EXTENDED THIRD MILLENIUM IDEAL GAS AND CONDENSED PHASE THERMOCHEMICAL DATABASE FOR COMBUSTION WITH UPDATES FROM ACTIVE THERMOCHEMICAL TABLES Authors: Elke Goos, Alexander Burcat and Branko Ruscic. It is strictly forbiden to include this database as is or parts of it in any commercial software firmware or hardware without permission from the authors. Contact: Elke.Goos@dlr.de *WARNING***The original 7-coeficient polynomials can accept molecules containing only four different elements. The new CHEMKIN program was changed to accept polynomials with 5 diferent elements. See the CHEMKIN manual. Where the fifth element exist, the new Chemkin convention was folowed. THERMO ALL 200.000 1000.000 6000.000 AIR L 9/95 WARNING! 0G 200.000 6000.000 1000. 1 3.08792717E+00 1.24597184E-03-4.23718945E-07 6.74774789E-11-3.97076972E-15 2 -9.95262755E+02 5.95960930E+00 3.56839620E+00-6.78729429E-04 1.55371476E-06 3 -3.29937060E-12-4.66395387E-13-1.06234659E+03 3.71582965E+00-1.50965000E+01 4 AL(cr) REF ELEME T 3/10AL 1. 0. 0. 0.S 200.000 933.610 933.61 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.01032822E+00 1.20775640E-02-2.62098556E-05 3 2.64295083E-08-9.01946533E-12-6.54447545E+02-5.00441242E+00 0.00000000E+00 4 AL(L) REF ELEMEN T 3/10AL 1. 0. 0. 0.L 933.610 6000.000 1000. 1 3.83089866E+00-2.09027129E-05 1.04271684E-08-2.04841051E-12 1.39565517E-16 2 -9.97961566E+01-1.75914374E+01 3.82018990E+00-1.67563330E-06 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-9.57094068E+01-1.75321254E+01 0.00000000E+00 4 AL g12/97AL 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.53152311E+00-4.16002811E-05 2.40955537E-08-7.15420953E-12 8.68511135E-16 2 3.89410793E+04 5.39170504E+00 3.11146855E+00-3.57363458E-03 8.02692389E-06 3 -7.89637203E-09 2.83934686E-12 3.88641504E+04 2.83632371E+00 3.96896510E+04 4 ALBr tpis96AL 1.BR 1. 0. 0.G 200.000 6000.000 1000. 1 4.27049988E+00 4.36579644E-04-2.12408564E-07 5.09687277E-11-3.43793664E-15 2 4.28891831E+02 4.35441731E+00 3.11722183E+00 7.35326751E-03-1.54704181E-05 3 1.47356363E-08-5.19350578E-12 5.76675804E+02 9.43592452E+00 1.72289347E+03 4 ALBr2 tpis96AL 1.BR 2. 0. 0.G 200.000 6000.000 1000. 1 6.96885372E+00-1.38678690E-04 1.17498060E-07-1.81461517E-11 7.58692438E-16 2 -1.90771376E+04-2.32398012E+00 3.84878093E+00 1.59362693E-02-3.29104470E-05 3 3.07543714E-08-1.06986890E-11-1.85384636E+04 1.20850997E+01-1.69176686E+04 4 ALBr3 tpis96AL 1.BR 3. 0. 0.G 200.000 6000.000 1000. 1 9.62728244E+00 3.93065960E-04-1.56632732E-07 2.70430694E-11-1.69491718E-15 2 -5.23474596E+04-1.33343068E+01 5.15802123E+00 2.42628704E-02-4.98302034E-05 3 4.64069271E-08-1.61085515E-11-5.16288434E+04 7.07198963E+00-4.93687137E+04 4 ALCL tpis96AL 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 4.25183896E+00 4.15726751E-04-1.87099326E-07 4.08714375E-11-2.38212319E-15 2 -7.43950011E+03 3.02182739E+00 2.82485909E+00 8.15239470E-03-1.61816976E-05 3 1.47784964E-08-5.05509694E-12-7.22318475E+03 9.49032333E+00-6.13475033E+03 4 ALCL+ j 6/76AL 1.CL 1.E -1. 0.G 298.150 6000.000 1000. 1 4.75028617E+00-5.93934576E-04 3.93094445E-07-6.69688993E-11 3.55482845E-15 2 1.02152275E+05 7.67304671E-01 2.85348379E+00 6.76352898E-03-1.15905220E-05 3 9.33937162E-09-2.87983039E-12 1.02589976E+05 1.00896955E+01 1.03656055E+05 4 ALCL2 tpis96AL 1.CL 2. 0. 0.G 200.000 6000.000 1000. 1 6.66350979E+00 3.83627444E-04-1.79798786E-07 3.92861344E-11-2.82682051E-15 2 -3.10548577E+04-3.35088553E+00 3.34487106E+00 1.72432074E-02-3.38885644E-05 3 3.05759592E-08-1.03716755E-11-3.04901522E+04 1.19815827E+01-2.89703485E+04 4 ALCL3 tpis96AL 1.CL 3. 0. 0.G 200.000 6000.000 1000. 1 9.42290880E+00 6.05941078E-04-2.40836213E-07 4.15099036E-11-2.59854605E-15 2 -7.33009248E+04-1.65605801E+01 3.82819248E+00 2.86463835E-02-5.57743348E-05 3 5.00465757E-08-1.69198918E-11-7.23330713E+04 9.37362604E+00-7.03203031E+04 4 ALF tpis96AL 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 4.13314261E+00 4.54970185E-04-1.67977415E-07 2.93497104E-11-1.31791837E-15 2 -3.30850208E+04 2.02275631E+00 2.99393603E+00 3.47657547E-03-1.81050089E-06 3 -1.43530549E-09 1.22346205E-12-3.27879013E+04 7.87379640E+00-3.17589907E+04 4 ALF+ j 6/76AL 1.F 1.E -1. 0.G 298.150 6000.000 1000. 1 3.06883454E+00 1.88081157E-03-5.19127588E-07 5.25733084E-11-1.39703647E-15 2 8.23551316E+04 8.62862579E+00 2.75221305E+00 4.62968636E-03-5.00474738E-06 3 2.29948734E-09-1.94944573E-13 8.22695033E+04 9.60912018E+00 8.32560862E+04 4 ALF2 tpis96AL 1.F 2. 0. 0.G 200.000 6000.000 1000. 1 6.18419842E+00 8.63881063E-04-3.51168192E-07 6.19864475E-11-3.84447195E-15 2 -7.80411754E+04-4.03483147E+00 3.57716224E+00 7.97773315E-03-5.28828848E-06 3 -1.45089934E-09 1.93934570E-12-7.73557751E+04 9.34714227E+00-7.59833322E+04 4 ALF2- tpis96AL 1.F 2.E 1. 0.G 298.150 6000.000 1000. 1 6.15769175E+00 8.69536562E-04-3.42067174E-07 5.85603823E-11-3.64875974E-15 2 -1.04676355E+05-4.82335318E+00 2.73622232E+00 1.33202145E-02-1.82282633E-05 3 1.20393359E-08-3.12743672E-12-1.03888596E+05 1.20910956E+01-1.02619479E+05 4 ALF3 tpis96AL 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 8.72584103E+00 1.31746988E-03-5.18840416E-07 8.88892985E-11-5.54145857E-15 2 -1.48384759E+05-1.74908058E+01 3.10960734E+00 2.22464635E-02-3.11755490E-05 3 2.08482703E-08-5.42097390E-12-1.47120878E+05 1.01381871E+01-1.45441756E+05 4 ALH tpis96AL 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 3.72478578E+00 6.32386825E-04-1.99391646E-07 6.60158703E-11-7.21970753E-15 2 2.87183821E+04 9.31030764E-01 3.76320123E+00-2.70563006E-03 8.64901458E-06 3 -8.03343301E-09 2.54342437E-12 2.89142397E+04 1.64163525E+00 2.99777200E+04 4 ALH2 tpis96AL 1.H 2. 0. 0.G 200.000 6000.000 1000. 1 4.20321491E+00 2.48970278E-03-8.65811719E-07 1.44801835E-10-9.17041830E-15 2 3.17523133E+04 6.17096798E-01 3.90104892E+00-3.77499788E-04 7.94189970E-06 3 -7.98141793E-09 2.47870649E-12 3.20861563E+04 3.25450304E+00 3.32880390E+04 4 ALH3(a) hexagonal tpis96AL 1.H 3. 0. 0.S 200.000 500.000 500. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 5.30117889E+00-6.46962489E-02 4.25045632E-04 3 -9.15194010E-07 6.70242408E-10-2.33902643E+03-1.94324790E+01-1.37109703E+03 4 ALH3 tpis96AL 1.H 3. 0. 0.G 200.000 6000.000 1000. 1 4.77952816E+00 5.04053806E-03-1.90509863E-06 3.17881627E-10-1.94638230E-14 2 1.35169049E+04-4.58490499E+00 3.56061877E+00 6.20469167E-04 1.79093902E-05 3 -2.20570753E-08 8.17998251E-12 1.42948690E+04 3.75630461E+00 1.55025468E+04 4 ALO tpis96AL 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 2.87812691E+00 1.96920280E-03-3.86303536E-07 7.31791832E-12 2.48454782E-15 2 7.28872515E+03 9.56556843E+00 3.34913178E+00-7.30811097E-05 7.10157373E-06 3 -1.06139198E-08 4.70712402E-12 7.05728468E+03 6.97458001E+00 8.09656925E+03 4 ALO+ j12/79AL 1.O 1.E -1. 0.G 298.150 6000.000 1000. 1 4.29093661E+00 4.92245916E-04-2.12294045E-07 4.18216651E-11-2.85544866E-15 2 1.18037481E+05 2.98400907E+00 2.93533307E+00 5.29912567E-03-7.43695204E-06 3 5.42615920E-09-1.61381120E-12 1.18373971E+05 9.76159561E+00 1.19428926E+05 4 ALO- g11/97AL 1.O 1.E 1. 0.G 298.150 6000.000 1000. 1 3.91850008E+00 6.17942912E-04-2.29985454E-07 3.92308587E-11-2.43416740E-15 2 -3.41142504E+04 2.77103620E+00 3.09324180E+00 1.66199309E-03 1.61563353E-06 3 -3.65358763E-09 1.62597343E-12-3.38287005E+04 7.32869634E+00-3.28247585E+04 4 ALOH tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 1000. 1 5.32035107E+00 1.53749698E-03-4.62221050E-07 6.51648148E-11-3.51601741E-15 2 -2.48827925E+04-4.10769440E+00 1.88637866E+00 1.91500884E-02-3.44896279E-05 3 2.93417132E-08-9.43127661E-12-2.43462318E+04 1.16125493E+01-2.31838282E+04 4 HALO tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 1000. 1 5.39296829E+00 2.07444172E-03-7.93598994E-07 1.33476243E-10-8.21776869E-15 2 -1.68881278E+03-5.37967648E+00 2.23703733E+00 1.33495496E-02-1.81530597E-05 3 1.36093635E-08-4.24382120E-12-9.05799979E+02 1.03922832E+01 2.19028421E+02 4 ALO2 tpis96AL 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 6.82788443E+00 7.33105641E-04-3.13759379E-07 5.96366292E-11-3.91258986E-15 2 -6.86225611E+03-7.06432998E+00 4.34294502E+00 8.65076281E-03-8.91492593E-06 3 3.12927133E-09 9.49015044E-14-6.25626126E+03 5.43603439E+00-4.64944681E+03 4 ALO2- tpis96AL 1.O 2.E 1. 0.G 298.150 6000.000 1000. 1 6.51659307E+00 1.01736210E-03-4.00787469E-07 6.86801581E-11-4.28231614E-15 2 -5.66372748E+04-1.03030688E+01 1.83569359E+00 1.94564329E-02-2.94522027E-05 3 2.15157949E-08-6.15815323E-12-5.56231101E+04 1.25075055E+01-5.44316169E+04 4 HALO2 tpis96H 1.AL 1.O 2. 0.G 200.000 6000.000 1000. 1 6.72666854E+00 2.68102358E-03-9.13402599E-07 1.42409710E-10-8.32520174E-15 2 -4.50977250E+04-8.97898955E+00 2.60717448E+00 1.63507673E-02-1.69042752E-05 3 7.16362780E-09-5.88920373E-13-4.41219974E+04 1.16079026E+01-4.27533975E+04 4 AL(OH)2 tpis96AL 1.O 2.H 2. 0.G 200.000 6000.000 1000. 1 7.67252253E+00 4.33904584E-03-1.46690173E-06 2.27015022E-10-1.31860920E-14 2 -6.37362268E+04-1.12469223E+01 3.12169780E+00 2.08985897E-02-2.34949733E-05 3 1.23527678E-08-2.11958634E-12-6.27326416E+04 1.11282357E+01-6.10571964E+04 4 AL(OH)3 tpis96AL 1.O 3.H 3. 0.G 200.000 6000.000 1000. 1 1.07841409E+01 6.73871426E-03-2.29049596E-06 3.55913834E-10-2.07364574E-14 2 -1.25642999E+05-2.79335863E+01 2.86865635E+00 3.70565797E-02-4.65979938E-05 3 2.91953582E-08-6.95506390E-12-1.23940276E+05 1.07009611E+01-1.21795216E+05 4 AL2 tpis96AL 2. 0. 0. 0.G 200.000 6000.000 1000. 1 3.66903452E+00 1.41605532E-03-3.92217530E-07 1.27858107E-11 2.21296398E-15 2 5.92622936E+04 8.28154361E+00 3.89590176E+00 3.61051441E-03-7.95806696E-06 3 8.11722065E-09-2.95769877E-12 5.90260202E+04 6.34136554E+00 6.02923951E+04 4 AL2O tpis96AL 2.O 1. 0. 0.G 200.000 6000.000 1000. 1 6.83557723E+00 6.85036558E-04-2.69320700E-07 4.60912632E-11-2.87128689E-15 2 -2.00793927E+04-9.02360368E+00 4.07405095E+00 1.12981458E-02-1.66855499E-05 3 1.20474407E-08-3.43957451E-12-1.94653414E+04 4.50607534E+00-1.78737275E+04 4 AL2O+ g 1/01AL 2.O 1.E -1. 0.G 298.150 6000.000 1000. 