 1.599580558D+04-2.954444968D+01 HClO3 Karton Parthiban and Martin JPC A 2009 HF298=-2.6+/-0.3 kcal 3 T12/08 H 1.00CL 1.00O 3.00 0.00 0.00 0 84.4588400 -10878.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 -1.340777420D+03 4.066804740D+01 5.324435740D+00-4.502321590D-02 5.659682570D-04 -2.236894345D-06 3.204185810D-09 0.000000000D+00-3.203275740D+03 7.574415260D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 -1.955023953D+04 3.931715300D+02-4.302596750D-01 3.485088280D-02-4.758475800D-05 3.254659930D-08-8.821774690D-12 0.000000000D+00-4.674543790D+03 3.112911813D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 5.147090860D+05-2.899917267D+03 1.340135299D+01-5.784596850D-05-3.044579556D-08 6.890636290D-12-4.326616110D-16 0.000000000D+00 1.274954014D+04-4.766942970D+01 HCLO4 Karton Parthiban and Martin JPC A 2009 HF298=-0.1+/-1 kcal 3 T12/08 CL 1.00O 4.00H 1.00 0.00 0.00 0 100.4582400 -418.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 3.651007630D+03-2.952026373D+02 1.396276159D+01-1.494743545D-01 1.157155490D-03 -3.721452350D-06 4.599946980D-09 0.000000000D+00-8.992728320D+02-2.744174779D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 -4.710938870D+03 2.801013029D+02-1.765413786D+00 4.557060390D-02-5.914630760D-05 3.851237780D-08-1.001130816D-11 0.000000000D+00-2.709966615D+03 3.579756730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 3.764674820D+05-3.499543630D+03 1.673062574D+01-1.680506159D-04-8.300030590D-09 4.465979850D-12-3.224408800D-16 0.000000000D+00 1.606547339D+04-6.905472820D+01 ClI Iodine Chloride HF298=17.39+/-0.041 kJ ATcT A 2005 3 T 3/09 I 1.00CL 1.00 0.00 0.00 0.00 0 162.3571700 17390.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 -1.423477783D+03 7.616928570D+01 2.258424795D+00 1.994530046D-03 1.017549410D-04 -5.579398800D-07 9.068990900D-10 0.000000000D+00 6.726756320D+02 1.518299538D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 1.173881125D+04-3.016498736D+02 5.648946630D+00-2.388030167D-03 2.951800707D-06 -1.890075248D-09 4.965602650D-13 0.000000000D+00 2.248904608D+03-2.773296142D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 -7.308585330D+06 2.356595831D+04-2.566741551D+01 1.958773016D-02-6.721141370D-06 1.140159941D-09-6.741504640D-14 0.000000000D+00-1.470349837D+05 2.157515420D+02 ClONO2 Chloronitrate HF298=5.351 kcal Burcat G3B3 calc 3 T07/07 CL 1.00N 1.00O 3.00 0.00 0.00 0 97.4576400 22388.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 1.135511842D+03-7.684999540D+01 5.520152520D+00-5.428935660D-03 1.056173381D-04 -1.883500681D-07 1.483213531D-11 0.000000000D+00 1.159836598D+03 3.238720340D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 6.250592250D+04-8.542879480D+02 6.803280000D+00 1.728860218D-02-2.064518536D-05 1.231427109D-08-2.992443412D-12 0.000000000D+00 5.132400500D+03-9.225988070D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 -2.048097203D+05-1.622853596D+03 1.417701392D+01-4.628485830D-04 1.012493244D-07 -1.154207076D-11 5.331897050D-16 0.000000000D+00 7.243519480D+03-5.032556730D+01 ClO HF298=-101.669+/-0.04 Kj REF=ATcT A 3 T05/09 CL 1.00O 1.00 0.00 0.00 0.00 0 51.4521000 -101669.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 -1.705201060D+03 1.087002970D+02 9.848624760D-01 2.410666587D-02-7.345327550D-05 5.347082710D-08 1.100307866D-10 0.000000000D+00-1.372329174D+04 1.765517751D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 -2.420039415D+03 1.375749367D+00 3.548859520D+00 3.153260811D-03-4.409713210D-06 3.075685606D-09-8.465222090D-13 0.000000000D+00-1.340881968D+04 6.513296960D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 -5.555175000D+04 6.048968120D+00 4.481242010D+00 9.035380590D-05-1.812411304D-09 2.297752494D-13 1.582588381D-17 0.000000000D+00-1.376490575D+04 1.723208293D+00 ClO2 OCLO* Chlorine Dioxide HF298=23.67+/-0.16 kcal Karton Parthiban Martin 3 T03/09 CL 1.00O 2.00 0.00 0.00 0.00 0 67.4515000 99035.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 3.071962183D+02-3.808679530D+01 5.596916710D+00-3.028558875D-02 2.674096882D-04 -9.633356900D-07 1.357287091D-09 0.000000000D+00 1.071707136D+04 1.969317418D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 -2.128073606D+04 5.385548500D+02-1.258861654D+00 2.369546467D-02-3.216598970D-05 2.167219453D-08-5.824282130D-12 0.000000000D+00 8.337540310D+03 3.402062580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 -2.432895286D+05-2.135375360D+02 7.125317050D+00-3.855553270D-05 6.374585300D-09 -5.256339890D-13 1.640955719D-17 0.000000000D+00 1.032283197D+04-1.134232222D+01 ClO2 CLOO* HF298=24.30+/-0.32 kcal Karton Parthiban Martin JPC A 2009 3 T03/09 CL 1.00O 2.00 0.00 0.00 0.00 0 67.4515000 101671.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 1.826081660D+02 7.658659350D+00 3.060466446D+00 1.837673878D-02-2.976523801D-05 -6.953424580D-08 2.100110273D-10 0.000000000D+00 1.075742307D+04 1.193571268D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 -3.057998903D+04 2.714244468D+02 3.847700310D+00 5.250882890D-03-3.075189072D-06 -5.292464750D-11 4.615142830D-13 0.000000000D+00 9.225610760D+03 1.068890078D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 1.864549991D+04-7.181208040D+02 7.556098520D+00-2.304570373D-04 5.256306710D-08 -6.194977790D-12 2.939431750D-16 0.000000000D+00 1.418062203D+04-1.187554666D+01 ClO3 Chlorate radical HF298=44.3+/-0.4 kcal Karton Parthiban Martin 2009 3 T01/09 CL 1.00O 3.00 0.00 0.00 0.00 0 83.4509000 185351.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 6.652448560D+02-9.343735120D+01 8.156686740D+00-8.179656420D-02 7.380235400D-04 -2.641739674D-06 3.613046020D-09 0.000000000D+00 2.104896248D+04-4.966283930D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 4.837326510D+04-5.112852430D+02 3.208817430D+00 2.466093855D-02-3.697822560D-05 2.647676295D-08-7.424700510D-12 0.000000000D+00 2.359291205D+04 8.297687990D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 -4.285183610D+05-1.316772024D+02 1.004142524D+01 2.964576239D-06-4.305910870D-09 8.453691010D-13-5.286645380D-17 0.000000000D+00 1.879957013D+04-2.561897437D+01 TCl Tritium Chloride (g) HF298=-23.285+/-2 kcal Burcat G3B3 2 T 9/10 T 1.00CL 1.00 0.00 0.00 0.00 0 38.469 -97424.440 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.565 -2.027086892D+03-1.159707867D+01 4.053757980D+00-3.968890230D-03 1.057020989D-05 -9.475169090D-09 2.976536918D-12 0.000000000D+00-1.276641432D+04 1.227365276D+00 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.565 8.056816980D+03-6.873145400D+02 4.849176920D+00-2.922189248D-05 5.408194680D-10 1.760205834D-12-1.770350243D-16 0.000000000D+00-9.104559170D+03-6.007501370D+00 CL2O HF298=18.82+/-0.16 kcal Karton Parthiban Martin JPC A 2009 W4 3 T 7/09 CL 2.00O 1.00 0.00 0.00 0.00 0 86.9048000 78742.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 -1.254027045D+03 9.594080780D+01 1.342013702D+00 3.134326336D-02-1.504198792D-04 5.452852650D-07-8.259728190D-10 0.000000000D+00 7.762767450D+03 1.903402784D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 7.192424840D+04-1.093254044D+03 9.019807290D+00-1.168188877D-03-1.253001432D-06 2.038428661D-09-7.766856600D-13 0.000000000D+00 1.331076873D+04-2.203907241D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 -1.534656639D+05-2.594991795D+00 6.988198760D+00 9.471830330D-06-2.984987258D-09 4.284700560D-13-2.322169961D-17 0.000000000D+00 6.931646580D+03-8.344754900D+00 CL2O7 Boese & Martin J Mol Struct789-1,(2006)310 HF298=65.9+/-2 kcal 3 T03/07 CL 2.00O 7.00 0.00 0.00 0.00 0 182.9012000 275725.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 2.895676223D+03-1.839653810D+02 9.612940090D+00-6.825804940D-02 7.842295600D-04 -2.547970603D-06 2.978365551D-09 0.000000000D+00 3.109206630D+04-5.021630810D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 -1.434011578D+04 2.731702802D+02-1.369527747D+00 7.195648650D-02-8.965621160D-05 5.548899480D-08-1.380242756D-11 0.000000000D+00 2.945651734D+04 3.892631670D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 -8.130608870D+05-2.632681739D+03 2.694256847D+01-7.722151300D-04 1.701143579D-07 -1.948345564D-11 9.029387520D-16 0.000000000D+00 3.795731060D+04-1.170843957D+02 CrO HF298=188.28+/-41.8 kJ JANAF 73 3 T03/10 CR 1.00O 1.00 0.00 0.00 0.00 0 67.9955000 188280.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 -1.061604086D+02 9.373808490D+00 3.174210930D+00 5.664594990D-03-5.084835030D-05 2.149560799D-07-2.902570902D-10 0.000000000D+00 2.155493796D+04 9.971443150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 4.090659020D+03 1.099092683D+02 1.472706650D+00 9.654833910D-03-1.393339986D-05 9.863271480D-09-2.755115465D-12 0.000000000D+00 2.126894649D+04 1.843725693D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 1.993810391D+05-9.228220560D+02 5.477131860D+00-4.310647670D-04 9.881727360D-08 -5.019079710D-12-1.276219457D-16 0.000000000D+00 2.687528561D+04-4.488945250D+00 CuCL Chase,1998 p748. 3 j 3/66 CU 1.00CL 1.00 0.00 0.00 0.00 0 98.9987000 91090.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 -4.774243590D+02 1.088087651D+01 3.981345000D+00-1.944855571D-02 2.296060372D-04 -9.313503270D-07 1.340127541D-09 0.000000000D+00 9.756297970D+03 7.078588310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 1.592295715D+04-3.572140640D+02 5.824564140D+00-2.701451838D-03 3.279920830D-06 -2.073982152D-09 5.395080760D-13 0.000000000D+00 1.140255719D+04-5.087975090D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 -1.894426617D+04-2.405425170D+01 4.521885150D+00 4.618625750D-05 2.489930883D-09 -3.102405347D-13 1.534611306D-17 0.000000000D+00 9.677121000D+03 2.561065326D+00 CuF Chase,1998 p1013. 3 j12/77 CU 1.00F 1.00 0.00 0.00 0.00 0 82.5444032 -12550.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 1.251461109D+03-8.410605050D+01 5.695961120D+00-2.770143791D-02 1.686521842D-04 -4.222480580D-07 3.819537670D-10 0.000000000D+00-2.329521488D+03-1.750619574D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 3.553537890D+04-5.161278660D+02 5.657908460D+00-1.203114948D-03 4.859539020D-07 1.773347373D-10-1.429363327D-13 0.000000000D+00-8.754182460D+01-6.190533610D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 3.928562710D+05-1.099341239D+03 5.304996830D+00 4.192775250D-06-1.603155249D-07 5.663208000D-11-4.467861430D-15 0.000000000D+00 4.265637200D+03-5.035815270D+00 CuF2 Chase,1998 p1017. 3 j12/77 CU 1.00F 2.00 0.00 0.00 0.00 0 101.5428064 -266940.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 2.585372862D+03-1.306781553D+02 5.765318990D+00 1.125129289D-03-6.168156090D-05 4.562771320D-07-8.583456830D-10 0.000000000D+00-3.307882980D+04-1.098876430D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 5.665640170D+04-7.629704990D+02 7.162535080D+00 3.471129070D-03-7.320146350D-06 6.081306220D-09-1.858196441D-12 0.000000000D+00-2.980445298D+04-1.168584559D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 -1.510968984D+06 3.388694860D+03 4.295772390D+00 4.733973720D-04 2.434232474D-07 -6.421904640D-11 4.213687990D-15 0.000000000D+00-5.704242870D+04 1.228375498D+01 CuO Chase,1998 p1020. 3 j12/77 CU 1.00O 1.00 0.00 0.00 0.00 0 79.5454000 306270.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 -3.146451377D+03 2.373990135D+02-3.307358120D+00 8.987849520D-02-5.382478260D-04 1.637692170D-06-1.999371302D-09 0.000000000D+00 3.491915690D+04 3.442476240D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 3.255952970D+03-9.745679740D+01 4.447164590D+00 7.656271840D-04-1.327994134D-06 1.066755786D-09-3.213792630D-13 0.000000000D+00 3.605161880D+04 2.393482473D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 2.716920982D+05-6.793596010D+02 4.893336400D+00 1.869239490D-04-1.891898469D-07 5.683270440D-11-4.262394020D-15 0.000000000D+00 3.999233290D+04-8.695850400D-01 Cu2 Chase,1998 p1022. 