1 6.94511658E+00 5.75195601E-04-2.26871641E-07 3.89079845E-11-2.42728867E-15 2 7.58300239E+04-8.68734993E+00 4.09438385E+00 1.20464158E-02-1.86847101E-05 3 1.39238227E-08-4.04999103E-12 7.64360434E+04 5.14609920E+00 7.80527353E+04 4 AL2O2 tpis96AL 2.O 2. 0. 0.G 200.000 6000.000 1000. 1 9.14886135E+00 1.38425788E-03-5.42174706E-07 9.25638703E-11-5.75686436E-15 2 -5.15186949E+04-1.84651707E+01 4.83765565E+00 1.67010188E-02-2.23411191E-05 3 1.48421603E-08-3.96196410E-12-5.04957125E+04 2.97081413E+00-4.84809794E+04 4 AL2O2+ g 2/01AL 2.O 2.E -1. 0.G 298.150 6000.000 1000. 1 9.34123094E+00 6.94394586E-04-2.76707023E-07 4.77747141E-11-2.99440751E-15 2 6.40422686E+04-1.90332289E+01 3.23329149E+00 2.88492189E-02-5.13168960E-05 3 4.23213274E-08-1.32832429E-11 6.51738538E+04 9.75307024E+00 6.70440994E+04 4 AL2O3(a) coda89AL 2.O 3. 0. 0.S 200.000 1200.000 1000. 1 2.60994032E+00 3.76023553E-02-4.63474789E-05 2.73301680E-08-6.21672705E-12 2 -2.03702845E+05-1.83258490E+01-8.37648940E+00 1.09323686E-01-2.25731157E-04 3 2.29482917E-07-9.22595951E-11-2.02316511E+05 2.94431298E+01-2.01539237E+05 4 AL2O3(b) coda89AL 2.O 3. 0. 0.S 1200.000 2327.000 1200. 1 1.22306950E+01 3.61303142E-03-1.36449202E-06 5.02558143E-10-6.84618788E-14 2 -2.05837976E+05-6.58728585E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4 AL2O3(L) coda89AL 2.O 3. 0. 0.C 2327.000 6000.000 2327. 1 1.95922550E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.02769330E+05-1.10862203E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4 AL2O3 tpis96AL 2.O 3. 0. 0.G 200.000 6000.000 1000. 1 1.18224768E+01 1.72547969E-03-6.77407352E-07 1.15824576E-10-7.21083594E-15 2 -6.97100145E+04-3.05568543E+01 5.63487396E+00 2.44276632E-02-3.39723369E-05 3 2.31682578E-08-6.27929522E-12-6.82838850E+04 1.47501030E-02-6.57754372E+04 4 AR REF ELEMENT g 5/97AR 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 Ar+ g 1/99AR 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.88112242E+00-1.61448253E-04 1.88408792E-08 1.05317052E-12-2.29902592E-16 2 1.82698356E+05 3.47046630E+00 2.58499602E+00-1.27110792E-03 5.12646199E-06 3 -5.84033673E-09 2.13932496E-12 1.82879208E+05 5.48412539E+00 1.83628188E+05 4 B(S) J 6/83B 1. 0. 0. 0.S 200.000 2350.000 1000. 1 4.65240353E-01 5.41340428E-03-4.27394502E-06 1.64078967E-09-2.36097143E-13 2 -3.82371279E+02-3.49026326E+00-8.08653398E-01 7.60878131E-03 3.61359016E-06 3 -1.98165796E-08 1.32820096E-11-9.61202580E+01 3.02870683E+00 0.00000000E+00 4 B(L) J 6/83B 1. 0. 0. 0.L 2350.000 6000.000 1000. 1 3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 3.36060019E+03-2.07322599E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 B g 5/97B 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.49778455E+00 2.78534980E-06 3.94721627E-10-1.06041107E-12 2.33487521E-16 2 6.72092681E+04 4.22343763E+00 2.51055089E+00-6.20421035E-05 1.40066279E-07 3 -1.38303008E-10 4.98656349E-14 6.72067425E+04 4.16358201E+00 6.79534934E+04 4 BBr g 9/98B 1.BR 1. 0. 0.G 200.000 6000.000 1000. 1 4.06596622E+00 6.87896195E-04-3.58771313E-07 8.22912504E-11-5.15003813E-15 2 2.76967194E+04 3.59665066E+00 2.80394190E+00 5.83921724E-03-8.27760543E-06 3 5.47460751E-09-1.36792890E-12 2.79471713E+04 9.66575782E+00 2.89797424E+04 4 BBr2 g 9/98B 1.BR 2. 0. 0.G 200.000 6000.000 1000. 1 6.68876371E+00 1.49409868E-04 4.43989571E-09 1.17461139E-12-4.43575189E-16 2 9.60198376E+03-3.11456588E+00 3.22727346E+00 1.39740570E-02-2.21303152E-05 3 1.65474267E-08-4.77509749E-12 1.03477699E+04 1.37175382E+01 1.17660111E+04 4 BBr3 tpis96B 1.BR 3. 0. 0.G 200.000 6000.000 1000. 1 9.12363029E+00 9.11381834E-04-3.60183169E-07 6.18512364E-11-3.86211879E-15 2 -2.76565378E+04-1.37052438E+01 4.10461044E+00 2.20782595E-02-3.62530543E-05 3 2.85251244E-08-8.72212204E-12-2.66288327E+04 1.04362822E+01-2.46917738E+04 4 BCL g 9/98B 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 3.96060840E+00 7.88572232E-04-3.93577588E-07 8.74005809E-11-5.82788738E-15 2 2.07562581E+04 2.71464245E+00 3.07845655E+00 2.57184474E-03 5.37063987E-07 3 -3.86056863E-09 2.11037909E-12 2.10003108E+04 7.34667625E+00 2.20305751E+04 4 BCL+ j 6/68B 1.CL 1.E -1. 0.G 298.150 6000.000 1000. 1 4.12401984E+00 4.36414184E-04-1.54895042E-07 2.59278088E-11-1.46602884E-15 2 1.47120811E+05 2.54523130E+00 2.68536161E+00 5.53182543E-03-7.19657479E-06 3 4.51432470E-09-1.10493619E-12 1.47457585E+05 9.68829414E+00 1.48448916E+05 4 BFCL tpis96B 1.F 1.CL 1. 0.G 200.000 6000.000 1000. 1 5.76165330E+00 1.28619826E-03-5.17515101E-07 9.12079695E-11-5.70185549E-15 2 -3.55454499E+04-1.77915806E+00 3.48319665E+00 6.58029375E-03-2.67034147E-06 3 -2.77025009E-09 1.99294374E-12-3.48807968E+04 1.01963386E+01-3.35779340E+04 4 BF2CL tpis96B 1.F 2.CL 1. 0.G 200.000 6000.000 1000. 1 7.73893383E+00 2.29588351E-03-8.94592203E-07 1.52235905E-10-9.44749261E-15 2 -1.09560624E+05-1.24820999E+01 2.17355072E+00 2.14020444E-02-2.74951023E-05 3 1.81053779E-08-4.90285712E-12-1.08191088E+05 1.53952705E+01-1.06801243E+05 4 BCL2 tpis96B 1.CL 2. 0. 0.G 200.000 6000.000 1000. 1 6.26222328E+00 7.90613091E-04-3.38073848E-07 6.61683171E-11-4.49230429E-15 2 -9.39775568E+03-3.69872932E+00 3.15653365E+00 1.11779178E-02-1.28090903E-05 3 5.90336869E-09-6.52291343E-13-8.65845323E+03 1.18190344E+01-7.32231845E+03 4 BCL2+ g 1/01B 1.CL 2.E -1. 0.G 298.150 6000.000 1000. 1 6.97131742E+00 5.84599002E-04-2.57827545E-07 5.15593459E-11-3.49492517E-15 2 7.86329160E+04-9.17656801E+00 3.78496240E+00 1.41161616E-02-2.31271819E-05 3 1.79679964E-08-5.39578522E-12 7.92759567E+04 6.11303420E+00 8.08604959E+04 4 BFCL2 tpis96B 1.F 1.CL 2. 0.G 200.000 6000.000 1000. 1 8.26039261E+00 1.78022592E-03-6.96912138E-07 1.18953078E-10-7.39720747E-15 2 -8.01821539E+04-1.37080355E+01 2.52953441E+00 2.34730145E-02-3.43411634E-05 3 2.52332335E-08-7.43935675E-12-7.88751178E+04 1.44952306E+01-7.73346836E+04 4 BCL3 tpis96B 1.CL 3. 0. 0.G 200.000 6000.000 1000. 1 8.73621943E+00 1.30784587E-03-5.15359583E-07 8.83319544E-11-5.50852265E-15 2 -5.15844567E+04-1.59840186E+01 2.71699988E+00 2.56360798E-02-4.02411247E-05 3 3.06760610E-08-9.17648685E-12-5.03001690E+04 1.32267605E+01-4.86498904E+04 4 BF g10/97B 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 3.63349517E+00 9.08616476E-04-3.32423811E-07 5.40751733E-11-2.91779867E-15 2 -1.40708272E+04 2.95282892E+00 3.77734584E+00-3.27993792E-03 1.19678620E-05 3 -1.28568520E-08 4.65242726E-12-1.39238331E+04 3.13736130E+00-1.28608762E+04 4 BF2 tpis96B 1.F 2. 0. 0.G 200.000 6000.000 1000. 1 5.39650008E+00 1.61732946E-03-6.27470630E-07 1.06464845E-10-6.59319570E-15 2 -6.19721588E+04-2.00244548E+00 3.76865982E+00 2.06633332E-03 8.29846306E-06 3 -1.31414580E-08 5.49423236E-12-6.13323161E+04 7.37107388E+00-6.00669076E+04 4 BF2+ j12/70B 1.F 2.E -1. 0.G 298.150 6000.000 1000. 1 5.92460904E+00 1.59314819E-03-6.20914251E-07 1.05543287E-10-6.46137616E-15 2 3.67541791E+04-7.61355970E+00 3.05094377E+00 1.05591297E-02-1.16172347E-05 3 6.50464686E-09-1.50156075E-12 3.75095377E+04 7.00993580E+00 3.87980049E+04 4 BF2- tpis96B 1.F 2.E 1. 0.G 298.150 6000.000 1000. 1 5.50094074E+00 1.52462376E-03-5.94463182E-07 1.01189590E-10-6.28031898E-15 2 -9.02054435E+04-3.40424838E+00 2.85128358E+00 7.30572093E-03-2.39694156E-06 3 -3.42053664E-09 2.18648428E-12-8.94036302E+04 1.06447945E+01-8.82557076E+04 4 BF3 tpis96B 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 7.24978048E+00 2.77373964E-03-1.07633096E-06 1.82668972E-10-1.13149821E-14 2 -1.39304479E+05-1.24090625E+01 2.22087535E+00 1.68900633E-02-1.48070458E-05 3 4.87832090E-09-6.36706339E-14-1.37920272E+05 1.35262888E+01-1.36628617E+05 4 BF4- tpis96B 1.F 4.E 1. 0.G 298.150 6000.000 1000. 1 1.03595420E+01 2.71707486E-03-1.06696286E-06 1.82460441E-10-1.13605743E-14 2 -2.15572394E+05-2.87290484E+01 2.93702838E-01 3.98890188E-02-5.58180327E-05 3 3.81239442E-08-1.03078793E-11-2.13268237E+05 2.09338646E+01-2.11830402E+05 4 BH g12/99B 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 4.36481245E+00-1.24937835E-03 1.06376244E-06-1.99745820E-10 1.09267484E-14 2 5.25264191E+04-4.27227925E+00 3.54452288E+00-2.31822294E-04-1.32913349E-07 3 2.13393954E-09-1.32334931E-12 5.29202564E+04 5.30536063E-01 5.39691700E+04 4 BHF2 J12/65B 1H 1F 2 0G 300.000 5000.000 1000. 1 5.31845270E+00 4.74444660E-03-1.93378580E-06 3.55083820E-10-2.42936670E-14 2 -9.03750120E+04-3.04314020E+00 2.40536020E+00 9.27558440E-03 1.33864610E-06 3 -8.68078950E-09 4.12110150E-12-8.93884090E+04 1.28880442E+01-8.82623625E+04 4 BH2 g 2/00B 1.H 2. 0. 0.G 200.000 6000.000 1000. 1 3.17823827E+00 3.39802269E-03-1.17144808E-06 1.83694379E-10-1.07698390E-14 2 3.84693397E+04 4.23720076E+00 3.81925489E+00 4.99292843E-04 3.63772323E-06 3 -3.55526161E-09 1.17672806E-12 3.83718704E+04 1.25280319E+00 3.95584417E+04 4 BH3 g 1/00B 1.H 3. 0. 0.G 200.000 6000.000 1000. 1 3.17527850E+00 6.17427788E-03-2.23882272E-06 3.63406302E-10-2.18285343E-14 2 1.12094785E+04 2.41422435E+00 4.42666215E+00-7.00976798E-03 3.12943526E-05 3 -3.32541110E-08 1.19951756E-11 1.13733711E+04-1.61098145E+00 1.25980484E+04 4 BH4 g 5/00B 1.H 4. 0. 0.G 200.000 6000.000 1000. 1 4.99717697E+00 7.54691378E-03-2.81116159E-06 4.64635113E-10-2.82647889E-14 2 2.84460556E+04-6.09010154E+00 3.07170585E+00 3.96501941E-03 1.87998198E-05 3 -2.55910479E-08 9.92380230E-12 2.94823208E+04 6.18419626E+00 3.06945901E+04 4 BH5 g 2/00B 1.H 5. 0. 0.G 200.000 6000.000 1000. 1 5.63001253E+00 9.25919276E-03-3.33357121E-06 5.38883044E-10-3.22870816E-14 2 6.79501754E+03-8.08437491E+00 4.13394245E+00 4.85358870E-04 3.51963452E-05 3 -4.62278572E-08 1.84744407E-11 7.82503860E+03 2.72121825E+00 9.30747067E+03 4 BI g 9/98B 1.I 1. 0. 0.G 200.000 6000.000 1000. 1 4.13255621E+00 6.65291824E-04-4.10620835E-07 1.14270722E-10-8.94353697E-15 2 3.79174528E+04 4.25559340E+00 2.73091932E+00 7.58474879E-03-1.36260384E-05 3 1.15117691E-08-3.70884446E-12 3.81551059E+04 1.07518189E+01 3.92070611E+04 4 BI2 g 9/98B 1.I 2. 0. 0.G 200.000 6000.000 1000. 1 6.80459970E+00 3.31397205E-05 4.93179475E-08-6.40587949E-12 2.41420669E-17 2 2.64731752E+04-1.67820962E+00 3.30649656E+00 1.58184225E-02-2.88093912E-05 3 2.45286763E-08-7.96352856E-12 2.71571466E+04 1.49424300E+01 2.86362424E+04 4 BI3 tpis96B 1.I 3. 0. 0.G 200.000 6000.000 1000. 1 9.35439067E+00 6.75697109E-04-2.68090033E-07 4.61564327E-11-2.88732429E-15 2 -4.03837817E+02-1.17290762E+01 4.77570675E+00 2.13024359E-02-3.74746956E-05 3 3.11384763E-08-9.93665650E-12 4.77352430E+02 9.99525145E+00 2.57381373E+03 4 BO g 9/98B 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 3.19930509E+00 1.28879641E-03-4.86001058E-07 8.21491417E-11-4.87329870E-15 2 1.41041371E+03 5.80803135E+00 3.67484916E+00-1.63333933E-03 4.48009571E-06 3 -2.97435629E-09 5.32127044E-13 1.39729822E+03 3.84676174E+00 2.45431228E+03 4 BO- g 9/98B 1.O 1.E 1. 0.G 298.150 6000.000 1000. 1 3.23328420E+00 1.22996701E-03-4.53707909E-07 7.54090133E-11-4.60203929E-15 2 -3.44681835E+04 4.92161972E+00 3.87992806E+00-3.18403213E-03 8.53657322E-06 3 -7.37315649E-09 2.22103762E-12-3.44875747E+04 2.30006602E+00-3.34103965E+04 4 BOCL tpis96B 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 1 5.71293823E+00 1.74647883E-03-6.65505939E-07 1.11679328E-10-6.86623867E-15 2 -4.02300726E+04-4.83545786E+00 1.98700316E+00 2.00158061E-02-3.78883756E-05 3 3.52097806E-08-1.24254900E-11-3.95219785E+04 1.26497863E+01-3.83109402E+04 4 BOCL2 tpis96B 1.O 1.CL 2. 0.G 200.000 6000.000 1000. 1 8.27629468E+00 1.76578225E-03-6.91683138E-07 1.18107053E-10-7.34656582E-15 2 -4.63399535E+04-1.32336391E+01 2.39601718E+00 2.42258320E-02-3.58262090E-05 3 2.65233670E-08-7.85785282E-12-4.50094060E+04 1.56539654E+01-4.34860878E+04 4 BOF tpis96B 1.O 1.F 1. 0.G 200.000 6000.000 1000. 1 5.38825373E+00 2.04713905E-03-7.76007161E-07 1.29762595E-10-7.95808581E-15 2 -7.31931060E+04-4.64264170E+00 1.88356911E+00 1.66099549E-02-2.64255897E-05 3 2.18584423E-08-7.14518643E-12-7.24246927E+04 1.23702513E+01-7.13184915E+04 4 BOF2 tpis96B 1.O 1.F 2. 0.G 200.000 6000.000 1000. 1 7.36112572E+00 2.66896920E-03-1.03736263E-06 1.76234005E-10-1.09237480E-14 2 -1.02873702E+05-1.13799205E+01 2.08915761E+00 1.73873506E-02-1.46826435E-05 3 3.77223865E-09 5.91939193E-13-1.01432072E+05 1.57924201E+01-1.00158362E+05 4 BO2 g10/97B 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.92333120E+00 1.64505429E-03-6.57854778E-07 1.17664829E-10-7.40779043E-15 2 -3.92552623E+04-7.09217319E+00 3.35853541E+00 6.75420503E-03-3.57034498E-07 3 -6.07636999E-09 3.34145180E-12-3.84665785E+04 6.59271095E+00-3.71786127E+04 4 BO2- tpis96B 1.O 2.E 1. 0.G 298.150 6000.000 1000. 1 5.21231678E+00 2.24022791E-03-8.54288443E-07 1.43391283E-10-8.81606815E-15 2 -8.78104184E+04-4.91160423E+00 1.93787929E+00 1.32287468E-02-1.60975660E-05 3 1.05724365E-08-2.90866512E-12-8.69764393E+04 1.15891424E+01-8.59333853E+04 4 B2 g 9/98B 2. 0. 0. 0.G 200.000 6000.000 1000. 1 4.71992694E+00 1.85777438E-04 5.17239704E-08-1.59124632E-11 9.87161365E-16 2 1.01526729E+05-3.07351184E+00 3.82906379E+00-6.13839527E-03 3.03991411E-05 3 -3.92069831E-08 1.60596765E-11 1.02049903E+05 3.27983482E+00 1.03117382E+05 4 B2CL4 g10/97B 2.CL 4. 0. 0.G 200.000 6000.000 1000. 1 1.38515919E+01 1.36076739E-03-5.70860359E-07 1.01285614E-10-6.45255927E-15 2 -6.35449762E+04-3.56634416E+01 4.51510194E+00 3.89847400E-02-6.17119557E-05 3 4.69444424E-08-1.39959967E-11-6.15529878E+04 9.66032164E+00-5.89331181E+04 4 B2F4 g10/97B 2.F 4. 0. 0.G 200.000 3000.000 1000. 1 1.14118912E+01 4.23787934E-03-1.69584159E-06 2.89094520E-10-1.78731288E-14 2 -1.77114912E+05-2.83354736E+01 3.68558985E+00 2.72776427E-02-2.76347570E-05 3 1.34051620E-08-2.50848725E-12-1.75043081E+05 1.12162507E+01-1.72950661E+05 4 B2H g 4/00B 2.H 1. 0. 0.G 200.000 6000.000 1000. 1 5.18504101E+00 2.07957152E-03-7.51254505E-07 1.21694377E-10-7.30114168E-15 2 9.40291412E+04-4.61358310E+00 1.78646273E+00 1.84731458E-02-3.22334178E-05 3 2.76853172E-08-9.08375671E-12 9.46493721E+04 1.12917109E+01 9.57687220E+04 4 B2H2 g 4/00B 2.H 2. 0. 0.G 200.000 6000.000 1000. 1 5.58156334E+00 4.38734629E-03-1.57757078E-06 2.54735583E-10-1.52486966E-14 2 5.26123657E+04-7.86952552E+00 6.64036081E-01 2.61572728E-02-4.05933989E-05 3 3.26272832E-08-1.02243675E-11 5.35988926E+04 1.55989674E+01 5.46604941E+04 4 B2H6 g 5/00B 2.H 6. 0. 0.G 200.000 6000.000 1000. 1 6.34020926E+00 1.46414839E-02-5.42487027E-06 8.93522105E-10-5.42252951E-14 2 1.02315098E+03-1.43086402E+01 2.63140639E+00 4.65757449E-03 4.86432985E-05 3 -6.55380190E-08 2.60018593E-11 3.09785399E+03 9.89051329E+00 4.40194311E+03 4 B2O g 9/98B 2.O 1. 0. 0.G 200.000 6000.000 1000. 1 6.39190464E+00 1.12849038E-03-4.40232772E-07 7.49497920E-11-4.65195476E-15 2 2.10258116E+04-1.00108957E+01 4.34785552E+00 3.94842951E-03 4.53239777E-06 3 -1.07878952E-08 5.10967245E-12 2.16951940E+04 1.14500820E+00 2.31881395E+04 4 B2O2 tpis96B 2.O 2. 0. 0.G 200.000 6000.000 1000. 1 7.26111492E+00 3.12114233E-03-1.17899627E-06 1.96722547E-10-1.20474092E-14 2 -5.75201563E+04-1.26252617E+01 2.74838746E+00 2.67874512E-02-5.29978105E-05 3 5.18846782E-08-1.90347703E-11-5.66850895E+04 8.31701568E+00-5.50497246E+04 4 B2O3(cr) tpis96B 2.O 3. 0. 0.S 100.000 298.150 298.15 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-7.32318995E-01 3.48092423E-02-2.35971048E-05 3 0.00000000E+00 0.00000000E+00-1.54286318E+05 1.33395842E+00-1.53165971E+05 4 B2O3(cr) tpis96B 2.O 3.0 0.0 0.S 298.150 723.000 723. 1 0. 0. 0. 0. 0. 2 0. 0. 7.71434516E+00 7.77472154E-03-2.20806758E+05 3 0.00000000E+00 0.00000000E+00-1.56552154E+05-4.10221735E+01-1.53165971E+05 4 B2O3(L) tpis96B 2.O 3.0 0.0 0.L 723.000 6000.000 723. 1 1.52801548E+01 3.77412499E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.56208913E+05-8.05520860E+01 0. 0. 0. 3 0. 0. 0. 0. 0. 4 B2O3 tpis96B 2.O 3. 0. 0.G 200.000 6000.000 1000. 1 8.46915952E+00 4.40163217E-03-1.67059423E-06 2.79569141E-10-1.71541438E-14 2 -1.03565804E+05-1.59934295E+01 2.34080569E+00 2.78970417E-02-4.09187137E-05 3 3.28878115E-08-1.07443327E-11-1.02109074E+05 1.42807698E+01-1.00472821E+05 4 B3O3CL3 tpis96B 3.O 3.CL 3. 0.G 200.000 6000.000 1000. 1 1.87159257E+01 6.39372664E-03-2.49374913E-06 4.24585851E-10-2.63565767E-14 2 -2.03702383E+05-6.52760118E+01 3.59421724E+00 5.05754966E-02-4.66182384E-05 3 1.48921603E-08 5.70496667E-13-1.99699660E+05 1.20897860E+01-1.96762292E+05 4 B3O3F3 tpis96B 3.O 3.F 3. 0.G 200.000 6000.000 1000. 1 1.70494567E+01 8.04063751E-03-3.12500002E-06 5.30869022E-10-3.29042765E-14 2 -2.93210301E+05-6.08630537E+01 2.25600857E+00 4.65670247E-02-3.26831346E-05 3 1.27815924E-09 5.04500102E-12-2.89029739E+05 1.60605727E+01-2.86571196E+05 4 H3B3O3 tpis96H 3.B 3.O 3. 0.G 200.000 6000.000 1000. 1 1.18314569E+01 1.25459132E-02-4.70525148E-06 7.81331920E-10-4.76875965E-14 2 -1.50058299E+05-3.93407279E+01 2.79145107E+00 1.50410498E-02 4.80192255E-05 3 -8.00843589E-08 3.46383955E-11-1.46561481E+05 1.25317544E+01-1.44778344E+05 4 H3B3O6 tpis96H 3.B 3.O 6. 0.G 200.000 6000.000 1000. 1 1.93422797E+01 1.29459286E-02-4.64505602E-06 7.50541238E-10-4.49972278E-14 2 -2.79860769E+05-7.36162315E+01-4.98539143E-01 7.57350985E-02-7.72834572E-05 3 3.51447057E-08-4.74911163E-12-2.74859454E+05 2.66806271E+01-2.72257489E+05 4 BAO(G) T 2/03BA 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 3.55502804E+00 1.95444826E-03-1.45135366E-06 4.38035990E-10-3.76904801E-14 2 -1.53106549E+04 7.55560778E+00 2.78388903E+00 6.15838284E-03-9.25760577E-06 3 6.55343820E-09-1.77963615E-12-1.52198605E+04 1.09786578E+01-1.41858029E+04 4 Bi(S) REF ELEME T04/09BI 1. 0. 0. 0.S 298.150 544.520 544.15 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000000052+00 2 0.00000000E+00 0.00000000E+00-2.72532989E+00 5.66026712E-02-2.06587441E-04 3 3.31549960E-07-1.90687852E-10-4.43272082E+02 1.21008997E+01 0.00000000E+00 4 Bi(L) REF ELEME T04/09BI 1. 0. 0. 0.L 544.520 1900.000 1000. 1 -2.61279094E+02 7.38661113E-01-7.56787185E-04 3.38925167E-07-5.61422056E-11 2 7.35420506E+04 1.35718222E+03-4.78177024E+02 2.50613710E+00-4.79555948E-03 3 4.01817610E-06-1.24719890E-09 7.13580252E+04 2.17871740E+03 0.00000000E+00 4 Bi GAS T04/09BI 1. 0. 0. 0.G 298.150 2000.000 1000. 1 2.69503257E+00-5.84703149E-04 6.42405054E-07-3.09795281E-10 5.65298164E-14 2 2.41030352E+04 7.24612377E+00 2.25869265E+00 1.70777800E-03-4.12095948E-06 3 4.16389211E-09-1.50993426E-12 2.41757937E+04 9.24984122E+00 2.48962356E+04 4 Bi+ T09/10BI 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.55335638E+00 3.48524743E-05-1.67298956E-07 8.78149509E-11-8.72927092E-15 2 1.09656809E+05 6.50141483E+00 2.50095458E+00-7.10226028E-06 1.79357845E-08 3 -1.92367845E-11 7.44425995E-15 1.09691971E+05 6.84437154E+00 1.10437439E+05 4 BiCl T01/10BI 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 4.35281905E+00 2.65992323E-04-1.22011341E-07 2.37565731E-11-8.95346699E-16 2 7.62502558E+03 5.87410035E+00 3.41219453E+00 6.00621474E-03-1.29935667E-05 3 1.25782975E-08-4.48347886E-12 7.74393880E+03 1.00030585E+01 8.93618505E+03 4 BiCl2 T03/09BI 1.CL 2. 0. 0.G 200.000 6000.000 1000. 1 6.93556726E+00 6.85119323E-05-2.74305593E-08 4.75087699E-12-2.98404092E-16 2 -1.33517499E+04-8.00334150E-01 5.75400396E+00 7.15022387E-03-1.60056705E-05 3 1.57724559E-08-5.68991218E-12-1.31889661E+04 4.43552578E+00-1.12685308E+04 4 BiCl3 T03/09BI 1.CL 3. 0. 0.G 200.000 6000.000 1000. 1 9.92700882E+00 7.76622020E-05-3.11050067E-08 5.38854795E-12-3.38510601E-16 2 -3.48805118E+04-1.17106278E+01 8.53575155E+00 8.49953237E-03-1.91571561E-05 3 1.89603492E-08-6.85986093E-12-3.46916749E+04-5.56244731E+00-3.19039847E+04 4 BiF T03/09BI 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 4.34748630E+00 1.85734245E-04-6.25665190E-08 1.04966034E-11-6.18524185E-16 2 -4.87798536E+03 5.26504022E+00 2.77993837E+00 8.06625719E-03-1.56766335E-05 3 1.40550268E-08-4.74405678E-12-4.60845482E+03 1.25241377E+01-3.53406274E+03 4 BiF2 T03/09BI 1.F 2. 0. 0.G 200.000 6000.000 1000. 1 6.50765865E+00 5.14238461E-04-2.03747630E-07 3.50443523E-11-2.19063554E-15 2 -2.61876644E+04-2.76693726E+00 3.10494417E+00 1.51822381E-02-2.53454260E-05 3 1.99770051E-08-6.06775824E-12-2.55107670E+04 1.35100928E+01-2.40975365E+04 4 BiF3 T03/09BI 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 9.21496532E+00 8.20516621E-04-3.25231533E-07 5.59548056E-11-3.49842258E-15 2 -8.81278923E+04-1.55992387E+01 3.40454174E+00 2.69570568E-02-4.72411686E-05 3 3.89816435E-08-1.23393667E-11-8.70113416E+04 1.19679113E+01-8.51442839E+04 4 BiH3 T04/09BI 1.H 3. 