3 j 9/66 CU 2.00 0.00 0.00 0.00 0.00 0 127.0920000 485340.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 -2.405821453D+03 1.879753339D+02-2.026812272D+00 7.298793380D-02-4.117865520D-04 1.191715693D-06-1.406361583D-09 0.000000000D+00 5.659550950D+04 3.001193067D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 -2.257764898D+02-1.064061914D+02 4.934388950D+00-8.840057870D-04 1.218904673D-06 -8.028661910D-10 2.155438446D-13 0.000000000D+00 5.753697360D+04 8.163177030D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 -9.601821980D+04 3.469238070D+02 3.945217890D+00 5.234775320D-04-1.750723274D-07 3.279697320D-11-1.992149799D-15 0.000000000D+00 5.489436830D+04 7.120037870D+00 Cu3CL3 Chase,1998 p874. 3 j 3/66 CU 3.00CL 3.00 0.00 0.00 0.00 0 296.9961000 -258570.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 -8.350211250D+03 5.074172540D+02-8.770130240D+00 2.501951843D-01-1.230565859D-03 3.080712640D-06-3.150765985D-09 0.000000000D+00-3.625707660D+04 6.237671290D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 9.428859170D+03-9.461259250D+02 1.977216660D+01-8.292291220D-03 1.027672708D-05 -6.706363430D-09 1.787758377D-12 0.000000000D+00-3.128126741D+04-6.204217240D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 -6.578238250D+04-8.044724030D+01 1.607498891D+01-3.515504190D-05 8.737329770D-09 -1.095682057D-12 5.444936140D-17 0.000000000D+00-3.566387850D+04-4.058620520D+01 CrCl HF298=129.9+/-2.7 kJ REF=Ebbinghaus C&F 101,(1995),311-338 2 A11/04 CR 1.00CL 1.00 0.00 0.00 0.00 0 87.4488000 129900.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9389.000 -1.563944072D+06 1.703092989D+04-7.118120800D+01 1.728973461D-01-2.148883444D-04 1.381417460D-07-3.597399784D-11 0.000000000D+00-7.147712880D+04 4.407821460D+02 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9389.000 -3.226484010D+05 1.707239509D+01 5.523661370D+00-1.077335054D-03 3.328900720D-07 -1.235314024D-11 1.240433739D-15 0.000000000D+00 1.317726761D+04-2.047909245D+00 CrO2Cl2 HF298=-519.2+/-4.2 kJ Ebbinghaus C&F 101,(1995),311-338 2 A12/04 CR 1.00CL 2.00O 2.00 0.00 0.00 0 154.9003000 -519200.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18066.000 -1.976046731D+05 8.276494510D+02 6.821971410D+00 1.193144208D-02-1.062131235D-05 4.895279740D-09-1.111690159D-12 0.000000000D+00-7.030302970D+04-6.975667050D-01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18066.000 -1.083752828D+07 2.870715956D+04-1.671515199D+01 1.448861640D-02-3.485190010D-06 4.057870070D-10-1.795718506D-14 0.000000000D+00-2.527443311D+05 1.795484989D+02 CrO3- HF298=-738.9+/-2.8 kJ REF=Gustev JCP 115,(2001),7935 3 T07/09 CR 1.00O 3.00E 1.00 0.00 0.00 0 99.9948486 -738900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 -7.026245040D+03 4.725610210D+02-7.814848530D+00 1.302665209D-01-5.946740350D-04 1.474515025D-06-1.436409137D-09 0.000000000D+00-9.202178400D+04 5.688062910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 4.297120610D+04-5.217153570D+02 4.668613780D+00 2.044170787D-02-3.148391559D-05 2.295560509D-08-6.523838960D-12 0.000000000D+00-8.781673030D+04 3.929014010D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 -6.802593390D+05 5.063869540D+02 9.947236410D+00-4.134110360D-04 2.629323975D-07 -4.613628780D-11 2.678938068D-15 0.000000000D+00-9.663005410D+04-2.438673234D+01 CrCl6 HF298=345.3+/50.? kJ REF=Ebbinghaus C&F 101,(1995),311-338 2 A12/04 CR 1.00CL 6.00 0.00 0.00 0.00 0 264.7123000 -345300.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30878.000 -2.230202809D+05 9.629667860D+02 1.440836593D+01 1.007195775D-02-1.166582330D-05 7.032569410D-09-1.761731990D-12 0.000000000D+00-5.241793810D+04-3.275404360D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30878.000 -2.896015485D+05 3.112387481D+02 1.867350220D+01 1.721495643D-04-4.858506300D-08 6.980890950D-12-4.004861497D-16 0.000000000D+00-4.976605570D+04-5.690886080D+01 DS IUPAC Task Group for Selected Radicals 3 T02/03 S 1.00D 1.00 0.00 0.00 0.00 0 34.0801020 140139.744 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 -1.539559428D+02 1.050128590D+01 3.216567870D+00 3.918507030D-03-2.893874423D-05 1.096305041D-07-1.660683730D-10 0.000000000D+00 1.577635327D+04 5.016118310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 -5.716458130D+03 9.285021760D+00 4.114928250D+00-4.473639710D-03 1.134507130D-05 -9.971466360D-09 3.104121310D-12 0.000000000D+00 1.567274601D+04 1.304729962D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 2.225673004D+05-1.265344575D+03 5.378395410D+00-2.779601670D-04 7.370836460D-08 -9.359635200D-12 5.766725640D-16 0.000000000D+00 2.323185538D+04-9.688293840D+00 DT Tritium Deutheride HF298=-3.455+/-2. kcal REF= Burcat G3B3 3 T12/10 T 1.00D 1.00 0.00 0.00 0.00 0 5.030151055 -14455.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 1.006661019D+02-5.433830320D+00 3.661267680D+00-2.319002401D-03 1.817470207D-05 -7.096243600D-08 1.102847115D-10 0.000000000D+00-2.766787279D+03-2.702843456D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 1.771979301D+04-2.780823469D+02 5.183698600D+00-4.820528850D-03 6.562087270D-06 -3.377415450D-09 5.742137420D-13 0.000000000D+00-1.477614493D+03-1.131595409D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 7.812718990D+05-2.529599286D+03 5.912514960D+00-3.761289760D-04 8.123343780D-08 -7.919281580D-12 3.200197310D-16 0.000000000D+00 1.332053865D+04-2.040384494D+01 FO2+ FOO+ ATcT A 2005 HF298=1201.51+/-6.44 3 T01/10 F 1.00O 2.00E -1.00 0.00 0.00 0 50.9966546 1201510.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10541.427 2.806216186D+04-3.418708290D+02 4.606533750D+00 4.328647900D-03-2.631705003D-06 2.134037614D-10 2.312743523D-13 0.000000000D+00 1.450064640D+05 1.382595649D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10541.427 3.434532920D+04-1.196001142D+03 7.875095860D+00-3.473491270D-04 7.665191790D-08 -8.806292310D-12 4.095609770D-16 0.000000000D+00 1.491812465D+05-1.859321546D+01 TF Tritium Fluoride (g) HF298=-67.391 kcal REF=Burcat G3B3 2 T 9/10 T 1.00F 1.00 0.00 0.00 0.00 0 22.01445 -281963.944 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.560 2.992527740D+04-4.582753200D+02 6.253895050D+00-8.160914060D-03 1.205596075D-05 -7.559469140D-09 1.756453393D-12 0.000000000D+00-3.279511200D+04-1.301733061D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.560 -5.007391220D+05 7.900414010D+02 2.740237375D+00 1.193301138D-03-3.550889100D-07 5.289741100D-11-3.073342760D-15 0.000000000D+00-4.052646250D+04 6.990877060D+00 F2O2+ FOOF+ ATcT A 2005 HF298=1292.427+/-9.08 kJ 3 T01/10 F 2.00O 2.00E -1.00 0.00 0.00 0 69.9950578 1292427.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13475.078 -2.150683832D+04 5.462361160D+02-1.135118418D+00 3.256816360D-02-4.445371240D-05 3.001520460D-08-8.074343750D-12 0.000000000D+00 1.514861103D+05 3.380891510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13475.078 -3.657819740D+05-3.400620580D+02 1.020675882D+01-6.676233210D-05 1.180331620D-08 -1.071602161D-12 3.876347440D-17 0.000000000D+00 1.533071057D+05-2.720743514D+01 GeCL2 singlet Wang & Zhang JPC A 108,(2004),10346-353. HF298=-166.9 kJ 3 A 1/05 GE 1.00CL 2.00 0.00 0.00 0.00 0 143.5154000 -166900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 -6.443369600D+02 2.211654282D+01 3.746301170D+00-1.543355479D-03 2.085569256D-04 -1.077054775D-06 1.717158313D-09 0.000000000D+00-2.176290571D+04 1.171865866D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 2.130446197D+04-6.210828380D+02 9.375389520D+00-5.063281510D-03 6.131634470D-06 -3.931736140D-09 1.034015320D-12 0.000000000D+00-1.908032290D+04-1.847039550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 -3.472463640D+04-4.594880270D+01 7.042321650D+00-1.969935890D-05 4.873417180D-09 -6.091993000D-13 3.020479735D-17 0.000000000D+00-2.203169140D+04-4.839095120D+00 GeCL2 triplet Wang & Zhang JPC A 108,(2004),10346-353. HF298=102.3 kJ 3 A 1/05 GE 1.00CL 2.00 0.00 0.00 0.00 0 143.5154000 102300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 -2.190094319D+03 9.527521750D+01 2.712904426D+00 9.524835510D-03 1.453827797D-04 -8.988119950D-07 1.519257976D-09 0.000000000D+00 1.030745811D+04 1.755031492D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 1.875234626D+04-5.607550430D+02 9.156019680D+00-4.614089430D-03 5.604687840D-06 -3.602255190D-09 9.490875670D-13 0.000000000D+00 1.299401174D+04-1.576228091D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 -3.109360300D+04-4.222251260D+01 7.038955820D+00-1.815127685D-05 4.493440810D-09 -5.619597030D-13 2.787188277D-17 0.000000000D+00 1.033748484D+04-3.403652730D+00 GeCL3 Wang & Zhang JPC A 108,(2004),10346-353. 3 A 1/05 GE 1.00CL 3.00 0.00 0.00 0.00 0 178.9681000 -234400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 1.993164289D+03-1.791040134D+02 8.420519160D+00-3.183078450D-02 4.612458820D-04 -2.009379050D-06 3.006547255D-09 0.000000000D+00-2.976518473D+04-7.022555240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 3.109623418D+04-9.664892410D+02 1.368146505D+01-7.823656330D-03 9.453058090D-06 -6.051102000D-09 1.589285443D-12 0.000000000D+00-2.638441730D+04-3.837564780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 -5.704616110D+04-7.063336340D+01 1.006496933D+01-3.021651190D-05 7.471310620D-09 -9.336109770D-13 4.627758550D-17 0.000000000D+00-3.098730240D+04-1.723205513D+01 GeCL4 Wang & Zhang JPC A 108,(2004),10346-353. HF298=500.9+/-5 kJ 3 A 1/05 GE 1.00CL 4.00 0.00 0.00 0.00 0 214.4208000 -500400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 1.003597109D+04-6.660737230D+02 1.864448909D+01-1.232065231D-01 1.011301916D-03 -3.576397210D-06 4.737079300D-09 0.000000000D+00-6.052075170D+04-5.239369310D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 6.907038690D+04-1.714292277D+03 1.919338745D+01-1.262863103D-02 1.477364880D-05 -9.220288530D-09 2.373619557D-12 0.000000000D+00-5.545956340D+04-6.960869600D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 -1.086322169D+05-1.059185691D+02 1.309539027D+01-4.379337450D-05 1.073602083D-08 -1.333605550D-12 6.581999430D-17 0.000000000D+00-6.385099670D+04-3.364867920D+01 GeH3Cl Wang & Zhang JPC A 108,(2004),10346-353. 3 A 1/05 GE 1.00H 3.00CL 1.00 0.00 0.00 0 111.0865200 57700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 2.184787150D+03-1.620960793D+02 8.768885430D+00-6.899433140D-02 4.822067850D-04 -1.317463960D-06 1.416678151D-09 0.000000000D+00 6.004478980D+03-1.033500031D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 1.622887659D+05-2.253499701D+03 1.320144303D+01-6.076545300D-03 1.320333827D-05 -9.829638930D-09 2.532605529D-12 0.000000000D+00 1.655917921D+04-4.840067050D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 7.678812180D+05-5.382100110D+03 1.667650224D+01-1.384488635D-03 2.933705728D-07 -3.265490270D-11 1.481260411D-15 0.000000000D+00 3.531559150D+04-7.610128640D+01 GeH4 Wang & Zhang JPC A 108,(2004),10346-353. 