0. 0.G 200.000 6000.000 1000. 1 5.67927078E+00 4.25312508E-03-1.62657763E-06 2.73494335E-10-1.68340425E-14 2 4.76243122E+03-4.49793458E+00 2.87403448E+00 7.02489872E-03 5.40796516E-06 3 -1.16066201E-08 4.86220023E-12 5.83115485E+03 1.13311858E+01 7.02742074E+03 4 BiI T05/09BI 1.I 1. 0. 0.G 200.000 6000.000 1000. 1 4.48009913E+00 8.55762188E-05-8.47765445E-09 1.46852138E-12-9.22476939E-17 2 1.10207895E+04 8.16032073E+00 4.10593183E+00 2.34267972E-03-5.12270466E-06 3 5.06238155E-09-1.82971447E-12 1.10718435E+04 9.81542142E+00 1.23640335E+04 4 Bi(OH)3 T04/09BI 1.O 3.H 3. 0.G 200.000 6000.000 1000. 1 1.27325521E+01 2.73923374E-03-6.48426216E-07 6.95834309E-11-2.74016002E-15 2 -2.78046940E+04-3.12776697E+01-2.16950971E+00 8.61873404E-02-1.71661227E-04 3 1.53524671E-07-5.09910726E-11-2.57885242E+04 3.53158071E+01-2.38419024E+04 4 BiO T03/09BI 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.24657987E+00 3.43584130E-04-1.60538140E-07 4.32265716E-11-3.40913557E-15 2 1.32390967E+04 5.15096708E+00 2.80644973E+00 5.79672282E-03-8.15927918E-06 3 5.34413523E-09-1.31858530E-12 1.35567126E+04 1.22070900E+01 1.45889535E+04 4 Bi2 GAS T04/09BI 2. 0. 0. 0.G 200.000 3000.000 1000. 1 3.68675838E+00 1.12759583E-03-1.91694277E-07-3.45716734E-12 1.96445875E-15 2 2.54570066E+04 1.24648090E+01 4.06420330E+00 2.57463196E-03-5.60348087E-06 3 5.38053763E-09-1.79472479E-12 2.51733116E+04 9.77087641E+00 2.64597673E+04 4 Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 1000. 1 1.18017633E+01 1.25887600E-03-5.00531986E-07 8.62904280E-11-5.40270329E-15 2 4.14383493E+04-2.73217517E+01 1.92391692E-01 5.88477140E-02-1.13411599E-04 3 1.00869101E-07-3.38566126E-11 4.34648636E+04 2.66081738E+01 4.53191897E+04 4 Bi2O3 O=Bi-O-Bi=O T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 1000. 1 1.22807731E+01 7.57265565E-04-3.01474387E-07 5.20175693E-11-3.25876907E-15 2 7.27018513E+04-2.56583980E+01 4.28947965E+00 4.25248172E-02-8.58111840E-05 3 7.89623053E-08-2.71800951E-11 7.40204008E+04 1.10215844E+01 7.65744800E+04 4 Br Bromine atom ATcT/CBR 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.08902355E+00 7.11612338E-04-2.69886632E-07 4.15012215E-11-2.31379689E-15 2 1.28556222E+04 9.07042853E+00 2.48422309E+00 1.61406290E-04-5.63460901E-07 3 7.46724224E-10-2.58956029E-13 1.27084065E+04 6.86656618E+00 1.34526268E+04 4 Br+ g10/97BR 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 1.95531738E+00 1.07207917E-03-4.45380446E-07 7.90914290E-11-5.05994962E-15 2 1.50718627E+05 9.95824000E+00 2.45881840E+00 4.23467390E-04-1.53228388E-06 3 2.19614586E-09-8.90100180E-13 1.50549477E+05 7.18781693E+00 1.51291778E+05 4 Br- g10/97BR 1.E 1. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.70697164E+04 5.41955617E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-2.70697164E+04 5.41955617E+00-2.63243414E+04 4 BrCL tpis89BR 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 4.94407451E+00-9.04227983E-04 5.97460034E-07-1.22751767E-10 7.57259137E-15 2 2.29402149E+02 6.95986052E-01 2.91316204E+00 8.01066984E-03-1.63333407E-05 3 1.52022507E-08-5.27061456E-12 6.70852744E+02 1.04867475E+01 1.77871131E+03 4 DBr tpis89D 1.BR 1. 0. 0.G 200.000 6000.000 1000. 1 3.22932705E+00 1.27632694E-03-4.73731331E-07 8.51651961E-11-5.76511714E-15 2 -5.51301106E+03 5.74862955E+00 3.68870551E+00-1.77751272E-03 5.00542963E-06 3 -3.55775119E-09 7.52451506E-13-5.51277091E+03 3.91436607E+00-4.45444121E+03 4 DOBR T 1/11D 1.O 1.BR 1. 0.G 200.000 6000.000 1000. 1 4.76084324E+00 2.01096237E-03-7.26149271E-07 1.17574986E-10-7.05123079E-15 2 -9.52520106E+03 2.38688401E+00 2.84556180E+00 9.41293892E-03-1.19433448E-05 3 7.78657607E-09-1.94555191E-12-9.10139286E+03 1.17520922E+01-7.92566249E+03 4 BrF tpis89BR 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 4.70485660E+00-4.93114310E-04 3.17567567E-07-4.74173599E-11 1.33803517E-15 2 -8.59408850E+03 5.66622956E-01 2.77974859E+00 6.21877572E-03-9.36181591E-06 3 6.67211180E-09-1.82558967E-12-8.11296109E+03 1.02094886E+01-7.07816155E+03 4 BrF3 tpis89BR 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 9.20828836E+00 8.30392457E-04-3.29835256E-07 5.68255169E-11-3.55627443E-15 2 -3.37231773E+04-1.76182105E+01 1.99378648E+00 3.61697802E-02-6.89696747E-05 3 6.09279559E-08-2.03597331E-11-3.24449700E+04 1.59970023E+01-3.07414388E+04 4 BrF5 tpis89BR 1.F 5. 0. 0.G 200.000 6000.000 1000. 1 1.44221600E+01 1.65635753E-03-6.58250468E-07 1.13445087E-10-7.10133924E-15 2 -5.63413631E+04-4.47395740E+01-6.78291507E-01 7.69576912E-02-1.49146145E-04 3 1.33361285E-07-4.49679290E-11-5.37154081E+04 2.53375233E+01-5.15724919E+04 4 HBr ATcT/CBR 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.83372014E+00 1.48517671E-03-5.13137154E-07 8.73711119E-11-5.72363001E-15 2 -5.17620691E+03 7.43754245E+00 3.48117971E+00 3.42734055E-04-1.80532777E-06 3 3.61180553E-09-1.74298435E-12-5.35537141E+03 4.01309183E+00-4.31185963E+03 4 HBr+ Hydrogen Br T 7/11H 1.BR 1.E -1. 0.G 298.150 6000.000 1000. 1 2.91605577E+00 1.46155203E-03-5.00180427E-07 7.87879305E-11-4.43683244E-15 2 1.30906461E+05 7.66664354E+00 3.69571144E+00-1.34428278E-03 2.68244621E-06 3 -9.97161905E-10-8.49344970E-14 1.30753934E+05 3.87426881E+00 1.31817750E+05 4 HOBr ATcT/CBR 1.H 1.O 1. 0.G 200.000 6000.000 1000. 1 4.52559122E+00 1.88368072E-03-6.04303745E-07 8.98998654E-11-5.06961671E-15 2 -8.92977368E+03 3.31036380E+00 3.31731799E+00 5.05328752E-03-1.73682519E-06 3 -2.67712334E-09 1.93314146E-12-8.62468312E+03 9.49126178E+00-7.43074457E+03 4 HOBr+ ATcT C T 7/11O 1.H 1.BR 1.E -1.G 298.150 6000.000 1000. 1 4.34127530E+00 2.12280979E-03-7.07090066E-07 1.08237808E-10-6.23593995E-15 2 1.15299583E+05 4.81060653E+00 2.91978792E+00 6.89554252E-03-6.45286758E-06 3 2.84395379E-09-3.47419762E-13 1.15634271E+05 1.19034401E+01 1.16759737E+05 4 BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 1000. 1 4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 2 3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 3 1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 4 BrO Bromoxyl rad ATcT/CBR 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 5.13722924E+00-5.16463629E-04 2.06071880E-07-3.26108430E-11 1.97330917E-15 2 1.32089286E+04-1.47001990E+00 2.48296400E+00 6.85676900E-03-3.78833758E-06 3 -4.21357998E-09 3.45838452E-12 1.38620073E+04 1.20185205E+01 1.48669014E+04 4 BrO2 Br-O-O ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.86468709E+00 1.15054394E-03-4.48749383E-07 7.65401422E-11-4.76382575E-15 2 1.13364344E+04 7.25754558E-02 3.86330671E+00 9.32478218E-03-1.53469406E-05 3 1.36105487E-08-4.81343902E-12 1.17949923E+04 9.86331135E+00 1.32503298E+04 4 OBrO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 6.29680604E+00 8.01459954E-04-4.48436658E-07 1.30245441E-10-1.11913920E-14 2 1.69139434E+04-4.01429458E+00 2.94100682E+00 1.21044737E-02-1.46243775E-05 3 7.59656169E-09-1.24878134E-12 1.77244882E+04 1.27723273E+01 1.90245727E+04 4 BrO3 T02/97BR 1O 3 0 0G 200.000 6000.000 1000. 1 8.69236256E+00 1.35841486E-03-5.36468670E-07 9.20768329E-11-5.74736730E-15 2 2.36159592E+04-1.64447310E+01 1.49818242E+00 3.04080397E-02-4.72006811E-05 3 3.49686979E-08-1.00736007E-11 2.51344798E+04 1.84248093E+01 2.65800390E+04 4 TBr Tritium Brom T 9/10T 1.BR 1. 0. 0.G 200.000 5000.000 1000. 1 3.39164766E+00 1.26547672E-03-5.31182442E-07 1.03001785E-10-7.37173192E-15 2 -5.97184893E+03 5.18081652E+00 3.83541792E+00-3.45087193E-03 1.12952977E-05 3 -1.13674802E-08 3.90920846E-12-5.91530046E+03 3.76281769E+00-4.84597649E+03 4 Br2(cr) REF ELEM g 8/01BR 2. 0. 0. 0.C 200.000 265.900 265.9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 9.12518645E+00-8.26112489E-02 6.99829476E-04 3 -2.40833656E-06 3.21095684E-09-3.30407584E+03-3.01718869E+01 0.00000000E+00 4 Br2(L) REF ELEME g 8/01BR 2. 0. 0. 0.C 265.900 332.503 332.503 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.04345553E+01 1.11059257E-01-1.06796924E-03 3 3.25845464E-06-3.27383354E-09-3.50676499E+03-4.91093408E+01 0.00000000E+00 4 Br2 Dibromine ATcT/CBR 2. 0. 0. 0.G 200.000 6000.000 1000. 1 5.18755860E+00-1.38705071E-03 9.35013276E-07-2.07120920E-10 1.41849439E-14 2 2.10348349E+03 7.61702748E-02 3.34375055E+00 6.34803695E-03-1.36288984E-05 3 1.31573020E-08-4.67760593E-12 2.53163737E+03 9.07775332E+00 3.71410943E+03 4 BrBrO Br-Br-O ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 1000. 1 1.35685053E+01-1.86888434E-02 1.74969684E-05-6.04052650E-09 7.05818095E-13 2 1.58488102E+04-3.75916388E+01 4.39159502E+00 9.53670060E-03-1.49296051E-05 3 1.06507765E-08-2.60754509E-12 1.82116532E+04 9.05252777E+00 1.98327983E+04 4 BrBrO Br-Br-O ATcT/CBR 2.O 1. 0. 0.G 2500.000 5000.000 2500. 1 -3.92364143E+00 1.58744363E-02-6.61352433E-06 1.13441463E-09-7.05647980E-14 2 2.22406745E+04 5.84176864E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98327983E+04 4 BrOBr ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 1000. 1 -2.62634818E+01 9.89180447E-02-1.07473125E-04 4.95870096E-08-7.88470019E-12 2 1.90588457E+04 1.64572634E+02 3.06249629E+00 1.72160432E-02-3.18524669E-05 3 2.74089533E-08-8.95127816E-12 1.11348122E+04 1.35469565E+01 1.25816194E+04 4 BrOBr ATcT/CBR 2.O 1. 0. 0.G 2550.000 5000.000 2550. 1 -1.41118650E+02 1.88016144E-01-8.00195128E-05 1.43268452E-08-9.30194803E-13 2 9.32793775E+04 8.70394868E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25816194E+04 4 C REF ELEMENT T 3/10C 1. 0. 0. 0.S 200.000 6000.000 1000. 1 1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 2 -7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 3 -6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 4 C(cr) Diamond T 9/10C 1. 0. 0. 0.S 298.150 2500.000 1000. 1 -4.93156088E-01 5.67032868E-03-3.10559252E-06 6.05253090E-10-1.61151482E-14 2 1.23880813E+02 1.48266451E+00-1.97308120E+00 1.34833008E-02-1.86051890E-05 3 1.42203590E-08-4.46467160E-12 3.49786832E+02 8.21622157E+00 2.22421766E+02 4 C L 7/88C 1 0 0 0G 200.000 6000.000 1000. 