3 A 1/05 GE 1.00H 4.00 0.00 0.00 0.00 0 76.6417600 90300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 -3.156788902D+02 3.403778100D+01 2.647293383D+00 2.592076116D-02-2.519498956D-04 1.138926426D-06-1.639566166D-09 0.000000000D+00 9.472510740D+03 7.812066350D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 1.049104471D+05-1.052376243D+03 5.458520110D+00 8.228255340D-03-1.204064419D-06 -1.741095174D-09 5.577895180D-13 0.000000000D+00 1.522905596D+04-1.029013357D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 1.060382381D+06-7.057102240D+03 1.781872709D+01-1.813156135D-03 3.838377570D-07 -4.268369810D-11 1.934429875D-15 0.000000000D+00 4.948147180D+04-9.237812160D+01 HNO3 NITRIC ACID DOROFEEVA et al JPCRD 32 (2003), 879. HF298=-134.3 kJ 3 T 8/03 H 1.00N 1.00O 3.00 0.00 0.00 0 63.0128800 -134300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 3.896390790D+03-2.672567061D+02 1.124681780D+01-9.695005260D-02 6.376184300D-04 -1.744244584D-06 1.858474449D-09 0.000000000D+00-1.672129609D+04-2.055112260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 1.357944536D+04 6.147355410D+01-3.012491167D-01 2.970185124D-02-3.189407280D-05 1.726915160D-08-3.807611860D-12 0.000000000D+00-1.743807552D+04 2.650630251D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 -9.937687770D+04-2.720152239D+03 1.449411507D+01-7.836990890D-04 1.706976852D-07 -1.935111600D-11 8.886380460D-16 0.000000000D+00-5.016661870D+03-5.927068230D+01 HNO3+ HF298=1026.247 +/-0.692 kJ ATcT A 2005 . 3 T 3/10 N 1.00H 1.00O 3.00E -1.00 0.00 0 63.0123314 1026247.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12445.593 2.240981914D+03-1.845412903D+02 1.000915168D+01-9.596345690D-02 7.439553260D-04 -2.343627382D-06 2.856608943D-09 0.000000000D+00 1.224905022D+05-1.278003529D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12445.593 3.826674540D+04-3.543643520D+02 1.917089628D+00 2.898530572D-02-3.930548510D-05 2.679892050D-08-7.264321860D-12 0.000000000D+00 1.240136575D+05 1.519536056D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12445.593 5.369011270D+05-3.419450850D+03 1.400762374D+01-3.480064170D-04 4.003334480D-08 -1.669241951D-12-2.043167366D-17 0.000000000D+00 1.403933956D+05-5.436085210D+01 OH HYDROXYL RADICAL IUPAC Task Group 2003 B. Ruscic et al JPCRD 2 IU3/03 O 1.00H 1.00 0.00 0.00 0.00 0 17.0073400 37300.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.000 -2.511760119D+03 1.002006472D+02 3.011762224D+00 1.634983432D-03-3.308462450D-06 3.424029200D-09-1.169850479D-12 0.000000000D+00 2.959215595D+03 4.892238240D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.000 1.015060999D+06-2.503983925D+03 5.110686670D+00 1.333625308D-04-8.357298310D-08 2.015935847D-11-1.561827375D-15 0.000000000D+00 2.016009065D+04-1.097028908D+01 OH A 2Sigma+ (excited) HF298=430.50 kJ Ruscic ATcT calc. 04/06 3 ATcT A O 1.00H 1.00 0.00 0.00 0.00 0 17.0073400 430501.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 1.019128551D+02-5.981416110D+00 3.664053580D+00-2.271561631D-03 1.720844793D-05 -6.600222690D-08 1.013341451D-10 0.000000000D+00 5.075189370D+04 9.485484500D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 1.136629678D+04-1.681651746D+02 4.434865030D+00-2.324476340D-03 2.332333079D-06 -1.519400783D-10-3.389877730D-13 0.000000000D+00 5.153424930D+04-3.632395500D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 8.726462890D+05-2.589039648D+03 5.705326720D+00-2.415934037D-04 5.051031880D-08 -2.922181479D-12 6.693156220D-17 0.000000000D+00 6.746197670D+04-1.547507630D+01 HO2 Hf298=12.296 kJ +/-0.25 kJ REF=ATcT A 2005 3 T 1/09 H 1.00O 2.00 0.00 0.00 0.00 0 33.0067400 12296.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 -2.474302537D+02 1.665561093D+01 3.556490380D+00 5.918689860D-03-4.091144880D-05 1.322567170D-07-1.321664046D-10 0.000000000D+00 2.220628977D+02 6.492031120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 -7.791067270D+04 1.356493458D+03-4.827711660D+00 2.550356014D-02-3.069440110D-05 1.943570711D-08-4.975169100D-12 0.000000000D+00-5.970253740D+03 5.277125760D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 -1.745715500D+06 4.783492900D+03-8.521578440D-01 4.465275200D-03-1.036927058D-06 1.111960997D-10-4.595642670D-15 0.000000000D+00-3.081615503D+04 3.931061000D+01 HO2+ HF298=1113.774+/-0.586 kJ REF=ATcT A 2005 2 T 1/09 H 1.00O 2.00E -1.00 0.00 0.00 0 33.0061914 1113774.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9926.009 5.403946050D+03-9.538248260D+01 4.924957060D+00-4.742431590D-03 1.084186073D-05 -7.514801120D-09 1.832736286D-12 0.000000000D+00 1.331776433D+05-2.587229637D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9926.009 1.716497499D+06-6.027079740D+03 1.053343324D+01-1.172484319D-03 2.238857407D-07 -2.287658324D-11 9.669852180D-16 0.000000000D+00 1.705026978D+05-4.437718000D+01 HO2- HF298=-97.677+/-0.434 kJ REF=ATcT A 2005 2 T 1/09 H 1.00O 2.00E 1.00 0.00 0.00 0 33.0072886 -97677.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 1.014183872D+05-9.496439430D+02 5.928212560D+00 3.918696170D-03-7.487680590D-06 6.208716040D-09-1.848111324D-12 0.000000000D+00-7.883842920D+03-1.002317601D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 7.406963620D+05-2.363406825D+03 7.406777200D+00 1.540791369D-04-7.822734200D-08 1.237372912D-11-6.849612890D-16 0.000000000D+00 1.634889504D+03-1.966738135D+01 HS IUPAC Task Group for Selected Radicals 3 IU2/03 S 1.00H 1.00 0.00 0.00 0.00 0 33.0739400 141870.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 -1.738481592D+03 9.446963120D+01 1.904579777D+00 3.941303750D-03 1.175452952D-04 -7.414244380D-07 1.275123362D-09 0.000000000D+00 1.560965889D+04 1.066095056D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 4.344401220D+03-3.345731060D+02 7.336632610D+00-1.245991513D-02 1.866574730D-05 -1.247847446D-08 3.215091460D-12 0.000000000D+00 1.720839423D+04-1.636622481D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 7.665873370D+05-2.386001905D+03 5.897909410D+00-4.103508210D-04 9.006711800D-08 -9.863233120D-12 5.051707900D-16 0.000000000D+00 3.127300418D+04-1.421246575D+01 S-OH HF298=-1.6+/-0.5 kcal REF=Denis Chem Phys Letter 402,(2005),289 3 T04/07 S 1.00O 1.00H 1.00 0.00 0.00 0 49.0733400 -6694.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 -1.098992941D+02 1.032863392D+01 3.622644840D+00 6.832052380D-03-6.362010490D-05 2.762689526D-07-3.723346800D-10 0.000000000D+00-2.055757950D+03 7.324266940D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 -2.893088137D+04 7.221035660D+02-2.341978550D+00 2.342047230D-02-3.231844920D-05 2.261765919D-08-6.251296370D-12 0.000000000D+00-5.115355970D+03 3.871160000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 6.970765600D+05-2.404321579D+03 7.454013200D+00 1.366377213D-04-7.530894030D-08 1.216401603D-11-6.809020080D-16 0.000000000D+00 1.270669409D+04-1.858535949D+01 HSO HF298=-5.2+/-0.5 kcal REF=Denis Chem Phys Letter 402,(2005),289 3 T04/07 H 1.00S 1.00O 1.00 0.00 0.00 0 49.0733400 -21756.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 -2.027582626D+02 1.415146630D+01 3.608826550D+00 5.395121930D-03-3.784740280D-05 1.167462542D-07-7.665078660D-11 0.000000000D+00-3.871208460D+03 7.756026040D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 -4.285432370D+04 8.797100300D+02-2.502504435D+00 2.014486844D-02-2.269085880D-05 1.382695231D-08-3.544127900D-12 0.000000000D+00-7.747127550D+03 4.092257400D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 3.034914133D+05-2.314752038D+03 8.547864490D+00-5.722778120D-04 1.193860057D-07 -1.311510854D-11 5.883719970D-16 0.000000000D+00 9.121643270D+03-2.539275889D+01 HSO2 HO-SO Radical HF298=-56.315+/-2 kcal REF=Burcat G3B3 3 T09/10 H 1.00S 1.00O 2.00 0.00 0.00 0 65.0727400 -235621.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 -2.700419129D+03 2.055042018D+02-1.946417961D+00 7.669955800D-02-3.851685580D-04 1.014722212D-06-1.023239475D-09 0.000000000D+00-3.046442755D+04 3.305816070D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 -4.138685820D+04 8.232899940D+02-2.350970183D+00 3.088430093D-02-4.262394560D-05 2.972248414D-08-8.208860390D-12 0.000000000D+00-3.351828370D+04 4.233976810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 6.333139130D+05-2.678448125D+03 1.031493314D+01-3.854429340D-05-3.297890010D-08 7.074760910D-12-4.384849180D-16 0.000000000D+00-1.426873461D+04-3.083718734D+01 HSO3 HO-SO2 Radical HF298=-84.577 kcal REF=Burcat G3B3 3 T10/10 H 1.00S 1.00O 3.00 0.00 0.00 0 81.0721400 -353870.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 -3.291950070D+03 2.334112819D+02-2.107097467D+00 6.607844880D-02-1.996930303D-04 2.753958280D-07-3.682979060D-11 0.000000000D+00-4.496953650D+04 3.576487090D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 -6.666259560D+04 1.014134277D+03-2.846874192D+00 3.717080880D-02-4.674143550D-05 3.007166404D-08-7.776414720D-12 0.000000000D+00-4.900840050D+04 4.616099720D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 6.259035030D+05-3.463804140D+03 1.393496589D+01-2.985011115D-04 2.675953945D-08 -2.101020892D-15-1.014651192D-16 0.000000000D+00-2.505726120D+04-5.173047980D+01 HS2 Hydrothiosulfeno radical IUPAC Datasheet April 2003 3 T 3/03 H 1.00S 2.00 0.00 0.00 0.00 0 65.1399400 103420.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 1.345569979D+03-8.995746970D+01 6.332221980D+00-2.909648212D-02 1.736859452D-04 -4.175198450D-07 3.925801950D-10 0.000000000D+00 1.146826211D+04-1.868847993D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 5.831001330D+04-7.370499410D+02 6.411603770D+00 1.057542173D-03-2.071663832D-06 2.648588061D-09-1.093855933D-12 0.000000000D+00 1.488844348D+04-8.291476950D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 4.824719310D+05-2.323891830D+03 8.387332580D+00-3.625956180D-04 9.886131820D-08 -9.096416320D-12 3.923358010D-16 0.000000000D+00 2.473052400D+04-2.236688103D+01 HT Tritium Hydrogen HF298=-4.011+/-2. kcal REF= Burcat G3B3 3 T12/10 H 1.00T 1.00 0.00 0.00 0.00 0 4.02399 -16782.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 -1.046642712D+02 6.620192870D+00 3.407446550D+00 6.187461670D-04-1.288774053D-06 -3.022693240D-09 1.306633187D-11 0.000000000D+00-3.088266672D+03-2.108889368D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 1.547957656D+03-8.869881360D+00 3.435057820D+00 7.381786370D-04-2.299979389D-06 2.947362053D-09-1.105648743D-12 0.000000000D+00-3.004627604D+03-2.325888975D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 9.236074580D+05-2.417199066D+03 5.180648380D+00 4.968536870D-05-3.567399830D-08 7.001072670D-12-4.207554050D-16 0.000000000D+00 1.291151279D+04-1.607114691D+01 H2O2 Hydrogen Peroxide DOROFEEVA JPCRD 32 (2003), 879. HF298=-135.88/-0.2 kJ 3 T 8/03 H 2.00O 2.00 0.00 0.00 0.00 0 34.0146800 -135880.