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 C+ g 6/98C 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.50827618E+00-1.04354146E-05 5.16160809E-09-1.14187475E-12 9.43539946E-17 2 2.16879645E+05 4.31885990E+00 2.61332254E+00-5.40148065E-04 1.03037233E-06 3 -8.90092552E-10 2.88500586E-13 2.16862274E+05 3.83454790E+00 2.17624909E+05 4 C- g 3/98C 1.E 1. 0. 0.G 298.150 6000.000 1000. 1 2.50001597E+00-1.71721376E-08 6.92832940E-12-1.20607892E-15 7.60308635E-20 2 7.00649324E+04 4.87955907E+00 2.50025151E+00-1.19774349E-06 2.28919443E-09 3 -1.98276803E-12 6.44398056E-16 7.00648930E+04 4.87847086E+00 7.08103063E+04 4 CBR T 4/04C 1.BR 1. 0. 0.G 200.000 6000.000 1000. 1 4.22276728E+00 2.88156903E-04-1.13837110E-07 1.95419868E-11-1.21993861E-15 2 5.82936956E+04 3.45831381E+00 2.86960998E+00 4.95324292E-03-5.93796515E-06 3 2.93797020E-09-4.07448826E-13 5.86073246E+04 1.01813191E+01 5.96362071E+04 4 CBrCLF2 T 6/11C 1.F 2.CL 1.BR 1.G 200.000 6000.000 1000. 1 1.07966238E+01 2.26676279E-03-8.90038695E-07 1.52198147E-10-9.47616870E-15 2 -5.69394126E+04-2.48667347E+01 2.10552027E+00 3.56772138E-02-5.28319040E-05 3 3.84797478E-08-1.11145080E-11-5.50004605E+04 1.77301712E+01-5.31829296E+04 4 CBrCL2F 11B1 T 6/11C 1.BR 1.CL 2.F 1.G 200.000 6000.000 1000. 1 1.13142710E+01 1.74468704E-03-6.87507590E-07 1.17837300E-10-7.34842454E-15 2 -3.26782355E+04-2.60573217E+01 2.46597824E+00 3.92621592E-02-6.51437480E-05 3 5.21389235E-08-1.62413736E-11-3.08617318E+04 1.64933116E+01-2.88615926E+04 4 CBRCL3 Bromotric T 4/07C 1.BR 1.CL 3. 0.G 200.000 6000.000 1000. 1 1.17792181E+01 1.27390888E-03-5.04454158E-07 8.67357113E-11-5.42061783E-15 2 -8.92364015E+03-2.96725728E+01 2.84079870E+00 4.25731396E-02-7.69558424E-05 3 6.54733701E-08-2.13014780E-11-7.23848711E+03 1.25267742E+01-5.05982914E+03 4 CBRF3 FREON 1301 ATcT/AC 1.F 3.BR 1. 0.G 200.000 6000.000 1000. 1 1.02441971E+01 2.82088779E-03-1.10430609E-06 1.88474696E-10-1.17193712E-14 2 -8.19308539E+04-2.45567155E+01 1.92067214E+00 3.10919159E-02-3.85950853E-05 3 2.31847352E-08-5.46470390E-12-7.99043849E+04 1.71123451E+01-7.82475456E+04 4 BRCN T 6/11BR 1.C 1.N 1. 0.G 200.000 6000.000 1000. 1 5.57029933E+00 1.80282425E-03-6.67773430E-07 1.09982564E-10-6.67484001E-15 2 1.99140823E+04-2.84827200E+00 1.81829252E+00 2.25607604E-02-4.57548013E-05 3 4.37201658E-08-1.55357595E-11 2.05194015E+04 1.42007941E+01 2.17391043E+04 4 BrCN+ ATcT C T 7/11C 1.N 1.BR 1.E -1.G 298.150 6000.000 1000. 1 5.76043623E+00 1.68131796E-03-6.36115020E-07 1.06233280E-10-6.50922050E-15 2 1.58063012E+05-3.23777997E+00 3.08376221E+00 1.30292925E-02-2.08523097E-05 3 1.72218948E-08-5.57727657E-12 1.58639668E+05 9.69962326E+00 1.59985375E+05 4 CBr2 Radical T 4/04C 1.BR 2. 0. 0.G 200.000 6000.000 1000. 1 7.24933213E+00-8.58902960E-04 5.63433533E-07-9.47618492E-11 4.79033481E-15 2 3.89684139E+04-6.85243356E+00 2.95655957E+00 1.69562062E-02-3.03146341E-05 3 2.54004972E-08-8.13473762E-12 3.99004119E+04 1.39613758E+01 4.13140883E+04 4 CBr2CLF 11B3 T 6/11C 1.F 1.CL 1.BR 2.G 200.000 6000.000 1000. 1 1.14527933E+01 1.60165393E-03-6.31223530E-07 1.08199310E-10-6.74777985E-15 2 -2.63654329E+04-2.52535363E+01 3.19541516E+00 3.69113804E-02-6.18317206E-05 3 4.99000367E-08-1.56504364E-11-2.46819740E+04 1.43905762E+01-2.25437218E+04 4 CBr2Cl2 T 7/11C 1.BR 2.CL 2. 0.G 200.000 6000.000 1000. 1 1.19534671E+01 1.09444301E-03-4.33949662E-07 7.46764472E-11-4.66969471E-15 2 -3.46182866E+03-2.63645603E+01 3.47890647E+00 4.14639981E-02-7.71493872E-05 3 6.70459528E-08-2.21555030E-11-1.91288551E+03 1.33777437E+01 4.07720960E+02 4 CBr2F2 T 7/11C 1.F 2.BR 2. 0.G 200.000 6000.000 1000. 1 1.09382687E+01 2.12037940E-03-8.32403094E-07 1.42324890E-10-8.86069092E-15 2 -5.00049177E+04-2.47517671E+01 2.86773869E+00 3.32789929E-02-4.96372935E-05 3 3.65111014E-08-1.06608303E-11-4.82071978E+04 1.47813777E+01-4.62444570E+04 4 CBr2O T 1/11C 1.BR 2.O 1. 0.G 200.000 6000.000 1000. 1 8.10257253E+00 1.88223538E-03-7.23472154E-07 1.22063221E-10-7.53150773E-15 2 -1.63621890E+04-1.01625871E+01 2.60045459E+00 2.78892083E-02-5.15700455E-05 3 4.64199122E-08-1.59636621E-11-1.52979359E+04 1.58174272E+01-1.36544427E+04 4 CBr3 Radical T10/06C 1.BR 3. 0. 0.G 200.000 6000.000 1000. 1 9.23234074E+00 7.99416500E-04-3.16167100E-07 5.43171578E-11-3.39266686E-15 2 2.49561490E+04-1.34096936E+01 4.24874806E+00 2.27424021E-02-3.91200366E-05 3 3.19712338E-08-1.00758327E-11 2.59381309E+04 1.03538320E+01 2.79285250E+04 4 CBR3CL TriBromo T07/11C 1.BR 3.CL 1. 0.G 200.000 6000.000 1000. 1 1.20556145E+01 9.88123508E-04-3.91913458E-07 6.74560817E-11-4.21876873E-15 2 2.50679458E+03-2.65548046E+01 4.24224713E+00 3.84130925E-02-7.18290877E-05 3 6.26374080E-08-2.07485981E-11 3.92645675E+03 1.00410875E+01 6.37800664E+03 4 CFBr3 T 7/11C 1.F 1.BR 3. 0.G 200.000 6000.000 1000. 1 1.15902445E+01 1.45760167E-03-5.74056035E-07 9.83587024E-11-6.13236876E-15 2 -1.97278365E+04-2.54447111E+01 3.96251596E+00 3.50682619E-02-6.07742020E-05 3 5.06033152E-08-1.62938746E-11-1.82074135E+04 1.09721334E+01-1.59119419E+04 4 CBr4 T 5/11C 1.BR 4. 0. 0.G 200.000 6000.000 1000. 1 1.21245741E+01 9.15750335E-04-3.63156490E-07 6.25001729E-11-3.90854522E-15 2 8.39490702E+03-3.16867396E+01 5.10358598E+00 3.39593343E-02-6.24045027E-05 3 5.36483603E-08-1.75710183E-11 9.69150881E+03 1.31944133E+00 1.22689130E+04 4 CCL g 8/99C 1.CL 1. 0. 0.G 200.000 5000.000 1000. 1 4.17004432E+00 3.81512193E-04-1.31550106E-07 2.76232662E-11-2.22142338E-15 2 5.06890146E+04 2.94940729E+00 3.76699432E+00-1.49297520E-03 9.61147378E-06 3 -1.27137798E-08 5.27369513E-12 5.09118011E+04 5.66470872E+00 5.20308543E+04 4 CCLF g 9/99C 1.F 1.CL 1. 0.G 200.000 6000.000 1000. 1 5.94292685E+00 1.09262734E-03-4.31688315E-07 7.39218712E-11-4.51750496E-15 2 1.08570002E+03-3.48119469E+00 2.95153844E+00 9.82190319E-03-8.63478127E-06 3 1.86445560E-09 6.70154274E-13 1.86424703E+03 1.17893425E+01 3.10851439E+03 4 COFCL T01/09C 1.O 1.F 1.CL 1.G 200.000 6000.000 1000. 1 7.36494485E+00 2.62710462E-03-1.01273314E-06 1.71175837E-10-1.05744900E-14 2 -5.22709049E+04-1.02064249E+01 1.75554389E+00 2.23375897E-02-2.90814416E-05 3 1.93455212E-08-5.21729559E-12-5.09127525E+04 1.77760452E+01-4.96176665E+04 4 CCLF2 RUS 91C 1.F 2.CL 1. 0.G 200.000 6000.000 1000. 1 8.02826537E+00 2.01883629E-03-7.90446242E-07 1.34920166E-10-8.38987185E-15 2 -3.59242877E+04-1.26213146E+01 2.23327502E+00 2.07400983E-02-2.34004409E-05 3 1.18983365E-08-2.08808316E-12-3.44781789E+04 1.65915805E+01-3.30747092E+04 4 CCLF3 FC-13 ATcT/AC 1.F 3.CL 1. 0.G 200.000 6000.000 1000. 1 1.00910272E+01 2.97814049E-03-1.16598694E-06 1.99015814E-10-1.23754356E-14 2 -8.90715215E+04-2.52797602E+01 1.20856943E+00 3.31175441E-02-4.09170603E-05 3 2.42831659E-08-5.60239796E-12-8.69114408E+04 1.91836730E+01-8.53952909E+04 4 CLCN g 6/95CL 1.C 1.N 1. 0.G 200.000 6000.000 1000. 1 5.50695722E+00 1.92900942E-03-7.01635240E-07 1.16370132E-10-7.08640517E-15 2 1.43038737E+04-3.78628388E+00 2.18028080E+00 1.88165628E-02-3.56400199E-05 3 3.30835082E-08-1.15967167E-11 1.49090432E+04 1.16835833E+01 1.61404581E+04 4 ClCN+ ATcT C T 7/11C 1.N 1.CL 1.E -1.G 298.150 6000.000 1000. 1 5.65936174E+00 1.78417199E-03-6.76172515E-07 1.13042149E-10-6.93124610E-15 2 1.58450281E+05-3.88215214E+00 3.23115824E+00 1.10445824E-02-1.57843785E-05 3 1.22019509E-08-3.81984099E-12 1.59024702E+05 8.10856711E+00 1.60361825E+05 4 COCL tpis91C 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 1 5.46109681E+00 1.53416662E-03-6.06548659E-07 1.06932259E-10-6.72990016E-15 2 -3.71325121E+03 2.14141486E-01 3.44771557E+00 1.13354153E-02-2.12290024E-05 3 2.03469234E-08-7.41213465E-12-3.30525986E+03 9.73675211E+00-1.92434671E+03 4 CCl2 IU8/03C 1.CL 2. 0. 0.G 200.000 6000.000 1000. 1 0.80836736E+01-0.11686005E-02 0.47029320E-06-0.81695078E-10 0.51447645E-14 2 0.25307376E+05-0.14232761E+02 0.96645165E+00 0.26370954E-01-0.34655778E-04 3 0.14693679E-07-0.66489549E-13 0.26683995E+05 0.20047532E+02 0.27867073E+05 4 CCL2F RUS 91C 1.F 1.CL 2. 0.G 200.000 6000.000 1000. 1 8.43494631E+00 1.61095820E-03-6.32734606E-07 1.08218634E-10-6.73872264E-15 2 -1.55335532E+04-1.33240848E+01 2.48480800E+00 2.32678936E-02-3.17729264E-05 3 2.09727276E-08-5.43785295E-12-1.41617230E+04 1.60941173E+01-1.26285253E+04 4 CCL2F2 FREON-12 T 6/11C 1.F 2.CL 2. 0.G 200.000 6000.000 1000. 1 1.06592482E+01 2.40830053E-03-9.45665269E-07 1.61716164E-10-1.00690307E-14 2 -6.33828537E+04-2.63364834E+01 1.43593509E+00 3.76738346E-02-5.53363470E-05 3 3.99081002E-08-1.14079923E-11-6.13190917E+04 1.89063992E+01-5.96318965E+04 4 COCL2 RUS 91C 1O 1CL 2 0G 200.000 6000.000 1000. 1 7.86018378E+00 2.13271500E-03-8.22077158E-07 1.38951133E-10-8.58406653E-15 2 -2.91056423E+04-1.19011907E+01 1.70787910E+00 2.89369464E-02-4.93289116E-05 3 4.16910139E-08-1.37057391E-11-2.78350932E+04 1.76202114E+01-2.63996315E+04 4 CCl3 S09/01C 1.CL 3. 0. 0.G 200.000 6000.000 1000. 1 8.86167674E+00 1.18055486E-03-4.65765318E-07 7.98915627E-11-4.98464418E-15 2 5.60193095E+03-1.57461775E+01 2.66358332E+00 2.71296370E-02-4.42402957E-05 3 3.46851463E-08-1.05866977E-11 6.88202237E+03 1.41172615E+01 8.55468332E+03 4 CCL3F FC-11 T 7/11C 1.F 1.CL 3. 0.G 200.000 6000.000 1000. 1 1.11913531E+01 1.87182223E-03-7.37586831E-07 1.26418446E-10-7.88344911E-15 2 -3.87724073E+04-2.79829261E+01 1.78320835E+00 4.15078790E-02-6.83507494E-05 3 5.43232731E-08-1.68194876E-11-3.68314630E+04 1.73140424E+01-3.49593662E+04 4 CCL3O* T 9/10C 1.CL 3.O 1. 0.G 200.000 6000.000 1000. 1 1.21093894E+01 9.36188096E-04-3.72342703E-07 6.42049572E-11-4.02053226E-15 2 -6.08149467E+03-2.98031752E+01 2.65170573E+00 5.01861338E-02-1.01041390E-04 3 9.29329451E-08-3.19959758E-11-4.51122886E+03 1.36545091E+01-2.21415333E+03 4 CCL4 tpis91C 1.CL 4. 0. 0.G 200.000 6000.000 1000. 1 1.16219486E+01 1.43587698E-03-5.68084026E-07 9.76193732E-11-6.09835495E-15 2 -1.53554331E+04-3.02030041E+01 2.19698663E+00 4.41047270E-02-7.81537067E-05 3 6.55173998E-08-2.10841442E-11-1.35423579E+04 1.44892060E+01-1.14979716E+04 4 CD T 2/80C 1D 1 0 0G 300.000 5000.000 1000. 