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 -2.948812406D+03 2.106424628D+02-1.663695094D+00 7.089191870D-02-4.018655710D-04 1.182472127D-06-1.369197008D-09 0.000000000D+00-1.835181920D+04 2.734727038D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 -9.147349230D+04 1.541838551D+03-5.830038900D+00 3.228622620D-02-3.869929140D-05 2.464650495D-08-6.339102100D-12 0.000000000D+00-2.483469541D+04 5.797150880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 1.505950346D+06-5.241735310D+03 1.138415930D+01-1.333635318D-04-5.533679760D-09 5.604149320D-12-4.174609100D-16 0.000000000D+00 1.461216226D+04-4.722314830D+01 H2O2+ HydrogenPeroxide ion HF298=895.122 kJ REF=ATcT A 2005 2 T 1/09 H 2.00O 2.00E -1.00 0.00 0.00 0 34.0141314 895122.000 298.250 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11226.221 8.160424940D+08-8.816873250D+06 3.833893210D+04-8.618201260D+01 1.057959535D-01 -6.732694640D-05 1.738388571D-08 0.000000000D+00 4.467070800D+07-2.218168261D+05 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11226.221 5.659863290D+08-1.340228047D+06 1.210350322D+03-5.426791960D-01 1.307514092D-04 -1.597635301D-08 7.770937320D-13 0.000000000D+00 8.953344780D+06-8.887997420D+03 H2SO4 Sulfuric Acid DOROFEEVA et al JPCRD 32 (2003), 879. HF298=-732.7+/-2.0 kJ 3 T 8/03 H 2.00S 1.00O 4.00 0.00 0.00 0 98.0794800 -732700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 -1.100629097D+04 6.677243560D+02-9.943680310D+00 9.040051790D-02 4.092587870D-04 -3.690315340D-06 7.017483530D-09 0.000000000D+00-9.259383190D+04 7.007470540D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 -2.426702872D+05 3.135846707D+03-1.087285248D+01 6.764100880D-02-8.529344360D-05 5.533143610D-08-1.440574325D-11 0.000000000D+00-1.059174346D+05 9.170987700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 1.505546796D+06-6.228600290D+03 2.044421293D+01-4.584346860D-04 2.892017368D-08 2.218984815D-12-2.819213472D-16 0.000000000D+00-5.423882900D+04-9.283111670D+01 H3+ TRIHYDROGEN CATION Gurvich's Thermel 1992 HF298=264.678 kcal 2 T 9/10 H 3.00E -1.00 0.00 0.00 0.00 0 3.0232714 1107412.752 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9916.080 1.197407576D+05-1.656930931D+03 1.318371947D+01-2.545438756D-02 3.553761210D-05 -2.199166171D-08 5.219100000D-12 0.000000000D+00 1.399601828D+05-5.606229210D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9916.080 2.298525273D+06-7.458676930D+03 1.127193499D+01-1.390908322D-03 2.616308416D-07 -2.642014073D-11 1.106389126D-15 0.000000000D+00 1.794070025D+05-6.001124390D+01 H3PO3 Phosphorous acid P(OH)3 HF298=-184.278+/-2. kcal Elke Goos G3B3 3 T06/09 H 3.00P 1.00O 3.00 0.00 0.00 0 81.9957810 -771019.152 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 -6.470454990D+02-6.158778160D+01 9.416471630D+00-1.348276393D-01 1.363664121D-03 -5.058227910D-06 7.068432310D-09 0.000000000D+00-9.453390140D+04-5.761369710D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 1.875696456D+05-2.327285442D+03 8.498261910D+00 4.392017720D-02-8.338262540D-05 6.885688180D-08-2.099958009D-11 0.000000000D+00-8.271806600D+04-2.751726459D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 1.391016609D+06-4.162680170D+03 1.655196217D+01 1.354071942D-03-4.392021920D-07 6.145206890D-11-3.220802340D-15 0.000000000D+00-7.025503120D+04-6.560681260D+01 H3PO3 [O=PH(OH)2] Phosphonic acid HF298=-196.165 kcal Elke Goos G3B3 Stut 3 T06/09 H 3.00P 1.00O 3.00 0.00 0.00 0 81.9957810 -820754.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 -1.868200136D+03 3.606007520D+01 6.318624570D+00-8.650530610D-02 9.967502100D-04 -3.917206360D-06 5.747406960D-09 0.000000000D+00-1.006954079D+05 6.015877920D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 3.820665490D+04 3.941527300D+01-4.126525750D+00 6.668263800D-02-1.012297193D-04 7.512145620D-08-2.166255316D-11 0.000000000D+00-9.978730350D+04 4.485874100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 1.302902741D+06-5.743127140D+03 1.915554757D+01 2.948763080D-04-1.743186415D-07 2.865686013D-11-1.619783257D-15 0.000000000D+00-6.791053240D+04-8.564255710D+01 H3PO4 O=P(OH)3 Phosphoric acid HF298=-267.378 kcal Elke Goos G3B3 Stuttgart 3 T06/09 H 3.00P 1.00O 4.00 0.00 0.00 0 97.9951810 -1118709.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 -4.295474790D+03 1.505758206D+02 5.211392550D+00-1.075803753D-01 1.423367904D-03 -5.803798140D-06 8.548079750D-09 0.000000000D+00-1.372705851D+05 1.357170780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 6.877828410D+04-6.336546220D+02-5.811503100D-01 7.292512730D-02-1.175926437D-04 8.898714810D-08-2.573888504D-11 0.000000000D+00-1.329008776D+05 2.368825177D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 1.123325607D+06-4.156501310D+03 1.945097544D+01 1.410063043D-03-4.529220120D-07 6.307544050D-11-3.296226500D-15 0.000000000D+00-1.137486346D+05-8.153167990D+01 INO2 Nitro-Iodine HF298=14.4+/-1 kcal REF=Van Den Berg & Troe JCP 64,(1976),736 3 T10/10 I 1.00N 1.00O 2.00 0.00 0.00 0 172.9100100 60249.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 6.762973650D+00-1.523804981D+01 5.132762310D+00-3.108654401D-02 3.505594130D-04 -1.197568380D-06 1.451720017D-09 0.000000000D+00 5.770484610D+03 6.894985010D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 2.924709021D+04-6.223623430D+02 7.040883410D+00 5.122703110D-03-1.724150223D-06 -1.685044116D-09 1.044140562D-12 0.000000000D+00 8.581527030D+03-8.689893590D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 -1.057618654D+04-1.594581294D+03 1.120056157D+01-4.872453990D-04 1.094000413D-07 -1.274013489D-11 5.989107950D-16 0.000000000D+00 1.308229934D+04-3.401943880D+01 IR(cr) Iridium REFERENCE ELEMENT Gurvich Thermel 1992 HF298=0. 2 T 8/10 IR 1.00 0.00 0.00 0.00 0.00 0 192.2170000 0.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 1.453397314D+05-1.705731481D+03 1.088223293D+01-1.922156258D-02 2.701739701D-05 -1.897774572D-08 5.412217260D-12 0.000000000D+00 7.612094070D+03-5.795181250D+01 1000.000 2720.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 6.621661510D+06-2.361246728D+04 3.709484760D+01-2.521608374D-02 1.080300854D-05 -2.352361830D-09 2.135425657D-13 0.000000000D+00 1.444876167D+05-2.478311251D+02 IR(liq) Iridium REFERENCE ELEMENT Gurvich Thermel 1992 1 T 8/10 IR 1.00 0.00 0.00 0.00 0.00 0 192.2170000 0.000 2720.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -7.780535140D+07 1.034724550D+05-4.979481770D+01 1.556278247D-02-2.351971153D-06 1.819024522D-10-5.609848760D-15 0.000000000D+00-7.410776740D+05 4.058994210D+02 Ir(g) Iridium HF298=160.134 kcal Gurvich Thermel 1992 2 T08/10 IR 1.00 0.00 0.00 0.00 0.00 0 192.2170000 670000.656 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 1.149109323D+05-1.383363236D+03 9.174176780D+00-1.629713953D-02 2.067155140D-05 -1.241540960D-08 2.964362201D-12 0.000000000D+00 8.667893660D+04-2.893737502D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 1.551834718D+06-4.323025800D+03 6.149583870D+00-6.347485440D-04 9.079957440D-08 -5.532328640D-12 1.774500637D-16 0.000000000D+00 1.079663457D+05-1.903302271D+01 NHD Amidogen-D Hf:est. from NH2,H,&D data. Burcat G3B3 calc HF298=178.165 kJ 3 A 1/05 N 1.00H 1.00D 1.00 0.00 0.00 0 17.0287820 185158.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 -4.993418090D+01 3.417799340D+00 3.916046030D+00 1.017433770D-03-6.156388660D-06 1.588714872D-08-7.586315070D-12 0.000000000D+00 2.106313014D+04 2.270520198D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 -2.083051790D+04 3.070085577D+02 2.482160531D+00 2.329635542D-03 1.323745060D-06 -1.474807279D-09 3.488389320D-13 0.000000000D+00 1.959773000D+04 1.075697860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 1.839178663D+06-6.541639790D+03 1.166075210D+01-2.216506017D-03 6.344897290D-07 -8.475754160D-11 4.233668440D-15 0.000000000D+00 6.181216560D+04-5.405155890D+01 ND2 Amidogen-D2 Hf:est. from NH2,H,&D data. Jacox,1998 p133. HF298=181.937 kJ 3 g 4/01 N 1.00D 2.00 0.00 0.00 0.00 0 18.0349440 181936.570 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 5.795829930D+01-3.698834590D+00 4.101646560D+00-1.496950578D-03 1.301372256D-05 -6.557967160D-08 1.511998205D-10 0.000000000D+00 2.069347884D+04 1.355220369D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 8.579595290D+03-5.586479350D+01 3.957972620D+00-3.403516880D-05 3.943531620D-06 -2.725271565D-09 4.824243360D-13 0.000000000D+00 2.102064664D+04 1.743637134D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 1.640698700D+06-6.601936980D+03 1.285462910D+01-3.124045000D-03 9.271249180D-07 -1.254362422D-10 6.302121810D-15 0.000000000D+00 6.097051340D+04-6.159166930D+01 ND3 Hf:est. from NH3,H,&D data. Active Tables HF298=-54.583 kJ. 2 g 4/01 N 1.00D 3.00 0.00 0.00 0.00 0 20.0490460 -54500.706 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.000 1.045120370D+04 1.610166943D+02 8.574963230D-01 1.319688794D-02-1.153090144D-05 7.142495560D-09-2.109194351D-12 0.000000000D+00-8.190712600D+03 1.675921598D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.000 2.599516958D+06-1.013420124D+04 1.798028169D+01-3.582609800D-03 1.009922000D-06 -1.537638609D-10 9.106175650D-15 0.000000000D+00 5.400229290D+04-9.810988270D+01 NH2 AMIDOGEN RADICAL IUPAC Task Group for Selected Radicals B. Ruscic et al 2 IU3/03 N 1.00H 2.00 0.00 0.00 0.00 0 16.0225800 186200.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9911.000 -2.790344587D+04 4.257719860D+02 1.652609880D+00 5.526463870D-03-5.221624350D-06 4.112340910D-09-1.338074002D-12 0.000000000D+00 1.917549990D+04 1.384308120D+01 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9911.000 -1.056033680D+06 6.015369960D+03-9.565892000D+00 1.524740935D-02-6.986589490D-06 1.626762810D-09-1.514421193D-13 0.000000000D+00-1.313378631D+04 8.810668480D+01 NH2+ ATcT A HF298=1269.973+/-0.169 kJ 3 T09/09 N 1.00H 2.00E -1.00 0.00 0.00 0 16.0220714 1269973.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.634 -6.469242570D+01 4.215246630D+00 3.891901470D+00 1.384929400D-03-9.221208430D-06 2.942118160D-08-3.267372430D-11 0.000000000D+00 1.515336294D+05 4.273553510D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.634 -3.012825031D+04 4.675895200D+02 1.364493498D+00 6.337344550D-03-6.238202960D-06 4.727013020D-09-1.501444451D-12 0.000000000D+00 1.493345689D+05 1.476268084D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.634 1.901558285D+06-5.977980550D+03 9.846108420D+00-7.421781210D-04 1.066400662D-07 -7.687919970D-12 2.047350920D-16 0.000000000D+00 1.896172202D+05-4.419604370D+01 NH2- ATcT A HF298=105.910+/-0.479 kJ 3 T09/09 N 1.00H 2.00E 1.00 0.00 0.00 0 16.0231686 105910.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9923.524 -3.919355370D+01 2.569776807D+00 3.933469980D+00 8.659498760D-04-5.933416350D-06 2.002482610D-08-2.530730306D-11 0.000000000D+00 1.153607775D+04 2.842924826D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9923.524 -8.016569250D+03 8.084737170D+01 3.952482600D+00-1.816736448D-03 5.925479030D-06 -3.793408680D-09 7.934036500D-13 0.000000000D+00 1.110753566D+04 8.276627560D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9923.524 1.917440212D+06-6.293304800D+03 1.036618653D+01-1.017371794D-03 1.769605080D-07 -1.649768339D-11 6.379772960D-16 0.000000000D+00 5.138118770D+04-4.787394250D+01 ND2H Burcat G3B3 calc. HF298=-48.697 kJ 3 A12/04 N 1.00D 2.00H 1.00 0.00 0.00 0 19.0428840 -52748.069 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 -2.675051301D+02 1.912189409D+01 3.453371740D+00 7.922547840D-03-6.018665970D-05 2.164430437D-07-2.438122173D-10 0.000000000D+00-7.616270260D+03 4.441096640D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 -4.856971580D+04 8.950405450D+02-2.011305094D+00 1.657256689D-02-1.408934397D-05 7.944224480D-09-2.104119381D-12 0.000000000D+00-1.163373730D+04 3.497786790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 2.221289980D+06-8.451971330D+03 1.456423783D+01-1.400743752D-03 2.484261636D-07 -2.368354311D-11 9.384194950D-16 0.000000000D+00 4.440581420D+04-7.479987780D+01 NH2D Burcat G3B3 calc 3 A12/04 N 1.00H 2.00D 1.00 0.00 0.00 0 18.0367220 -48696.635 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 -3.596897510D+02 2.456032332D+01 3.333047520D+00 9.157442470D-03-6.618807380D-05 2.317196007D-07-2.816644226D-10 0.000000000D+00-7.140678420D+03 4.531549450D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 -6.498046530D+04 1.072265729D+03-2.475622837D+00 1.624376724D-02-1.322401021D-05 6.948773350D-09-1.663273766D-12 0.000000000D+00-1.206409971D+04 3.774933800D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 2.640864229D+06-9.102278180D+03 1.424052433D+01-1.084511410D-03 1.528003771D-07 -1.075585489D-11 2.755828878D-16 0.000000000D+00 4.982123210D+04-7.399950830D+01 NH2O HF298=15.839+/-2 kcal Burcat G3B3 3 T09/09 N 1.00H 2.00O 1.00 0.00 0.00 0 32.0220200 66270.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 1.091068528D+03-8.111308700D+01 6.365804770D+00-3.370247240D-02 2.348391624D-04 -6.944189910D-07 7.813606850D-10 0.000000000D+00 6.963202160D+03-4.912464540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 -7.914916580D+04 1.202955223D+03-3.225917800D+00 2.115137421D-02-1.954540783D-05 1.002713641D-08-2.119721948D-12 0.000000000D+00 1.026590297D+03 4.387665560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 1.983232979D+06-7.139247570D+03 1.328992483D+01-8.295970530D-04 1.145760468D-07 -7.807052070D-12 1.869181072D-16 0.000000000D+00 5.072093700D+04-6.255577200D+01 NH3 Amonia RRHO G3B3 Calculations Burcat HF298=-45.567+/-0.03 kJ (Active Tables) 3 T12/04 H 3.00N 1.00 0.00 0.00 0.00 0 17.0305600 -45567.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 -3.969656020D+02 2.677465300D+01 3.282598830D+00 9.726799600D-03-6.982624560D-05 2.473738169D-07-3.241769680D-10 0.000000000D+00-6.767587620D+03 3.180647630D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 -6.923097090D+04 1.082323341D+03-2.164172163D+00 1.457535955D-02-1.142793378D-05 5.828056060D-09-1.302402573D-12 0.000000000D+00-1.179178109D+04 3.483398130D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 3.068093467D+06-9.742221370D+03 1.389618631D+01-7.560524970D-04 5.377927410D-08 2.624956558D-12-4.106593360D-16 0.000000000D+00 5.509291850D+04-7.415605930D+01 NH3+ ATcT A HF298=943.294+/-0.03 kJ Vib etc Burcat G3B3 calc 2 T09/09 N 1.00H 3.00E -1.00 0.00 0.00 0 17.0300114 943294.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10094.047 -3.301345740D+04 7.675416620D+02-1.808432615D+00 1.801552902D-02-1.966753791D-05 1.299068068D-08-3.536404510D-12 0.000000000D+00 1.088558835D+05 3.200306510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10094.047 2.953453249D+06-9.297311240D+03 1.376568851D+01-7.561620160D-04 6.204477950D-08 9.561462050D-13-3.065357829D-16 0.000000000D+00 1.711432993D+05-7.179798850D+01 NO2+ HF298=964.409 kJ REF= ATcT A 2005 3 ATcT A N 1.00O 2.00E -1.00 0.00 0.00 0 46.0049914 964409.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10318.142 1.042926456D+03-6.941293460D+01 5.784735440D+00-2.193929948D-02 1.267897352D-04 -2.789414624D-07 1.979712001D-10 0.000000000D+00 1.149758310D+05-1.718752931D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10318.142 1.211251602D+04-1.802025153D+02 4.591363990D+00 5.266134640D-04 4.206430130D-06 -4.547153340D-09 1.455418638D-12 0.000000000D+00 1.156372414D+05 1.493901356D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10318.142 2.665920126D+05-1.951303684D+03 7.879414540D+00-1.025897586D-04-3.767553850D-08 1.070750552D-11-5.622029250D-16 0.000000000D+00 1.257190383D+05-2.126704430D+01 NO3+ ATcT A HF298=1292.57+/-1.09 kJ 3 T09/09 N 1.00O 3.00E -1.00 0.00 0.00 0 62.0043914 1292570.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12518.804 -6.018198420D+03 4.261580920D+02-7.377496630D+00 1.379099147D-01-7.419347760D-04 2.123854449D-06-2.458196215D-09 0.000000000D+00 1.525907950D+05 5.204573180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12518.804 -1.002199772D+05 1.580031856D+03-5.775111850D+00 3.742954000D-02-4.334505500D-05 2.539266209D-08-6.026673020D-12 0.000000000D+00 1.465148672D+05 5.888694610D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12518.804 -2.008506217D+05-1.302459298D+03 1.097120386D+01-3.897799220D-04 8.658077970D-08 -9.986268940D-12 4.655551360D-16 0.000000000D+00 1.591571467D+05-3.666104430D+01 NO3- Gurvich,1989 HF298=-312.185+/-0.65 REF=ATcT A 2 ATcT A N 1.00O 3.00E 1.00 0.00 0.00 0 62.0054886 -312185.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10773.105 -4.349108520D+04 1.232693790D+03-8.035035410D+00 4.756726430D-02-6.020047200D-05 3.833186530D-08-9.845341100D-12 0.000000000D+00-4.397407910D+04 6.738786660D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10773.105 -3.864253980D+05-1.186090035D+03 1.084127278D+01-3.229412880D-04 6.902166240D-08 -7.703126360D-12 3.492057980D-16 0.000000000D+00-3.501392920D+04-3.752140960D+01 NT Tritium Nitrogen (g) HF298=124.1604+/-2. kcal Burcat G3B3 2 T10/10 H 3.00N 1.00 0.00 0.00 0.00 0 17.0227 519487.114 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8652.378 1.378087472D+04-2.532875037D+02 5.424971340D+00-7.423850330D-03 1.422868814D-05 -1.109823873D-08 3.187702410D-12 0.000000000D+00 6.257616330D+04-7.072612970D+00 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8652.378 -1.245358329D+05-3.017284214D+02 4.234312730D+00 3.750641820D-04-1.226582480D-07 2.061687173D-11-1.305074418D-15 0.000000000D+00 6.270553570D+04-2.497708585D+00 N2D2,cis Hf:Use NASA data for N2H2,H,&D. Chase,1998 p1044 6/77. 3 g 6/01 N 2.00D 2.00 0.00 0.00 0.00 0 32.0416840 202857.330 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 -2.399940286D+01 5.661644780D+00 3.701912170D+00 6.686652450D-03-7.208786370D-05 3.472000350D-07-4.863829910D-10 0.000000000D+00 2.314464021D+04 4.982392220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 -3.633597520D+04 8.446286860D+02-2.953508975D+00 2.293369706D-02-2.124650911D-05 1.110642386D-08-2.588542391D-12 0.000000000D+00 1.949200768D+04 4.042235700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 8.688501880D+05-5.279214660D+03 1.353694086D+01-1.312935472D-03 2.752278757D-07 -3.038522963D-11 1.369584169D-15 0.000000000D+00 5.342437900D+04-6.261032940D+01 N2H Burcat G3B3 calc HF298=60.176 kcal . 3 T 1/06 N 2.00H 1.00 0.00 0.00 0.00 0 29.0214200 251776.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 -1.341564522D+02 9.013952070D+00 3.761191920D+00 3.150900178D-03-2.124635640D-05 6.462629190D-08-5.125968310D-11 0.000000000D+00 2.905289083D+04 5.138193520D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 -2.234849766D+04 3.799796780D+02 1.747089322D+00 4.729753260D-03-7.588910180D-08 -1.751925418D-09 6.583999590D-13 0.000000000D+00 2.731434238D+04 1.680375906D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 9.759574290D+05-4.187312640D+03 9.644079210D+00-9.381345650D-04 1.899951707D-07 -2.042744637D-11 9.020082270D-16 0.000000000D+00 5.440933700D+04-3.669269970D+01 N2H3 Hydrazine radical ATcT A value HF298=220.58+/-1.34 kJ 3 T09/04 H 3.00N 2.00 0.00 0.00 0.00 0 31.0373000 220580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10634.472 8.157102650D+02-4.932918440D+01 5.077126960D+00-9.344061150D-03 9.532433580D-06 2.411763653D-07-5.715122470D-10 0.000000000D+00 2.541687619D+04 7.273686190D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10634.472 -7.716894960D+04 1.486591345D+03-7.361159420D+00 3.908582880D-02-4.490416760D-05 2.830850914D-08-7.306539970D-12 0.000000000D+00 1.860242020D+04 6.507887110D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10634.472 2.741023776D+06-9.835142340D+03 1.711965196D+01-8.763115550D-04 8.397231870D-08 -1.067412578D-12-2.334067790D-16 0.000000000D+00 8.574872350D+04-8.886320100D+01 N2O3+ HF298=1036.847 kJ REF=ATcT A 3 ATcT/A N 2.00O 3.00E -1.00 0.00 0.00 0 76.0111314 1036847.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18576.793 2.154950526D+03-1.521304053D+02 6.452108790D+00 3.755357480D-02-2.306374830D-04 7.734560520D-07-1.031410430D-09 0.000000000D+00 1.229741299D+05-4.425350310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18576.793 -5.163885350D+03-1.660028317D+02 9.069422110D+00 1.147042123D-03 7.291421290D-06 -8.504757350D-09 2.874912999D-12 0.000000000D+00 1.228278172D+05-1.425931135D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18576.793 5.682097040D+05-3.601324570D+03 1.552614789D+01-9.740221610D-04 2.106114826D-07 -2.384495931D-11 1.097088121D-15 0.000000000D+00 1.425501640D+05-5.845647550D+01 N2O4 Gurvich,1989 pt1 p342 pt2 p212. HF298=ATcT A 3 ATcT A N 2.00O 4.00 0.00 0.00 0.00 0 92.0110800 10785.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 -3.084651334D+03 2.030419771D+02-9.786095160D-01 6.946826490D-02-2.579280690D-04 7.254761250D-07-9.361841750D-10 0.000000000D+00-1.385681547D+03 2.902529520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 -2.941486747D+04 4.348742130D+02 5.050918980D-01 3.687234780D-02-4.127344820D-05 2.279489121D-08-5.033385560D-12 0.000000000D+00-2.746742143D+03 2.568165502D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 -4.148516440D+05-1.717062723D+03 1.685262088D+01-5.639369710D-04 1.284830830D-07 -1.498674039D-11 6.905908860D-16 0.000000000D+00 4.998498710D+03-6.650763720D+01 N2O5 Gurvich,1989 pt1 p343 pt2 p213. HF298=ATcT A 3 ATcT A N 2.00O 5.00 0.00 0.00 0.00 0 108.0104800 15437.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 1.442720519D+02-1.000137073D+02 1.032265716D+01-6.389343530D-02 6.157005820D-04 -1.954392289D-06 2.235229874D-09 0.000000000D+00-4.423909710D+02-1.183154704D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 6.066391160D+04-1.177157047D+03 1.225149051D+01 9.200692300D-03-1.854879627D-06 -4.403084750D-09 2.337164802D-12 0.000000000D+00 4.729329280D+03-3.325486990D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 7.803850070D+04-3.441838610D+03 2.068581282D+01-1.153454649D-03 2.802890968D-07 -3.571310450D-11 1.756057638D-15 0.000000000D+00 1.579683699D+04-8.535847440D+01 N3 Azide Radical HF298=453.54+/-3.5 kJ REF=Ruscic ATcT A 3 tpis89 N 3.00 0.00 0.00 0.00 0.00 0 42.0202200 453540.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 -1.372959871D+03 6.039838280D+01 3.316425290D+00-1.240715437D-04-3.153248619D-05 3.201640360D-07-6.306278650D-10 0.000000000D+00 5.315495460D+04 7.968782060D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 3.152079651D+04-2.688627772D+02 3.155651604D+00 7.170607130D-03-4.848774420D-06 1.360573627D-09-7.844587670D-14 0.000000000D+00 5.496622430D+04 6.190791060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 2.682811514D+05-2.405151025D+03 9.179447060D+00-6.438433210D-04 1.384085209D-07 -1.558595317D-11 7.136659610D-16 0.000000000D+00 6.650918450D+04-3.167823290D+01 N3H Azidic Acid HF298=291.713+/-0.65 kJ REF=Ruscic ATcT A. 3 g 4/99 N 3.00H 1.00 0.00 0.00 0.00 0 43.0281600 291713.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 2.602919261D+03-1.839146088D+02 9.102623920D+00-6.941018410D-02 4.669767910D-04 -1.366963819D-06 1.563364495D-09 0.000000000D+00 3.435376860D+04-1.474289413D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 -6.848907990D+02 1.239410173D+02 1.445266741D+00 1.577468680D-02-1.672882036D-05 1.017709930D-08-2.637237240D-12 0.000000000D+00 3.337323610D+04 1.691755788D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 1.134067359D+06-5.010576890D+03 1.269359027D+01-7.979768110D-04 1.483515826D-07 -1.374547570D-11 5.413497620D-16 0.000000000D+00 6.340842140D+04-5.447866890D+01 N3H+ Azidic Acid Cation HF298=1334.177 +/-0.957 kJ ATcT A 2005 . 3 T10/09 N 3.00H 1.00E -1.00 0.00 0.00 0 43.0276114 1334177.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11457.558 6.323141350D+02-7.968219050D+01 7.374951680D+00-6.460080730D-02 5.763840790D-04 -2.098734003D-06 2.885560675D-09 0.000000000D+00 1.593011321D+05-5.900471280D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11457.558 -1.525499936D+03 1.307431932D+01 2.926169334D+00 1.220138282D-02-1.239135737D-05 7.458462240D-09-1.948792449D-12 0.000000000D+00 1.590649937D+05 1.006096059D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11457.558 1.094611333D+06-4.748836550D+03 1.257794359D+01-7.948750280D-04 1.415834770D-07 -1.355249348D-11 5.390519240D-16 0.000000000D+00 1.872020905D+05-5.209185030D+01 O singlet (Excited specie) HF298=438.534 kJ Ruscic ATcT calc 04/06 3 ATcT A O 1.00 0.00 0.00 0.00 0.00 0 15.9994000 438523.000 100.