1 0.26841459E+01 0.18855776E-02-0.48628311E-06 0.38441708E-10 0.64605384E-15 2 0.70531750E+05 0.70322804E+01 0.35427971E+01-0.47720969E-03 0.10656331E-05 3 0.73458772E-09-0.74328873E-12 0.70311938E+05 0.26416878E+01 0.71355979E+05 4 CD excited 4si T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 1000. 1 2.99153468E+00 1.44504773E-03-5.01813920E-07 8.17479089E-11-4.92249048E-15 2 7.96881554E+04 5.39879690E+00 3.56919380E+00-4.83086041E-04 6.29957756E-07 3 1.37526089E-09-1.07973250E-12 7.95888897E+04 2.60824847E+00 8.06393466E+04 4 CDH3 T05/79C 1D 1H 3 0G 300.000 5000.000 1000. 1 0.29389458E+01 0.84684640E-02-0.28219238E-05 0.41319725E-09-0.21738508E-13 2 -0.10964586E+05 0.42781033E+01 0.26380539E+01 0.41823313E-02 0.72133871E-05 3 -0.58564389E-08 0.79961938E-12-0.10462590E+05 0.75096125E+01-0.94354328E+04 4 CDO IU5/03C 1.D 1.O 1. 0.G 200.000 6000.000 1000. 1 3.94049716E+00 3.05762633E-03-9.52036760E-07 1.60149611E-10-1.09618875E-14 2 3.47656882E+03 3.86074826E+00 3.95151630E+00-9.48107671E-04 1.00805008E-05 3 -1.02322511E-08 3.34361621E-12 3.71808874E+03 4.89958505E+00 4.92451113E+03 4 CD2 Deutherometh T10/09C 1.D 2. 0. 0.G 200.000 6000.000 1000. 1 3.55917214E+00 3.53718129E-03-1.33967043E-06 2.24531142E-10-1.38201140E-14 2 4.47238493E+04 3.13097669E+00 3.55503203E+00 3.36946943E-03-3.50280157E-06 3 4.99692869E-09-2.45123455E-12 4.48272726E+04 3.42740741E+00 4.60147381E+04 4 CD2O Deutherofor T10/09C 1.D 2.O 1. 0.G 200.000 6000.000 1000. 1 4.54380396E+00 5.25980400E-03-1.98609445E-06 3.31195714E-10-2.02706996E-14 2 -1.57678237E+04-1.13269234E+00 4.16836024E+00-5.70481644E-03 3.41173783E-05 3 -3.87222967E-08 1.42698131E-11-1.50392044E+04 3.81897493E+00-1.38183296E+04 4 CD3 Methyl-D3 T11/09C 1.D 3. 0. 0.G 200.000 6000.000 1000. 1 4.27316847E+00 5.31056228E-03-1.95678218E-06 3.21063633E-10-1.94298936E-14 2 1.49889943E+04-1.37287229E+00 3.37702068E+00 5.53122956E-03 6.84089904E-07 3 -2.45104866E-09 7.87290824E-13 1.54262017E+04 3.99875126E+00 1.66804779E+04 4 CD3NO2 T01/00C 1D 3N 1O 2G 200.000 6000.000 1000. 1 8.82522748E+00 9.35166732E-03-3.53835387E-06 5.90989862E-10-3.62227246E-14 2 -1.13067808E+04-2.08804860E+01 2.37203218E+00 1.42408389E-02 2.16286890E-05 3 -4.09339693E-08 1.78857173E-11-8.89033378E+03 1.55850830E+01-7.43151250E+03 4 CD4 RRHO T11/09C 1.D 4. 0. 0.G 200.000 6000.000 1000. 1 4.47456422E+00 8.07346740E-03-3.01512284E-06 4.99192486E-10-3.04024908E-14 2 -1.28595339E+04-4.90478714E+00 4.03497880E+00-6.68326721E-03 4.60176684E-05 3 -5.34358562E-08 2.00681750E-11-1.19217982E+04 1.32580553E+00-1.07053813E+04 4 CD4 ANHARMONIC T11/09C 1.D 4. 0. 0.G 200.000 6000.000 1000. 1 4.20203058E+00 8.62037895E-03-3.01237953E-06 5.09063028E-10-3.08147232E-14 2 -1.27802039E+04-3.46168817E+00 4.06373936E+00-6.94647533E-03 4.66442521E-05 3 -5.34150823E-08 1.99418445E-11-1.19241915E+04 1.21368253E+00-1.07053813E+04 4 CD3OD Methanol d4 T06/02C 1.D 4.O 1. 0.G 200.000 6000.000 1000. 1 6.04917775E+00 8.89558611E-03-3.31066729E-06 5.46963308E-10-3.32659293E-14 2 -2.89654851E+04-8.37255929E+00 3.88645048E+00-2.67005954E-03 4.85836046E-05 3 -6.24068205E-08 2.47546189E-11-2.75371566E+04 6.97316454E+00-2.61794946E+04 4 CF ATcT/AC 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 3.74644062E+00 8.01632001E-04-2.95064248E-07 5.03803598E-11-3.08738254E-15 2 2.84554882E+04 3.84191679E+00 3.99598712E+00-4.62546013E-03 1.58270762E-05 3 -1.73528410E-08 6.45553921E-12 2.86045210E+04 3.67054970E+00 2.96989239E+04 4 CF+ T 7/11C 1.F 1.E -1. 0.G 298.150 6000.000 1000. 1 3.67563573E+00 8.53237936E-04-3.05718490E-07 4.97729598E-11-2.84072768E-15 2 1.33443771E+05 2.84780658E+00 3.58302425E+00-1.86525968E-03 8.53751431E-06 3 -9.32468003E-09 3.33948856E-12 1.33623034E+05 4.07366057E+00 1.34666986E+05 4 CF- T 7/11C 1.F 1.E 1. 0.G 298.150 6000.000 1000. 1 4.14353656E+00 4.45213163E-04-1.41153859E-07 2.52972335E-11-1.54291015E-15 2 2.24635287E+04 8.15123478E-01 2.67416705E+00 5.77946175E-03-7.76410138E-06 3 5.08964463E-09-1.30782186E-12 2.28019253E+04 8.08084758E+00 2.37969526E+04 4 FCN T 6/11F 1.C 1.N 1. 0.G 200.000 6000.000 1000. 1 5.12859277E+00 2.27717241E-03-8.32179597E-07 1.38025913E-10-8.40136513E-15 2 -7.52978413E+02-3.18695734E+00 2.32868104E+00 1.43355131E-02-2.30945322E-05 3 1.98118103E-08-6.67826206E-12-1.45926767E+02 1.03365204E+01 1.01749833E+03 4 FCN+ ATcT C T 7/11C 1.N 1.F 1.E -1.G 298.150 6000.000 1000. 1 5.21474597E+00 2.18555725E-03-8.21424107E-07 1.36580240E-10-8.34321158E-15 2 1.54633000E+05-2.75043751E+00 3.34152328E+00 8.21709719E-03-9.29332610E-06 3 6.34017675E-09-1.89835498E-12 1.55141523E+05 6.79837491E+00 1.56432550E+05 4 FCO (CFO/COF) T 9/11F 1.C 1.O 1. 0.G 200.000 6000.000 1000. 1 5.01565891E+00 1.95763376E-03-7.49685297E-07 1.25610155E-10-7.59885072E-15 2 -2.29785255E+04 3.69669039E-01 3.37992233E+00 4.19050548E-03 2.12353533E-06 3 -6.20586665E-09 2.85352218E-12-2.24063200E+04 9.39466699E+00-2.12044967E+04 4 CFO- T 9/11C 1.F 1.O 1.E 1.G 298.150 6000.000 1000. 1 5.48109361E+00 1.48812847E-03-5.67610549E-07 9.52837666E-11-5.85868383E-15 2 -5.11566215E+04-1.64910081E+00 3.66664125E+00 7.78333048E-03-1.00588734E-05 3 7.37299694E-09-2.27305866E-12-5.06920041E+04 7.47601709E+00-4.93282226E+04 4 CF2 ATcT/AC 1.F 2. 0. 0.G 200.000 6000.000 1000. 1 5.35787718E+00 1.80622418E-03-7.80465045E-07 1.47642691E-10-9.44754424E-15 2 -2.49202461E+04-2.63410779E+00 3.56435487E+00 1.23021056E-03 1.39909866E-05 3 -2.13708286E-08 9.10710807E-12-2.42062274E+04 7.83907808E+00-2.30031595E+04 4 CF2+ ATcT/AC 1.F 2.E -1. 0.G 298.150 6000.000 1000. 1 5.16266064E+00 1.83946474E-03-7.10161849E-07 1.20015997E-10-7.40239685E-15 2 1.08446811E+05-7.83454761E-01 3.14394077E+00 5.16389849E-03 7.51371704E-07 3 -5.04934253E-09 2.39470869E-12 1.09128054E+05 1.02287592E+01 1.10292729E+05 4 CF2- T 8/11C 1.F 2.E 1. 0.G 298.150 6000.000 1000. 1 6.17750366E+00 8.52152073E-04-3.35979048E-07 5.76032484E-11-3.59283373E-15 2 -2.80582542E+04-4.80934119E+00 2.10002004E+00 1.69017593E-02-2.55393854E-05 3 1.85664319E-08-5.28113884E-12-2.71761367E+04 1.50587907E+01-2.59902267E+04 4 COF2 T 5/11C 1.O 1.F 2. 0.G 200.000 6000.000 1000. 1 6.81631709E+00 3.16473302E-03-1.21776278E-06 2.05582278E-10-1.26893138E-14 2 -7.55374518E+04-9.52865117E+00 2.12979433E+00 1.41019782E-02-5.94383395E-06 3 -5.30542094E-09 3.97366263E-12-7.41637142E+04 1.51109046E+01-7.29630489E+04 4 COF2+ cation T07/11C 1.O 1.F 2.E -1.G 298.150 6000.000 1000. 1 6.82295870E+00 3.17809209E-03-1.22730136E-06 2.07654864E-10-1.28361689E-14 2 7.64382256E+04-9.31952860E+00 2.38575052E+00 1.48407842E-02-1.16859327E-05 3 3.43380036E-09-5.83421412E-15 7.77223614E+04 1.38211109E+01 7.89968381E+04 4 COF2- anion T07/11C 1.O 1.F 2.E 1.G 298.150 6000.000 1000. 1 7.79452870E+00 2.23149690E-03-8.67762525E-07 1.47487815E-10-9.14536879E-15 2 -7.63278774E+04-1.39124604E+01 1.53472814E+00 2.52733512E-02-3.52391278E-05 3 2.46148031E-08-6.88714907E-12-7.48731103E+04 1.70362675E+01-7.35581532E+04 4 CF3 ATcT/AC 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 7.42981696E+00 2.61728694E-03-1.02141596E-06 1.73975666E-10-1.08028191E-14 2 -5.89817716E+04-1.22816891E+01 2.38179059E+00 1.37269527E-02-3.47674937E-06 3 -9.01697393E-09 5.57384083E-12-5.74893250E+04 1.43743316E+01-5.62149784E+04 4 CF3+ ATcT/AC 1.F 3.E -1. 0.G 298.150 6000.000 1000. 1 6.82085071E+00 3.16762437E-03-1.22042222E-06 2.06188834E-10-1.27330282E-14 2 4.69690028E+04-9.99626735E+00 2.31882353E+00 1.60922297E-02-1.53695233E-05 3 7.35412967E-09-1.43415092E-12 4.82223927E+04 1.32252874E+01 4.95070666E+04 4 CF3- anion T08/11C 1.F 3.E 1. 0.G 298.150 6000.000 1000. 1 8.42949447E+00 1.62644416E-03-6.41126203E-07 1.09907790E-10-6.85470930E-15 2 -8.07206988E+04-1.75993748E+01 6.30161221E-01 3.25829189E-02-4.97339881E-05 3 3.65332256E-08-1.04944521E-11-7.90436256E+04 2.03472602E+01-7.77796888E+04 4 CF3I TrifluoroIo T09/10C 1.F 3.I 1. 0.G 200.000 6000.000 1000. 1 1.03751478E+01 2.68796464E-03-1.05251679E-06 1.79661207E-10-1.11723869E-14 2 -7.45247563E+04-2.40254556E+01 2.56291747E+00 2.85073277E-02-3.36989302E-05 3 1.87293958E-08-3.92162636E-12-7.25954126E+04 1.52377317E+01-7.08267835E+04 4 CF3O Radical T07/04C 1.F 3.O 1. 0.G 200.000 6000.000 1000. 1 9.76423201E+00 3.30092424E-03-1.28961521E-06 2.19815579E-10-1.36560199E-14 2 -7.94771282E+04-2.37694198E+01 1.82041152E+00 2.65327204E-02-2.45066904E-05 3 7.86171828E-09 2.73540764E-13-7.73780958E+04 1.68621895E+01-7.58568931E+04 4 CF3O2 CF3O-O* T05/08C 1.F 3.O 2. 0.G 200.000 3000.000 1000. 1 1.22019829E+01 3.46102322E-03-1.38112933E-06 2.34249016E-10-1.44328644E-14 2 -8.10919291E+04-3.38129856E+01 1.61123937E+00 3.76111177E-02-4.16837749E-05 3 1.98121487E-08-2.84903794E-12-7.84695715E+04 1.95291922E+01-7.66479497E+04 4 CF4 FC-14 g 7/99C 1.F 4. 0. 0.G 200.000 6000.000 1000. 1 9.47336526E+00 3.59407743E-03-1.40334012E-06 2.39113889E-10-1.48513407E-14 2 -1.15816621E+05-2.49736848E+01 1.05119594E+00 2.78318369E-02-2.46683439E-05 3 6.75882532E-09 9.14850873E-13-1.13574198E+05 1.81936795E+01-1.12227900E+05 4 CH IU3/03C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70994878E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70660755E+05 0.20842841E+01 0.71706297E+05 4 CH quartet ATcT06C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.75637327E+00 1.43793220E-03-4.40104131E-07 6.81536619E-11-3.84581505E-15 2 7.95228090E+04 6.02141964E+00 3.46430991E+00 4.84472664E-04-2.02961887E-06 3 3.37120082E-09-1.47185533E-12 7.92892805E+04 2.14537017E+00 8.03317333E+04 4 CH excited A2DEL EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4 CH excited B2Sig EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 3.10123129E+00 1.48670484E-03-3.88548896E-07 1.04667880E-10-4.71283513E-15 2 1.08312371E+05 3.30360492E+00 3.69510692E+00-1.80505435E-03 5.03652887E-06 3 -3.23608801E-09 6.08848851E-13 1.08268493E+05 7.40672572E-01 1.09328350E+05 4 CH+ tpis91C 1.H 1.E -1. 0.G 298.150 6000.000 1000. 1 4.53732140E+00-2.05167855E-03 1.69589202E-06-3.51101916E-10 2.22131857E-14 2 1.94665753E+05-5.02788231E+00 3.53800807E+00-7.59269346E-05-6.09574033E-07 3 2.00821937E-09-1.00808033E-12 1.95061908E+05 5.23243966E-01 1.96111497E+05 4 CH- T 9/10C 1.H 1.E 1. 