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 1.254325608D+04-5.430767350D+02 1.219552320D+01-9.138083640D-02 4.796571960D-04 -1.329764741D-06 1.521408426D-09 0.000000000D+00 5.398059430D+04-3.769150280D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 2.412338030D+02-3.371406230D+00 2.518241097D+00-4.944663570D-05 7.101548530D-08 -5.162968740D-11 1.492217031D-14 0.000000000D+00 5.201276310D+04 4.514661820D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 4.187049580D+04-1.130298676D+02 2.609784472D+00-4.449626940D-05 5.158263130D-09 7.860921700D-13-1.009307216D-16 0.000000000D+00 5.272972070D+04 3.807720850D+00 OT Tritium Hydroxyl (g) HF298=6.418+/-2. kcal Burcat G3B3 2 T10/10 H 3.00O 1.00 0.00 0.00 0.00 0 19.0154 26853.749 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9075.687 8.028654750D+04-1.208758382D+03 1.120011997D+01-2.385834976D-02 3.774277270D-05 -2.797607486D-08 8.016489690D-12 0.000000000D+00 7.825205010D+03-3.852439990D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9075.687 4.279681720D+05-1.778781253D+03 5.621514250D+00-3.425767220D-04 7.590450810D-08 -7.873521600D-12 3.304671650D-16 0.000000000D+00 1.309798858D+04-1.238597177D+01 O2 singlet (excited) HF298=94.418 kJ Ruscic ATcT A+ 2006 3 Mar06 O 2.00 0.00 0.00 0.00 0.00 0 31.9988000 94418.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 -2.009904131D+02 1.346388920D+01 3.141685234D+00 4.847470780D-03-3.494316710D-05 1.272920935D-07-1.816536511D-10 0.000000000D+00 1.026654805D+04 5.761356490D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 -4.308178830D+04 6.469245290D+02-1.630846480D-02 7.968053810D-03-6.153887800D-06 1.837527614D-09 8.346519230D-15 0.000000000D+00 7.226839680D+03 2.418668109D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 -1.158486711D+05 2.988831472D+02 3.156638615D+00 1.192512956D-03-3.199716530D-07 3.649520020D-11-1.135173114D-15 0.000000000D+00 8.280596560D+03 6.345611670D+00 O3+ Ozone Cation ATcT A 2005 HF298=1356.14+/-0.33 kJ 3 T10/09 O 3.00E -1.00 0.00 0.00 0.00 0 47.9976514 1356140.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10510.884 9.772276920D+02-6.372217390D+01 5.591148920D+00-1.866550110D-02 9.851535990D-05 -1.700225628D-07 1.107681235D-10 0.000000000D+00 1.620498282D+05-7.948338940D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10510.884 2.011771563D+03 3.253732240D+02-1.091227929D+00 2.473693772D-02-3.485530140D-05 2.412711905D-08-6.620942550D-12 0.000000000D+00 1.607473847D+05 3.008507680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10510.884 -2.912251413D+05-1.290902442D+02 7.049944650D+00-4.083705920D-06-2.061961774D-09 5.215336370D-13-3.525625980D-17 0.000000000D+00 1.609125298D+05-1.305185894D+01 O3- Ozone Anion ATcT A 2005 HF298=-67.049+/-0.203 kJ 3 T10/09 O 3.00E 1.00 0.00 0.00 0.00 0 47.9987486 -67049.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10631.123 1.283027624D+03-8.329479350D+01 6.067508640D+00-2.401592883D-02 1.237512252D-04 -1.892987817D-07 5.125070070D-11 0.000000000D+00-9.069413980D+03-1.829408598D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10631.123 3.487237040D+04-2.071474009D+02 1.921229660D+00 1.778727459D-02-2.651259690D-05 1.898289485D-08-5.332277880D-12 0.000000000D+00-7.931052950D+03 1.405134822D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10631.123 -2.774427347D+05-5.823301320D+01 7.000371420D+00 1.466112111D-05-6.008598980D-09 9.557967940D-13-5.468818780D-17 0.000000000D+00-1.062135654D+04-1.152778670D+01 Os(cr) Osmium REFERENCE ELEMENT Gurvich's Thermel 1992 HF298=0.0 2 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 0 190.2300000 0.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 2.443460219D+04-4.846809610D+02 5.388054870D+00-5.351394640D-03 7.196305980D-06 -4.744742670D-09 1.293780708D-12 0.000000000D+00 1.420061757D+03-2.695710048D+01 1000.000 3300.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 -1.344920042D+05 4.477004480D+02 2.439352868D+00 6.246221920D-04-1.285620053D-07 7.745021220D-11-4.313822430D-15 0.000000000D+00-3.723140520D+03-9.331727390D+00 Os(liq) Osmium REFERENCE ELENENT Gurvich's Thermel 1992 HF298=0.0 1 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 0 190.2300000 0.000 3300.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 1.470652206D+08-2.050725679D+05 1.241829301D+02-3.601053140D-02 6.119840880D-06 -5.498947680D-10 2.040906959D-14 0.000000000D+00 1.452096049D+06-9.555194330D+02 OS Osmium (g) Gurvich's Thermel 1992 HF298=188.337 kcal 2 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 0 190.2300000 788002.008 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 7.027501650D+05-7.685970590D+03 3.617982690D+01-7.583891520D-02 9.244741050D-05 -5.768944170D-08 1.466344282D-11 0.000000000D+00 1.327970163D+05-1.858195330D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 3.416388830D+06-9.386404970D+03 1.115584467D+01-3.050049239D-03 7.177491920D-07 -7.768065800D-11 3.255064890D-15 0.000000000D+00 1.549920398D+05-5.576651140D+01 PD3 Phosphine-D3 HF298=-1.188+/-2 kcal REF=Burcat G3B3 3 T12/10 D 3.00P 1.00 0.00 0.00 0.00 0 37.0160670 -4970.592 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 -7.291638810D+01 1.554706899D+01 3.192388230D+00 1.821193842D-02-2.004095574D-04 1.012885973D-06-1.652943350D-09 0.000000000D+00-1.910704899D+03 6.283974510D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 9.064404550D+03 7.531176490D+01 1.360416781D+00 1.313812732D-02-5.622249570D-06 -2.035330658D-09 1.653701179D-12 0.000000000D+00-1.933158619D+03 1.556701470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 2.138252592D+05-3.285782770D+03 1.243324456D+01-9.752312010D-04 2.168857101D-07 -2.507218955D-11 1.171878404D-15 0.000000000D+00 1.535463506D+04-5.324324690D+01 PH2 Phosphino Radical Burcat G3B3 calc HF298=135.47+/-8 kJ 3 A 5/05 P 1.00H 2.00 0.00 0.00 0.00 0 32.9896410 135474.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 1.844257498D+01-1.331752200D+00 4.041097760D+00-7.143785530D-04 7.485978430D-06 -4.427380030D-08 1.128189125D-10 0.000000000D+00 1.509882539D+04 2.611514683D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 3.665434070D+03-1.774304789D+01 4.043830630D+00-1.415691707D-03 7.512214300D-06 -6.109729410D-09 1.599821477D-12 0.000000000D+00 1.520927473D+04 2.643020700D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 1.175949763D+06-4.844891530D+03 1.025668626D+01-1.168701795D-03 2.127219563D-07 -1.574155835D-11 3.445818380D-16 0.000000000D+00 4.461953140D+04-4.274357570D+01 PH3 Phosphine RRHO Burcat G3B3 calc HF298=11.79+/-8. kJ 3 A 6/05 P 1.00H 3.00 0.00 0.00 0.00 0 33.9975810 11786.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 -1.997631912D+02 1.437034650D+01 3.591816030D+00 5.731398880D-03-3.993756510D-05 1.125487238D-07-1.549261746D-11 0.000000000D+00 1.529073240D+02 3.992733270D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 -2.496968335D+04 6.768677200D+02-1.684504087D+00 1.766581039D-02-1.461125828D-05 7.751844680D-09-2.041550254D-12 0.000000000D+00-2.690966759D+03 3.233188410D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 1.290688225D+06-6.624214330D+03 1.436871146D+01-1.599887211D-03 3.315817320D-07 -3.626095670D-11 1.621585251D-15 0.000000000D+00 3.919585790D+04-7.132353360D+01 Pd(cr) Paladium REFERENCE ELEMENT Gurvich's Thermel 1992 HF298=0.0 2 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 0 106.4200000 0.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -1.072778435D+04-1.131840503D+02 4.017893070D+00-1.919890987D-03 2.054458107D-06 -5.309020590D-10 2.185757457D-14 0.000000000D+00-5.208177280D+02-1.832413939D+01 1000.000 1827.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -1.508458073D+08 6.675655930D+05-1.216479301D+03 1.177474131D+00-6.333996430D-04 1.804602785D-07-2.125574423D-11 0.000000000D+00-3.961891550D+06 8.088155070D+03 Pd(liq) Paladium REFERENCE ELEMENT Gurvich's Thermel 1992 1 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 0 106.4200000 0.000 1827.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 7.281245160D+06-1.150574577D+04 1.142771485D+01-1.522387508D-03 1.251099369D-07 4.846255680D-12-8.951009070D-16 0.000000000D+00 7.941400220D+04-7.652097100D+01 Pd(g) Paladium gas Gurvich's Thermel 1992 HF298=89.866 kcal 2 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 0 106.4200000 375999.344 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -5.880771660D+04 6.566733380D+02-4.016853440D-01 6.427045040D-03-7.357740150D-06 3.899487290D-09-6.066126150D-13 0.000000000D+00 4.117505300D+04 2.263084810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -2.601490442D+07 8.853757290D+04-1.119547362D+02 6.918305030D-02-1.969323770D-05 2.634599793D-09-1.339845199D-13 0.000000000D+00-5.073322150D+05 8.118300910D+02 Pd+(g) Paladium Cation HF298=283.602 kcal Gurvich's Thermel 1992 2 T 9/10 PD 1.00E -1.00 0.00 0.00 0.00 0 106.4194514 1186590.768 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 -3.837649780D+04 4.064915480D+02 7.478150060D-01 4.052510420D-03-5.483020830D-06 4.116679500D-09-1.196978347D-12 0.000000000D+00 1.399063021D+05 1.777310901D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 1.076381644D+06-2.941637339D+03 4.978933630D+00-5.087867890D-04-1.250762113D-08 1.352667673D-11-7.894198400D-16 0.000000000D+00 1.611616912D+05-1.135046185D+01 Pt (cr) REFERENCE ELEMENTS Gurvich Thermel 1992 HF298=0. kJ 2 T08/10 PT 1.00 0.00 0.00 0.00 0.00 0 195.0780000 0.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -2.885343789D+04 2.424582072D+02 1.920721791D+00 2.952416681D-03-2.722828634D-06 1.440211554D-09-2.564505256D-13 0.000000000D+00-2.160761820D+03-6.064583310D+00 1000.000 2042.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -1.016365531D+06 4.233068640D+03-4.355283790D+00 7.462371980D-03-3.771096310D-06 1.088337846D-09-9.335719740D-14 0.000000000D+00-2.628863394D+04 3.687607820D+01 Pt (liq) REFERENCE ELEMENTS Gurvich Thermel 1992 1 T08/10 PT 1.00 0.00 0.00 0.00 0.00 0 195.0780000 0.000 2042.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -4.246881470D+08 7.692113930D+05-5.598901810D+02 2.154468983D-01-4.496162760D-05 4.871252010D-09-2.141924726D-13 0.000000000D+00-5.259393010D+06 4.247089450D+03 PT+ Platinum cation (gas) Gurvich's Thermel 1992 HF298=342.212 kcal 2 T 9/10 PT 1.00E -1.00 0.00 0.00 0.00 0 195.0774514 1431815.008 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 3.000628256D+13-3.328724620D+11 1.479727879D+09-3.382049080D+06 4.201022430D+03 -2.695253663D+00 6.994265440D-04 0.000000000D+00 1.674235772D+12-8.534281880D+09 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 6.436203090D+12-1.706809887D+10 1.735986652D+07-8.713487620D+03 2.272756240D+00 -2.942176688D-04 1.490883578D-08 0.000000000D+00 1.105923421D+11-1.260098604D+08 PT- Platinum anion (gas) HF298=84.398 kcal REF= Gurvich's Thermel 1992 2 T 9/10 PT 1.00E 1.00 0.00 0.00 0.00 0 195.0785486 353121.232 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 -3.579641160D+04 3.948859370D+02 7.564306590D-01 3.950767500D-03-4.850268700D-06 3.062579759D-09-7.781213240D-13 0.000000000D+00 3.973655550D+04 1.752059056D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 -7.343581070D+05 1.000277746D+03 3.356052810D+00-2.044981807D-03 1.111786273D-06 -2.002314498D-10 1.193197497D-14 0.000000000D+00 3.392468830D+04 3.723960140D+00 SF5Br JANAF 12/77 estim HF298=-972.8+/-59. kJ 3 J 77 S 1.00F 5.00BR 1.00 0.00 0.00 0 206.9620160 -972800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 -2.392836349D+02 6.173439180D+01 1.683384387D+00 1.521902645D-02 2.801544093D-04 -1.048547151D-06 1.201856595D-09 0.000000000D+00-1.194959670D+05 2.066226001D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 2.561755532D+05-3.997877640D+03 2.242740867D+01 8.419188520D-03-2.262748944D-05 1.993830451D-08-6.252875890D-12 0.000000000D+00-1.002602447D+05-1.012894840D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 -7.506621750D+05-1.101273173D+02 1.901126883D+01 1.996347520D-05-8.997097020D-09 1.474155273D-12-8.556934440D-17 0.000000000D+00-1.243128058D+05-7.213490310D+01 SF5Cl JANAF 12/77 HF298=-1038.9+/-10.5 kJ 3 J 77 S 1.00F 5.00CL 1.00 0.00 0.00 0 162.5107160 -1038900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 -1.701764554D+03 6.527920230D+01 4.758361290D+00-6.623375420D-02 9.519452680D-04 -3.484809980D-06 4.547430460D-09 0.000000000D+00-1.274489817D+05 1.133734640D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 2.734599142D+05-4.278246740D+03 2.303681046D+01 7.590363260D-03-2.190241664D-05 1.956199960D-08-6.165393900D-12 0.000000000D+00-1.067053580D+05-1.065972104D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 -7.793779590D+05-1.469965255D+02 1.904023110D+01 7.869869570D-06-6.227546060D-09 1.147025908D-12-7.002937370D-17 0.000000000D+00-1.321496167D+05-7.377163490D+01 SB SOLID REFERENCE ELEMENT Barin 1995 1 0.00 0.00 0.00 0.00 0.00 0 121.7600000 0.000 298.150 904.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5900.000 -3.688510790D+05 3.974718600D+03-1.485176629D+01 4.282008060D-02-5.678569950D-05 4.039847530D-08-1.125430187D-11 0.000000000D+00-2.093146378D+04 9.077343400D+01 SB LIQUID REFERENCE ELEMENT Barin 1995 1 0.00 0.00 0.00 0.00 0.00 0 121.7600000 0.000 904.000 1891.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5900.000 4.259482220D+05-1.934209900D+03 7.387861150D+00-3.556714690D-03 1.945249002D-06 -5.606838750D-10 6.656068340D-14 0.000000000D+00 1.241325141D+04-3.789101680D+01 Sb GAS REF=Barin 95 HF298=264.55 kJ 2 T04/09 SB 1.00 0.00 0.00 0.00 0.00 0 121.7600000 264550.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -5.802582120D+04 6.860938960D+02-7.655801020D-01 8.006355370D-03-1.066181535D-05 7.309241510D-09-2.014240085D-12 0.000000000D+00 2.766726756D+04 2.604360379D+01 1000.000 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -8.304496020D+05 3.249853470D+03-2.755910467D+00 4.638186100D-03-2.434158423D-06 7.135019070D-10-7.899356000D-14 0.000000000D+00 1.137876834D+04 4.293897560D+01 SbCl singlet Allendorf JPC A 110,(2006),5919 HF298=42.5+/-2.7 3 T03/09 SB 1.00CL 1.00 0.00 0.00 0.00 0 157.2127000 177820.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 -1.436035476D+03 8.134303070D+01 1.992622255D+00 7.320312260D-03 5.218064480D-05 -3.391781850D-07 6.038313610D-10 0.000000000D+00 1.993162951D+04 1.609201758D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 5.431271550D+04-7.418149980D+02 6.312075730D+00 2.779883171D-03-1.069986843D-05 1.052587075D-08-3.486267060D-12 0.000000000D+00 2.386531170D+04-8.736669550D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 -2.660413603D+05 1.018360010D+03 3.708448220D+00 3.505276210D-04-7.563351600D-08 8.957729170D-12-4.268310990D-16 0.000000000D+00 1.359505328D+04 1.059996580D+01 SbCl2 Allendorf JPC A 110,(2006),5919 HF298=-23.6+/-1.02 kcal 3 T02/09 SB 1.00CL 2.00 0.00 0.00 0.00 0 192.6654000 -98742.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 -1.457124976D+03 8.183849900D+01 2.486096618D+00 7.797573970D-03 4.132349180D-05 -2.743304711D-07 4.992551020D-10 0.000000000D+00-1.348744404D+04 1.716925335D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 -1.028357352D+04 2.889485292D+02 7.249394600D-01 1.805375171D-02-2.425757420D-05 1.616548842D-08-4.302624750D-12 0.000000000D+00-1.439089093D+04 2.611279542D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 -1.980487240D+05-2.609491136D+02 7.171814690D+00-6.105978040D-05 1.208860774D-08 -1.253060730D-12 5.295963640D-17 0.000000000D+00-1.307830499D+04-8.771196730D+00 SbCL3 Allendorf JPC A 110,(2006),5919 3 T02/09 SB 1.00CL 3.00 0.00 0.00 0.00 0 228.1181000 -313381.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 -2.258275566D+03 1.109749756D+02 7.776308710D-01 6.910809160D-02-1.790609240D-04 -2.605554344D-08 5.758083210D-10 0.000000000D+00-4.026302240D+04 2.343114167D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 1.394356667D+04-7.068035070D+02 1.278549566D+01-6.071379990D-03 7.476783120D-06 -4.855870260D-09 1.289708096D-12 0.000000000D+00-3.721629130D+04-3.259829110D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 -4.442318010D+04-5.774318770D+01 1.005366448D+01-2.511352892D-05 6.234511310D-09 -7.812113790D-13 3.880015300D-17 0.000000000D+00-4.051516550D+04-1.671453075D+01 SbCL5 Allendorf JPC A 110,(2006),5919 HF298=-103.5+/-2.18 kcal 3 T03/09 SB 1.00CL 5.00 0.00 0.00 0.00 0 299.0235000 -433044.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 -1.882363392D+03 1.786789357D+02-3.593306520D+00 1.800395398D-01-7.519304300D-04 1.509380998D-06-1.139131853D-09 0.000000000D+00-5.583655450D+04 4.051565310D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 2.442478250D+04-1.313515712D+03 2.114556519D+01-1.116785253D-02 1.371065514D-05 -8.884244890D-09 2.355578959D-12 0.000000000D+00-5.042998310D+04-7.117010530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 -8.601284310D+04-1.054970233D+02 1.609787747D+01-4.575741180D-05 1.135194646D-08 -1.421806075D-12 7.059341070D-17 0.000000000D+00-5.658164770D+04-4.179362140D+01 SbF Hubert & Herzberg HF298=-74.128 Barin 3 T03/09 SB 1.00F 1.00 0.00 0.00 0.00 0 140.7584032 -74128.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 1.642996503D+03-1.081560405D+02 6.251006000D+00-3.350939930D-02 1.932101760D-04 -4.348980700D-07 3.553434790D-10 0.000000000D+00-9.681377830D+03-2.960081352D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 8.685881650D+04-1.122159615D+03 7.424089290D+00 7.891882540D-04-8.640396030D-06 9.423909310D-09-3.238631480D-12 0.000000000D+00-4.419885740D+03-1.704440088D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 -1.025716791D+06 3.435340820D+03 6.672643120D-01 2.076678968D-03-4.833785240D-07 5.514196850D-11-2.472213659D-15 0.000000000D+00-3.192552530D+04 3.057918833D+01 SbF3 Barin 95 HF298=-812.533 kJ 2 T03/09 SB 1.00F 3.00 0.00 0.00 0.00 0 178.7552096 -812533.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -2.554180644D+05 1.611038816D+03 1.024213467D+00 2.379584474D-02-3.441989530D-05 2.565064747D-08-7.587535490D-12 0.000000000D+00-1.088664572D+05 2.880078438D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 7.350199720D+05-2.443906872D+03 1.197423767D+01-5.343837210D-04 9.791845780D-08 -1.046966832D-11 4.798223800D-16 0.000000000D+00-8.525861830D+04-3.667100630D+01 SbOH singlet Allendorf JPC A 110,(2006),5919 HF298=16.3+/-4.73kcal 3 T04/09 SB 1.00O 1.00H 1.00 0.00 0.00 0 138.7673400 68199.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 1.235940548D+03-8.242885570D+01 6.127167270D+00-2.631106764D-02 1.537752169D-04 -3.493323860D-07 2.985623765D-10 0.000000000D+00 7.210885900D+03-1.154573011D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 3.276805040D+04-3.021528508D+02 3.537475790D+00 1.026622991D-02-1.708403095D-05 1.355660195D-08-4.058117900D-12 0.000000000D+00 8.648943030D+03 7.117035400D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 7.173346290D+05-2.208525056D+03 7.331021690D+00 1.809985951D-04-8.450581930D-08 1.317654340D-11-7.265833190D-16 0.000000000D+00 2.065920174D+04-1.556634418D+01 SbOH tripet Allendorf JPC A 110,(2006),5919 HF298=5.1+/-1.53 kcal 3 T04/09 SB 1.00O 1.00H 1.00 0.00 0.00 0 138.7673400 21338.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 1.511368313D+03-1.027297438D+02 6.717384240D+00-3.475296230D-02 2.133927578D-04 -5.297743590D-07 4.983024320D-10 0.000000000D+00 1.626355935D+03-2.351915917D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 4.834659520D+04-5.835116810D+02 5.300661380D+00 5.901951590D-03-1.152704584D-05 9.954504790D-09-3.116117751D-12 0.000000000D+00 4.294099030D+03-1.535434213D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 7.373529720D+05-2.202070615D+03 7.339640890D+00 1.741489329D-04-8.246971510D-08 1.289872473D-11-7.121192460D-16 0.000000000D+00 1.503609794D+04-1.435372957D+01 Sb(OH)2 Allendorf JPC A 110,(2006),5919 HF298=-66.7+/-1.51 kcal 3 T04/09 SB 1.00O 2.00H 2.00 0.00 0.00 0 155.7746800 -279072.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 6.223876320D+03-4.028288880D+02 1.368384000D+01-9.906027890D-02 6.432234480D-04 -1.759634517D-06 1.870743887D-09 0.000000000D+00-3.400659890D+04-2.931251230D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 1.497253701D+05-2.051492477D+03 1.245486937D+01 7.180961580D-03-2.199778564D-05 2.161626091D-08-7.164699590D-12 0.000000000D+00-2.525137005D+04-4.119324720D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 1.304790997D+06-3.634207080D+03 1.213864300D+01 5.611399370D-04-2.121095619D-07 3.126306948D-11-1.680847399D-15 0.000000000D+00-1.283540841D+04-3.888278640D+01 SbH3 Antimonyl Hydride HF298=34.6+/-1. kcal Allendorf JPC A 110,(2006),5919 3 T01/09 H 3.00SB 1.00 0.00 0.00 0.00 0 124.7838200 144766.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 -3.785776130D+02 3.499577330D+01 2.727860851D+00 2.317931558D-02-2.203546429D-04 1.000852009D-06-1.522471351D-09 0.000000000D+00 1.604716143D+04 9.589783300D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 4.299726800D+04-4.220081350D+02 4.267924250D+00 4.498775290D-03 5.417143410D-06 -8.539637960D-09 3.109763517D-12 0.000000000D+00 1.845505190D+04 9.893681220D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 4.736685410D+05-4.138700040D+03 1.298310361D+01-1.171845501D-03 2.567081124D-07 -2.933603033D-11 1.358983199D-15 0.000000000D+00 3.889410290D+04-5.652314210D+01 Sb(OH)3 Allendorf JPC A 110,(2006),5919 HF298=-152.6+/-1.07 kcal 3 T04/09 SB 1.00O 3.00H 3.00 0.00 0.00 0 172.7820200 -638478.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 5.996367280D+03-3.671020000D+02 1.171209745D+01-7.251690800D-02 6.534778380D-04 -1.965133182D-06 2.158316896D-09 0.000000000D+00-7.784852090D+04-2.209643036D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 2.576131369D+05-3.977868640D+03 2.372043711D+01-1.702223398D-03-1.754546702D-05 2.226446007D-08-8.002829900D-12 0.000000000D+00-6.014433020D+04-1.058047185D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 1.849391513D+06-4.874013040D+03 1.738593345D+01 9.432062430D-04-3.364542710D-07 4.864797410D-11-2.590515137D-15 0.000000000D+00-4.913284920D+04-6.799249780D+01 Sb2 Antimony gas Huber & Herzberg Webbook 2009 HF298=236. kJ REF=CODATA 3 T01/09 SB 2.00 0.00 0.00 0.00 0.00 0 243.5200000 236000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 -2.555918578D+03 1.951882966D+02-2.116948823D+00 7.278918820D-02-4.054956080D-04 1.159792850D-06-1.354723826D-09 0.000000000D+00 2.658461260D+04 3.221269390D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 6.966130210D+01-1.126266375D+02 4.959118910D+00-9.943000520D-04 1.285836880D-06 -8.464300640D-10 2.271318910D-13 0.000000000D+00 2.758188626D+04 2.389312868D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 -8.199920840D+03-1.033636464D+01 4.509679860D+00 2.665915573D-05 1.133046915D-09 -1.422631500D-13 7.075989640D-18 0.000000000D+00 2.706806757D+04 4.988161300D+00 SB4 tetrahedron Burcat PM3; HF298=205. kJ CODATA 95 3 T05/09 SB 4.00 0.00 0.00 0.00 0.00 0 487.0400000 205000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 2.346337522D+03-9.863171230D+00-1.894758702D+00 1.664109461D-01-1.050668482D-03 3.280163270D-06-4.102147720D-09 0.000000000D+00 2.260626963D+04 2.958410178D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 -9.238636550D+03-3.091247294D+02 1.126835740D+01-2.845921439D-03 3.580080750D-06 -2.362415275D-09 6.351078280D-13 0.000000000D+00 2.312554427D+04-2.192069388D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 -3.138316356D+04-2.896171441D+01 1.002717212D+01-1.278684616D-05 3.185740200D-09 -4.001605660D-13 1.990923505D-17 0.000000000D+00 2.172153233D+04-1.475105245D+01 SiF2 Vibrations from Jacox HF298 from Melius JPC 94 (1990) 5123 3 T 8/03 SI 1.00F 2.00 0.00 0.00 0.00 0 66.0823064 -627014.