0.G 298.150 6000.000 1000. 1 2.91787991E+00 3.95546452E-03-5.10626768E-07 8.24474527E-11-4.93270083E-15 2 5.56344780E+04 3.74464289E+00 3.69177256E+00 1.18803477E-03 2.54795689E-06 3 -8.39757032E-10-1.47774766E-13 5.54838919E+04-1.99681951E-02 5.66581795E+04 4 CHBR T 2/04C 1.H 1.BR 1. 0.G 200.000 6000.000 1000. 1 5.28977462E+00 1.41064245E-03-4.82019526E-07 7.96049279E-11-4.95428931E-15 2 4.36578258E+04-4.88685664E-01 2.94301638E+00 6.74163923E-03 3.17779159E-07 3 -8.95038102E-09 5.24099443E-12 4.42807928E+04 1.16897579E+01 4.54454923E+04 4 CHFCLBr A 6/05C 1H 1BR 1F 1G 200.000 6000.000 1000. CL 1 1 8.52418597E+00 4.15098908E-03-1.53297038E-06 2.52169636E-10-1.52968772E-14 2 -3.07897222E+04-1.40266403E+01 2.84647307E+00 2.04936069E-02-1.70058829E-05 3 4.11372351E-09 9.31156800E-13-2.92803600E+04 1.50636514E+01-2.76624840E+04 4 CHBrCL2 FC-20B1 T 6/11C 1.H 1.CL 2.BR 1.G 200.000 6000.000 1000. 1 9.03434879E+00 3.64051268E-03-1.33590675E-06 2.18843445E-10-1.32377776E-14 2 -9.39499569E+03-1.52806258E+01 2.90253448E+00 2.48114870E-02-2.93778057E-05 3 1.68154229E-08-3.60707827E-12-7.93174565E+03 1.52926890E+01-6.19158555E+03 4 CHF2Br HBFC-22B1 ATcT/AC 1.H 1.F 2.BR 1.G 200.000 6000.000 1000. 1 7.99574233E+00 4.68075570E-03-1.73758062E-06 2.86772954E-10-1.74346268E-14 2 -5.42115449E+04-1.24352101E+01 3.31738394E+00 1.31438938E-02 1.77618966E-06 3 -1.45480682E-08 7.51885656E-12-5.27345603E+04 1.27225958E+01-5.11707846E+04 4 CHBR2 T 2/04C 1.H 1.BR 2. 0.G 200.000 6000.000 1000. 1 6.98912016E+00 2.60344199E-03-9.18425207E-07 1.46505921E-10-8.69891195E-15 2 2.14931363E+04-5.09358817E+00 2.78930563E+00 1.91599709E-02-2.64119986E-05 3 1.80644053E-08-4.78973925E-12 2.23892774E+04 1.53305876E+01 2.38725986E+04 4 CHBr2CL T 6/11C 1.H 1.CL 1.BR 2.G 200.000 6000.000 1000. 1 9.18256568E+00 3.49092778E-03-1.27783031E-06 2.08983143E-10-1.26268266E-14 2 -3.57420380E+03-1.46434839E+01 3.27786581E+00 2.41939516E-02-2.92521273E-05 3 1.72039099E-08-3.83158053E-12-2.18119112E+03 1.47186253E+01-3.54801425E+02 4 CHBr2F FC-23 T 6/11C 1.H 1.F 1.BR 2.G 200.000 6000.000 1000. 1 8.69321713E+00 3.98144606E-03-1.46735581E-06 2.41050298E-10-1.46087266E-14 2 -2.47328271E+04-1.34380772E+01 3.20834787E+00 2.03546297E-02-1.83950640E-05 3 6.24105488E-09 2.47805403E-14-2.32998593E+04 1.45308790E+01-2.15887647E+04 4 CHBr3 Bromoform T 6/11C 1.H 1.BR 3. 0.G 200.000 6000.000 1000. 1 9.33702350E+00 3.32595225E-03-1.21194327E-06 1.97616744E-10-1.19155492E-14 2 2.46541883E+03-1.50773866E+01 3.64744682E+00 2.37778637E-02-2.97514832E-05 3 1.82750488E-08-4.31214235E-12 3.78290714E+03 1.30919213E+01 5.69847171E+03 4 CHCL g 9/99C 1.H 1.CL 1. 0.G 200.000 6000.000 1000. 1 6.65408153E+00 1.74570320E-04-4.37504887E-08 8.56396359E-12-6.70548082E-16 2 3.32813768E+04-1.07631238E+01 4.62343477E+00-1.03131685E-02 5.00558316E-05 3 -6.21788813E-08 2.46055782E-11 3.44816438E+04 3.27962111E+00 3.57327131E+04 4 CHCLF L 4/86C 1H 1CL 1F 1G 298.150 5000.000 1000. 1 0.65730400E 01 0.29733933E-02-0.10222593E-05 0.15512820E-09-0.85432759E-14 2 -0.12409480E 05-0.51201038E 01 0.33409529E 01 0.10670263E-01-0.39450997E-05 3 -0.48872693E-08 0.34919463E-11-0.11491043E 05 0.11776594E 02-0.10064453E 05 4 CHCLF2 HCFC-22 T 6/11C 1.H 1.F 2.CL 1.G 200.000 6000.000 1000. 1 7.76128170E+00 4.91347187E-03-1.82716472E-06 3.01909107E-10-1.83696720E-14 2 -6.10833550E+04-1.29719847E+01 2.58815578E+00 1.48447979E-02 1.50136954E-07 3 -1.39370626E-08 7.48510026E-12-5.94759437E+04 1.47131828E+01-5.80671621E+04 4 CHCL2 g12/93C 1.H 1.CL 2. 0.G 200.000 6000.000 1000. 1 6.80210912E+00 2.86000875E-03-1.03664482E-06 1.68416656E-10-1.01027167E-14 2 9.16929806E+03-5.70765415E+00 3.41194137E+00 1.40168850E-02-1.42771614E-05 3 6.24721839E-09-6.15096358E-13 9.99583151E+03 1.12991582E+01 1.15220260E+04 4 CHFCL2 FC-21 g10/95C 1.H 1.F 1.CL 2.G 200.000 6000.000 1000. 1 8.37401723E+00 4.30314499E-03-1.59217626E-06 2.62235213E-10-1.59210981E-14 2 -3.73789063E+04-1.46847225E+01 2.48413026E+00 2.08069354E-02-1.61071429E-05 3 2.49102694E-09 1.65635035E-12-3.57942445E+04 1.55938698E+01-3.42653987E+04 4 COHCL2 Radical T 9/10C 1.H 1.O 1.CL 2.G 200.000 6000.000 1000. 1 8.92257834E+00 2.98923561E-03-1.03359278E-06 1.62894828E-10-9.59843489E-15 2 -1.30917372E+04-1.46817867E+01 1.61721963E+00 3.63021257E-02-6.23252971E-05 3 5.25832179E-08-1.71457486E-11-1.16901062E+04 1.99254020E+01-1.00492368E+04 4 CHCL3 Chloroform T 5/09C 1.H 1.CL 3. 0.G 200.000 6000.000 1000. 1 8.87416412E+00 3.80078645E-03-1.39786730E-06 2.29338126E-10-1.38870953E-14 2 -1.56076868E+04-1.69517476E+01 2.51402576E+00 2.51578997E-02-2.84529412E-05 3 1.51227888E-08-2.84923874E-12-1.40640395E+04 1.48973098E+01-1.24191323E+04 4 CCl3OH T12/01C 1.CL 3.O 1.H 1.G 200.000 6000.000 1000. 1 1.15617652E+01 3.40353310E-03-1.20404095E-06 1.92737569E-10-1.14815680E-14 2 -3.71195773E+04-2.87400802E+01 1.93683294E+00 4.74652448E-02-8.26081967E-05 3 7.00496001E-08-2.29009678E-11-3.52771007E+04 1.68237134E+01-3.31921713E+04 4 CHD2NO2 T04/98C 1D 2H 1O 2G 200.000 6000.000 1000. N 1 1 8.08961148E+00 9.83765066E-03-3.67240992E-06 6.08123340E-10-3.70523025E-14 2 -1.05585014E+04-1.58799705E+01 2.86575841E+00 9.70884039E-03 2.98575468E-05 3 -4.74818909E-08 1.98756686E-11-8.40693607E+03 1.46207846E+01-6.94164250E+03 4 CHD3 Methane-D3 T12/09C 1.D 3.H 1. 0.G 200.000 6000.000 1000. 1 3.80731269E+00 8.48602725E-03-3.11980060E-06 5.11290188E-10-3.09237038E-14 2 -1.21562844E+04 1.04385155E-01 4.46025213E+00-9.77643136E-03 5.01596486E-05 3 -5.56428925E-08 2.04533290E-11-1.14961158E+04 8.13771051E-01-1.02579707E+04 4 CHF T 7/11C 1.H 1.F 1. 0.G 200.000 6000.000 1000. 1 2.09415280E+00 5.34934017E-03-1.69762943E-06 2.19446141E-10-1.00205977E-14 2 1.72042147E+04 1.37860960E+01 4.42272584E+00-5.60196198E-03 2.21848969E-05 3 -2.39634368E-08 8.91306513E-12 1.66515542E+04 2.54111183E+00 1.78740539E+04 4 CHF+ T 8/11C 1.H 1.F 1.E -1.G 298.150 6000.000 1000. 1 3.60941019E+00 3.02564521E-03-1.08828709E-06 1.75769368E-10-1.05233591E-14 2 1.33812461E+05 5.63088458E+00 4.00235486E+00-1.94987556E-03 1.13294647E-05 3 -1.16015009E-08 3.93157124E-12 1.33923925E+05 4.62339694E+00 1.35109586E+05 4 CHF- T 8/11C 1.H 1.F 1.E 1.G 298.150 6000.000 1000. 1 4.38311126E+00 2.46517960E-03-9.17788107E-07 1.51655356E-10-9.22430617E-15 2 9.29780117E+03 1.95099764E+00 3.27355365E+00 4.09184925E-03-8.24949778E-08 3 -2.21231914E-09 1.00234503E-12 9.70427267E+03 8.10633303E+00 1.08575250E+04 4 HFCO T07/11C 1.O 1.F 1.H 1.G 200.000 6000.000 1000. 1 4.78813214E+00 4.76650220E-03-1.74367126E-06 2.84956025E-10-1.72050907E-14 2 -4.79424476E+04 3.51967468E-01 3.74246307E+00-1.31011108E-03 2.46792673E-05 3 -3.12953787E-08 1.22624735E-11-4.72269701E+04 7.89719615E+00-4.60074015E+04 4 HFCO+ T12/11C 1.H 1.F 1.O 1.G 298.150 6000.000 1000. 1 5.18669681E+00 4.44953246E-03-1.63887148E-06 2.69042804E-10-1.62950872E-14 2 9.64780565E+04-1.01182001E+00 3.04293200E+00 5.44395902E-03 7.60914680E-06 3 -1.32443542E-08 5.39842185E-12 9.73373411E+04 1.13291334E+01 9.85301599E+04 4 CHF2 g 6/88C 1.H 1.F 2. 0.G 200.000 6000.000 1000. 1 5.52321120E+00 4.21970092E-03-1.58435294E-06 2.63969157E-10-1.61337618E-14 2 -3.08945160E+04-2.40335469E+00 4.12220872E+00-2.33706659E-03 2.99282606E-05 3 -3.88422961E-08 1.55352879E-11-3.00530523E+04 7.22245467E+00-2.87329019E+04 4 CHF3 FLUOROFORM T 9/99C 1H 1F 3 0G 200.000 6000.000 1000. 1 7.24609031E+00 5.42386441E-03-2.02314394E-06 3.34946402E-10-2.04067524E-14 2 -8.63258026E+04-1.28982398E+01 2.73539203E+00 8.72478957E-03 1.74821510E-05 3 -3.21504750E-08 1.41694928E-11-8.46839564E+04 1.24879863E+01-8.33830015E+04 4 CHI2 T 8/08C 1.I 2.H 1. 0.G 200.000 6000.000 1000. 1 7.24049345E+00 2.38505456E-03-8.40506702E-07 1.33930884E-10-7.94456720E-15 2 3.25280161E+04-7.00140783E+00 3.63066243E+00 1.78147927E-02-2.70215290E-05 3 2.06195866E-08-6.13248512E-12 3.32534797E+04 1.02977777E+01 3.49268929E+04 4 CHI3 IODOFORM g 8/99C 1.H 1.I 3. 0.G 200.000 6000.000 1000. 1 9.68729360E+00 2.99956270E-03-1.09071270E-06 1.77574920E-10-1.06948694E-14 2 2.20877279E+04-1.38894326E+01 4.17736834E+00 2.47739875E-02-3.54747700E-05 3 2.54962645E-08-7.20982666E-12 2.32819472E+04 1.29496063E+01 2.53621200E+04 4 HCN ATcT/AH 1.C 1.N 1. 0.G 200.000 6000.000 1000. 1 3.80231648E+00 3.14630087E-03-1.06315727E-06 1.66185438E-10-9.79891962E-15 2 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02-1.33514567E-05 3 1.00920479E-08-3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 4 HCN+ T 1/09H 1.C 1.N 1.E -1.G 298.150 6000.000 1000. 1 4.13577638E+00 2.94474134E-03-1.04591791E-06 1.67502791E-10-9.96950834E-15 2 1.72797154E+05 6.44490002E-01 2.51835189E+00 9.71916113E-03-1.31496816E-05 3 1.04678261E-08-3.36352449E-12 1.73157586E+05 8.49967219E+00 1.74243341E+05 4 HNC ATcT/AH 1.N 1.C 1. 0.G 200.000 6000.000 1000. 1 4.22248262E+00 2.59458082E-03-8.58480324E-07 1.30744940E-10-7.50339813E-15 2 2.17156730E+04-7.79706410E-02 2.30186822E+00 1.54157449E-02-3.13261898E-05 3 3.08816218E-08-1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 4 HNC+ T 8/11H 1.C 1.N 1.E -1.G 298.150 6000.000 1000. 1 3.93132592E+00 3.00004983E-03-1.05427517E-06 1.71276981E-10-1.02687790E-14 2 1.62143484E+05 1.82205969E+00 2.37074778E+00 1.21573841E-02-2.07847200E-05 3 1.85209822E-08-6.22628537E-12 1.62357987E+05 8.74747544E+00 1.63455213E+05 4 HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000. 1 5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2 -1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3 8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01-1.42642740E+04 4 HNCO+ T 8/11H 1.N 1.C 1.O 1.G 298.150 6000.000 1000. 1 5.65469913E+00 3.77334301E-03-1.33505866E-06 2.13399649E-10-1.26889327E-14 2 1.19036524E+05-5.54349887E+00 2.40274777E+00 1.62285261E-02-2.10719365E-05 3 1.52035778E-08-4.46922098E-12 1.19783605E+05 1.04508480E+01 1.21063057E+05 4 HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000. 