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 -2.612868424D+03 1.699432257D+02-9.855340240D-02 4.392885770D-02-2.047783816D-04 5.511750460D-07-5.656069360D-10 0.000000000D+00-7.732183060D+04 2.425733482D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 3.027526741D+04-2.596159623D+02 3.279639420D+00 1.392582327D-02-2.141935170D-05 1.565148774D-08-4.460762910D-12 0.000000000D+00-7.526768830D+04 8.158933520D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 -2.409073517D+05 1.290156232D+01 6.950763580D+00 3.335750310D-05-9.932589800D-09 1.386301516D-12-7.390044840D-17 0.000000000D+00-7.826233200D+04-9.774083140D+00 SiF3 Vibrations from Jacox HF298 from Melius JPC 94 (1990), 5123. 3 T 8/03 SI 1.00F 3.00 0.00 0.00 0.00 0 85.0807096 -993365.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 -6.853434760D+03 4.693277650D+02-7.990155790D+00 1.355760348D-01-6.353811430D-04 1.588222943D-06-1.548648305D-09 0.000000000D+00-1.226038521D+05 5.789460340D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 1.473940151D+04-7.041861360D+01 2.209760900D+00 2.604532175D-02-3.816278440D-05 2.705289324D-08-7.546451810D-12 0.000000000D+00-1.205522542D+05 1.493184105D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 -3.897167530D+05-8.295019110D+01 1.000400947D+01 1.831099544D-05-7.771324540D-09 1.250173076D-12-7.192685720D-17 0.000000000D+00-1.231155913D+05-2.504355673D+01 SiHF3 Vibrations from Shimanouchi HF298 from Melius JPC 94 (1990), 5123. 3 T 8/03 SI 1.00F 3.00H 1.00 0.00 0.00 0 86.0886496 -1207669.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 -6.494284900D+03 4.334084980D+02-6.729120470D+00 1.167798744D-01-5.250563680D-04 1.310904467D-06-1.214630637D-09 0.000000000D+00-1.482923422D+05 5.248965900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 4.568571630D+04-2.684393830D+02 9.380593170D-01 3.598012520D-02-5.081347560D-05 3.598533650D-08-1.016389772D-11 0.000000000D+00-1.450620363D+05 1.860260743D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 -9.223805920D+04-2.174306276D+03 1.435362766D+01-4.651489700D-04 9.034408770D-08 -9.275145060D-12 3.907325120D-16 0.000000000D+00-1.372297739D+05-5.559318830D+01 SiF4 Vibrations from Shimanouchi HF298 from Melius JPC 94 (1990), 5123. 3 T 8/03 SI 1.00F 4.00 0.00 0.00 0.00 0 104.0791128 -1614982.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 -8.927449120D+03 5.921542850D+02-1.044006878D+01 1.489156114D-01-5.297925280D-04 8.525365910D-07-2.498093599D-10 0.000000000D+00-1.980178046D+05 6.757360640D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 -1.208770804D+04 2.292267512D+02 6.907436770D-01 3.821665930D-02-5.369763900D-05 3.694244180D-08-1.007202400D-11 0.000000000D+00-1.970815760D+05 2.144180397D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 -5.129981080D+05-3.256768930D+02 1.317944442D+01-5.005634870D-05 7.020865220D-09 -4.173960100D-13 4.302095550D-18 0.000000000D+00-1.977849349D+05-4.442177830D+01 SI2H6 Disilane H3Si-SiH3 HF298=80.30+/-1.5 kJ REF=Rappaport Appeloig 1998 3 T09/10 SI 2.00H 6.00 0.00 0.00 0.00 0 62.2186400 80300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 8.468428650D+02-8.721729530D+01 6.627307520D+00-2.754801412D-02 3.027023502D-04 -9.684083310D-07 1.336618364D-09 0.000000000D+00 8.034050590D+03-4.276562480D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 1.891776645D+05-2.413730784D+03 1.306306175D+01 7.360308000D-03 4.172985920D-07 -1.265520580D-09-1.704923863D-13 0.000000000D+00 1.982178506D+04-5.063395840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 1.997965347D+06-1.183585433D+04 2.938373468D+01-2.908139426D-03 6.059382960D-07 -6.652618020D-11 2.983861918D-15 0.000000000D+00 7.513252350D+04-1.621598090D+02 SnCL4 Stanumtetrachloride Allendorf & Melius JPC 109,(2005),4939. 3 A 6/05 SN 1.00CL 4.00 0.00 0.00 0.00 0 260.5208000 -478649.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 4.052889830D+03-3.901594540D+02 1.476661908D+01-8.848303030D-02 8.948798460D-04 -3.538422030D-06 5.070000510D-09 0.000000000D+00-5.907895180D+04-3.362654360D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 4.372851470D+04-1.322590485D+03 1.801333204D+01-1.061416211D-02 1.278773128D-05 -8.167383540D-09 2.141354311D-12 0.000000000D+00-5.488249130D+04-6.031366920D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 -7.848945480D+04-9.507538700D+01 1.308730527D+01-4.056363360D-05 1.002309004D-08 -1.251906142D-12 6.203440850D-17 0.000000000D+00-6.119889410D+04-3.149094085D+01 SnH3 ThreeHydrostanum Radical Allendorf & Melius JPC 109,(2005),4939. 3 A 6/03 SN 1.00H 3.00 0.00 0.00 0.00 0 121.7338200 258152.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 1.995514639D+03-1.264989794D+02 7.016426500D+00-3.239068320D-02 1.343577214D-04 2.101594000D-08-5.741711250D-10 0.000000000D+00 3.015317094D+04-6.911369200D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 6.792644600D+04-1.058993544D+03 8.963136900D+00-7.625674110D-03 2.233954118D-05 -2.074390583D-08 6.637184050D-12 0.000000000D+00 3.481708280D+04-2.389759685D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 4.231388230D+05-3.706116540D+03 1.274632622D+01-1.102792147D-03 2.458020973D-07 -2.847702570D-11 1.333668111D-15 0.000000000D+00 4.992623530D+04-5.322265240D+01 SnH4 Stanumtetrahidride Allendorf & Melius JPC 109,(2005),4939. 3 A 6/05 SN 1.00H 4.00 0.00 0.00 0.00 0 122.7417600 162757.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 2.462714883D+03-1.486892416D+02 7.269170010D+00-2.952330300D-02 5.436032380D-05 5.558972660D-07-1.536187669D-09 0.000000000D+00 1.870256692D+04-9.917038380D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 1.303548583D+05-1.849510009D+03 1.161873017D+01-8.056259590D-03 2.507659513D-05 -2.343676464D-08 7.470334540D-12 0.000000000D+00 2.726529239D+04-4.264814710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 5.250456390D+05-5.129447320D+03 1.675956489D+01-1.496587070D-03 3.312996710D-07 -3.817552330D-11 1.780217039D-15 0.000000000D+00 4.578881190D+04-8.136178310D+01 T Tritium (g) HF298=53.387 kcal REF= Gurvich's Thermel 1992 2 T 9/10 T 1.00 0.00 0.00 0.00 0.00 0 3.0160498 223371.208 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 8.238064870D+02-6.921853170D+00 2.519485162D+00-1.685411396D-05-1.394275502D-08 3.069310154D-11-1.330169868D-14 0.000000000D+00 2.615706255D+04 1.073010555D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 3.636003370D+03-1.027963439D+01 2.511075061D+00-5.813873370D-06 1.559855920D-09 -2.064336634D-13 1.067092572D-17 0.000000000D+00 2.618585433D+04 1.117333999D+00 T2 DiTritium (g) HF298=0.0 Gurvich's Thermel 1992 REFERENCE ELEMENT 2 T 9/10 T 2.00 0.00 0.00 0.00 0.00 0 6.032098 0.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8610.672 7.098645600D+04-9.508961170D+02 8.681395670D+00-1.437011415D-02 2.072964832D-05 -1.377202449D-08 3.549179850D-12 0.000000000D+00 3.548656350D+03-3.033451359D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8610.672 5.383074920D+05-1.919688708D+03 5.388331010D+00-3.724554640D-05-4.928813410D-08 1.944418965D-11-1.684745994D-15 0.000000000D+00 1.102340777D+04-1.597480131D+01 Zr(a) REFERENCE ELEMENT Zirconium Alpha Crystal. JANAF Jun.1979. 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 1 91.22400 0.000 200.000 1135.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5497.000 -1.15369959d+04 2.62620863d+01 2.93205442d+00 5.74336614d-04 -7.65172100d-07 1.59720357d-09 -6.09713165d-13 0.00000000d+00 -1.08415351d+03 -1.21577680d+01 Zr(b) Zirconium Beta Crystal. JANAF Jun.1979. 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 2 91.22400 0.000 1135.000 2125.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5497.000 -1.06298870d+06 4.26326338d+03 -3.15805844d+00 5.00530900d-03 -2.35697540d-06 7.69131718d-10 -8.13924831d-14 0.00000000d+00 -2.63535516d+04 3.06135955d+01 Zr(l) Zirconium Liquid. JANAF Jun.1979. 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 3 91.22400 0.000 2125.000 6000.000 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5497.000 5.03216666d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 -1.10079587d+03 -2.54806600d+01 ZrCl2 GAS HF298=-185.75+/-20.9 kJ REF=JANAF 69 3 T04/09 ZR 1.00CL 2.00 0.00 0.00 0.00 0 162.1294000 -185750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 -2.260838913D+02-6.899625660D+01 7.013945570D+00-3.313459680D-02 3.779254280D-04 -1.522170265D-06 2.183382163D-09 0.000000000D+00-2.391575593D+04-2.751414237D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 2.759141794D+04-6.825869700D+02 1.002785827D+01-5.303249130D-03 6.431898010D-06 -4.217594730D-09 1.165680915D-12 0.000000000D+00-2.116194938D+04-2.275170118D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 -3.156246283D+06 1.007617846D+04-4.768224980D+00 6.791501830D-03-1.694430749D-06 2.112135019D-10-1.039396681D-14 0.000000000D+00-8.807920880D+04 7.940903030D+01 ZrCl4 GAS Webbook JANAF 75 2 T04/09 ZR 1.00CL 4.00 0.00 0.00 0.00 0 233.0348000 -869980.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22561.000 2.943925485D+03-5.455873290D+02 1.252511699D+01 7.570907440D-03-1.760156405D-05 1.653499889D-08-5.618515650D-12 0.000000000D+00-1.054609183D+05-3.056123373D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22561.000 1.059682416D+05-4.725890470D+02 1.330117196D+01-7.242722990D-05 6.680478660D-09 -5.792115130D-13 7.503307350D-17 0.000000000D+00-1.056757744D+05-3.285109700D+01 ZrF GAS Webbook JANAF 75 2 T03/09 ZR 1.00F 1.00 0.00 0.00 0.00 0 110.2224032 82840.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9084.000 6.374402860D+04-9.159634000D+02 7.816267290D+00-6.829325470D-03 7.733009060D-06 -3.691452540D-09 6.164083090D-13 0.000000000D+00 1.330769925D+04-1.621349631D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9084.000 1.690684877D+06-5.234429300D+03 9.602793610D+00-1.541715549D-03 3.018848553D-07 -2.753531823D-11 1.004104851D-15 0.000000000D+00 4.201935740D+04-3.469888090D+01 ZrF2 Webbook JANAF 69 2 T03/09 ZR 1.00F 2.00 0.00 0.00 0.00 0 129.2208064 -558150.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11829.000 7.250555250D+04-1.172062166D+03 9.880040360D+00-3.737351100D-03 2.454708111D-06 -6.474247590D-10 1.641395309D-14 0.000000000D+00-6.300854600D+04-2.471630423D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11829.000 -2.244435373D+06 6.992003150D+03-1.599863420D+00 4.670574440D-03-1.066342411D-06 1.201908831D-10-5.297290760D-15 0.000000000D+00-1.134587894D+05 5.469181220D+01 ZrF4 Webbook JANAF 75 2 T03/09 ZR 1.00F 4.00 0.00 0.00 0.00 0 167.2176128 -1673600.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18942.000 -5.297698560D+05 8.580753340D+03-4.970514540D+01 2.007258116D-01-3.215850000D-04 2.516952177D-07-7.654782490D-11 0.000000000D+00-2.436753149D+05 2.997774098D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18942.000 -1.715198860D+06 3.701355790D+03 9.124121410D+00 1.955281787D-03-4.847761700D-07 5.553878790D-11-2.280280486D-15 0.000000000D+00-2.300316587D+05-9.108955910D+00