1 5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2 -3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3 5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00-1.85890558E+03 4 HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000. 1 5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2 1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3 3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 4 HCNO+ Fulminic catT 8/11H 1.C 1.N 1.O 1.G 298.150 6000.000 1000. 1 6.14295713E+00 3.84728759E-03-1.37586608E-06 2.21483345E-10-1.32338604E-14 2 1.44395822E+05-8.65783464E+00 1.11129690E+00 2.57273378E-02-3.99372122E-05 3 3.18403190E-08-9.91911342E-12 1.45417706E+05 1.54371237E+01 1.46597935E+05 4 HONC A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000. 1 5.40214604E+00 3.88924878E-03-1.35173730E-06 2.13424929E-10-1.25801686E-14 2 2.62745253E+04-2.27016401E+00 4.32473877E+00 6.65109255E-03-4.35816707E-06 3 2.13098554E-09-6.08147518E-13 2.66128773E+04 3.42337782E+00 2.81633382E+04 4 HNCN Cyanamide T03/10C 1.H 1.N 2. 0.G 200.000 6000.000 1000. 1 5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2 3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3 2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 3.79863165E+04 4 CHN2 cyc(-CH-N=N-)T01/07C 1.H 1.N 2. 0.G 200.000 6000.000 1000. 1 5.38923421E+00 4.20924717E-03-1.53877751E-06 2.51413968E-10-1.51792296E-14 2 6.47680989E+04-3.56248781E+00 3.41465363E+00 8.79196565E-04 2.34731979E-05 3 -3.32568950E-08 1.37857856E-11 6.56872640E+04 8.62068966E+00 6.68925914E+04 4 CH(NO2)3 T09/10C 1.H 1.N 3.O 6.G 200.000 6000.000 1000. 1 1.96787139E+01 9.79219740E-03-3.98953951E-06 6.90038166E-10-4.30974919E-14 2 -9.12955603E+03-6.53723290E+01 1.67089444E+00 6.80306524E-02-7.78811825E-05 3 4.43795318E-08-1.00715836E-11-4.52709254E+03 2.56726048E+01-1.61029333E+03 4 CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 1000. 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 CHO+ ATcT/AH 1.C 1.O 1.E -1.G 298.150 6000.000 1000. 1 3.60741725E+00 3.39655575E-03-1.20330954E-06 1.92326752E-10-1.14294843E-14 2 9.89901570E+04 2.55193114E+00 2.09628893E+00 9.63027792E-03-1.21901677E-05 3 9.41014765E-09-2.96498603E-12 9.93329664E+04 9.91592486E+00 1.00295507E+05 4 HCO- Formyl anion T 5/09H 1.C 1.O 1.E 1.G 298.150 6000.000 1000. 1 4.56795536E+00 2.41316049E-03-9.27187790E-07 1.56351692E-10-9.64233610E-15 2 -9.92061208E+02-5.28638356E-01 3.83642528E+00-1.95138411E-03 1.64322414E-05 3 -1.90587266E-08 6.94208137E-12-4.51310417E+02 4.87651754E+00 7.16578608E+02 4 COH IU5/03C 1.H 1.O 1. 0.G 200.000 6000.000 1000. 1 4.23892214E+00 1.96576170E-03-3.82075171E-07 4.80137647E-11-3.11176347E-15 2 2.47261645E+04 1.99698242E+00 4.36380907E+00-5.35204137E-03 2.31954508E-05 3 -2.66109040E-08 1.02711962E-11 2.50108717E+04 2.98106307E+00 2.62312512E+04 4 COOH ATcT/AC 1.O 2.H 1. 0.G 200.000 6000.000 1000. 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 HOCO+ radical c T10/11H 1.C 1.O 2.E -1.G 298.150 6000.000 1000. 1 5.13247698E+00 4.15983458E-03-1.45507370E-06 2.30691846E-10-1.36358199E-14 2 7.07963276E+04-1.91634929E+00 2.22231714E+00 1.51445649E-02-1.83929502E-05 3 1.26278557E-08-3.54749364E-12 7.14675617E+04 1.24216071E+01 7.26640536E+04 4 HCOO Formyloxy T 7/11C 1.H 1.O 2. 0.G 200.000 6000.000 1000. 1 4.14879557E+00 5.58144141E-03-1.99182194E-06 3.15300327E-10-1.85171887E-14 2 -1.66896104E+04 5.08764733E+00 4.76686225E+00-4.65307002E-03 2.66314064E-05 3 -2.95373687E-08 1.08273683E-11-1.64375073E+04 3.98050950E+00-1.50410547E+04 4 CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 1 4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2 -5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3 -2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00-5.67742417E+04 4 HC(OO) cyclo rad T 9/11H 1.C 1.O 2. 0.G 200.000 6000.000 1000. 1 5.25882706E+00 4.36477293E-03-1.60399360E-06 2.62960973E-10-1.59131574E-14 2 2.34793706E+04-2.49085973E+00 3.77830394E+00-2.21086037E-03 3.02755968E-05 3 -3.92650456E-08 1.56886594E-11 2.43622674E+04 7.62192880E+00 2.55877977E+04 4 HCO3- gas T 1/12C 1.O 3.H 1.E 1.G 298.150 6000.000 1000. 1 7.36645507E+00 5.00158276E-03-1.80067797E-06 2.91606176E-10-1.75097599E-14 2 -9.15702268E+04-1.23983776E+01 6.36697228E-01 2.65848228E-02-2.84827025E-05 3 1.53637834E-08-3.26114474E-12-8.98573981E+04 2.16337645E+01-8.87087754E+04 4 HCS Radical T03/10C 1.H 1.S 1. 0.G 200.000 6000.000 1000. 1 4.24664932E+00 2.35823084E-03-8.25468697E-07 1.30882236E-10-7.73500263E-15 2 3.24994581E+04 3.27483332E+00 3.79164958E+00-4.94798913E-04 1.27553978E-05 3 -1.73549729E-08 7.20528315E-12 3.27828773E+04 6.50582055E+00 3.39731635E+04 4 CH2 SINGLET IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4 CH2 TRIPLET IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70502772E+04 4 CH2 EQUILIBRIUM IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 1 3.11049513E+00 3.73779517E-03-1.37371977E-06 2.23054839E-10-1.33567178E-14 2 4.59715953E+04 4.62796405E+00 3.84261832E+00-7.36676871E-06 6.16970693E-06 3 -6.96689962E-09 2.64620979E-12 4.58631528E+04 1.27584470E+00 4.70502772E+04 4 CH2+ cation T06/09C 1.H 2.E -1. 0.G 298.150 6000.000 1000. 1 3.13582796E+00 3.01497967E-03-9.81603392E-07 1.47279277E-10-8.34384972E-15 2 1.67369024E+05 4.49066741E+00 3.23156672E+00 4.99864412E-03-7.43125499E-06 3 6.75315900E-09-2.24397519E-12 1.67226993E+05 3.42743675E+00 1.68359290E+05 4 CH2- anion T06/09C 1.H 2.E 1. 0.G 298.150 6000.000 1000. 1 2.88847744E+00 3.70455629E-03-1.33931284E-06 2.16933670E-10-1.30100424E-14 2 3.77269574E+04 6.04222834E+00 4.44327921E+00-4.10771310E-03 1.18189685E-05 3 -9.07361968E-09 2.37672959E-12 3.75368870E+04-9.65416881E-01 3.87666862E+04 4 CH2ClBr T12/08C 1.H 2.CL 1.BR 1.G 200.000 6000.000 1000. 1 6.45766631E+00 5.81973597E-03-2.09076716E-06 3.37548946E-10-2.02083169E-14 2 -7.75335522E+03-4.65061231E+00 3.06179014E+00 1.04875513E-02 6.19810183E-06 3 -1.78894783E-08 8.64601075E-12-6.63083008E+03 1.39041403E+01-5.22832975E+03 4 CH2BrF T 6/11C 1.H 2.F 1.BR 1.G 200.000 6000.000 1000. 1 5.95777707E+00 6.32499431E-03-2.28672921E-06 3.70769207E-10-2.22636839E-14 2 -2.79869028E+04-3.41283857E+00 3.57972287E+00 3.57449131E-03 2.30359537E-05 3 -3.39966418E-08 1.41510216E-11-2.69172958E+04 1.10158218E+01-2.55481081E+04 4 CH2BrI T 8/08C 1.H 2.BR 1.I 1.G 200.000 6000.000 1000. 1 6.91535274E+00 5.38191682E-03-1.92599826E-06 3.10115721E-10-1.85305961E-14 2 4.22573134E+03-4.63920763E+00 2.95308378E+00 1.49985954E-02-6.07332891E-06 3 -5.35165613E-09 4.13616225E-12 5.34660894E+03 1.60367475E+01 6.83143084E+03 4 CH2Br2 T 6/11C 1.H 2.BR 2. 0.G 200.000 6000.000 1000. 1 6.73007714E+00 5.54767619E-03-1.98600141E-06 3.19869628E-10-1.91178669E-14 2 -2.20551217E+03-5.41565857E+00 3.02310767E+00 1.25120467E-02 1.10912051E-06 3 -1.30810290E-08 7.02925787E-12-1.07188573E+03 1.43841202E+01 3.72842176E+02 4 CH2CL g12/99C 1.H 2.CL 1. 0.G 200.000 6000.000 1000. 1 4.58143318E+00 4.70002394E-03-1.65867811E-06 2.64426164E-10-1.56861143E-14 2 1.26224801E+04 1.40525938E+00 3.52075492E+00 4.99532931E-03 4.40178197E-06 3 -9.08417002E-09 4.03782288E-12 1.30417996E+04 7.50945133E+00 1.43363830E+04 4 CH2CLF GC-31 T12/08C 1.H 2.F 1.CL 1.G 200.000 6000.000 1000. 1 5.72901958E+00 6.55434234E-03-2.37533364E-06 3.85757886E-10-2.31898849E-14 2 -3.39820173E+04-3.65473412E+00 3.61772664E+00 1.12919221E-03 2.99707793E-05 3 -4.12417501E-08 1.67946483E-11-3.28968776E+04 9.85303098E+00-3.15768458E+04 4 CH2CL2 tpis91C 1.H 2.CL 2. 0.G 200.000 6000.000 1000. 1 6.29318149E+00 5.98773270E-03-2.15635738E-06 3.48717095E-10-2.09014331E-14 2 -1.39806830E+04-5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 3 -2.46845519E-08 1.11752358E-11-1.28332020E+04 1.20563837E+01-1.14733400E+04 4 CH2DNO2 T04/98C 1H 2D 1O 2G 200.000 6000.000 1000. N 1 1 7.42983565E+00 1.02242244E-02-3.76339564E-06 6.17531100E-10-3.73902847E-14 2 -9.68557204E+03-1.23529524E+01 3.23582229E+00 6.54117396E-03 3.47848512E-05 3 -5.08832580E-08 2.07922157E-11-7.79017302E+03 1.29867207E+01-6.31809439E+03 4 CH2D2 Methane-D2 T12/09C 1.D 2.H 2. 0.G 200.000 6000.000 1000. 1 3.16426364E+00 8.87534559E-03-3.21571681E-06 5.21928003E-10-3.13556049E-14 2 -1.14775557E+04 3.75555603E+00 4.79300813E+00-1.20475436E-02 5.23305287E-05 3 -5.59331976E-08 2.01716692E-11-1.10870943E+04-5.78026859E-01-9.83220899E+03 4 CH2F T 8/09C 1.H 2.F 1. 0.G 200.000 6000.000 1000. 1 4.11283513E+00 5.00104452E-03-1.74095833E-06 2.75007611E-10-1.62099637E-14 2 -5.46297728E+03 2.38852694E+00 3.78123930E+00-4.49840351E-04 1.88358140E-05 3 -2.40702692E-08 9.53477519E-12-5.08874096E+03 5.56895443E+00-3.85801124E+03 4 CH2F2 FC-32 T 9/99C 1H 2F 2 0G 200.000 6000.000 1000. 1 5.06948195E+00 7.23193135E-03-2.64021025E-06 4.30854708E-10-2.59873096E-14 2 -5.67270077E+04-2.34590394E+00 4.25023157E+00-6.84861262E-03 4.85583334E-05 3 -5.83442752E-08 2.24503933E-11-5.57351602E+04 5.76716418E+00-5.44480432E+04 4 CH2N H2C=N* T 11/1C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 3.80315578E+00 5.47197362E-03-1.95314875E-06 3.13362403E-10-1.86249384E-14 2 2.71302747E+04 3.31759436E+00 3.97799555E+00-3.43275801E-03 2.59134260E-05 3 -3.04692171E-08 1.16272717E-11 2.74854081E+04 4.43067396E+00 2.86930920E+04 4 CH2N H*C=NH TransT11/11C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 2 3.11540211E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 3 -3.57482411E-08 1.40303911E-11 3.15789298E+04 5.06388721E+00 3.27848544E+04 4 CH2N H*C=NH cis T11/11C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2 3.33371750E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3 -3.11573911E-08 1.25791822E-11 3.38192680E+04 6.21247271E+00 3.50122858E+04 4 CH2N- H*C=NH transT11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 1000. 1 3.60642740E+00 5.90279117E-03-2.17071074E-06 3.55850388E-10-2.15277656E-14 2 2.59413497E+04 4.15033067E+00 4.27444497E+00-6.74634766E-03 3.15082041E-05 3 -3.25062254E-08 1.11427545E-11 2.63542591E+04 3.50846491E+00 2.75482259E+04 4 CH2N- H*C=NH cis T11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 1000. 1 3.83331184E+00 5.77826173E-03-2.14455015E-06 3.53675088E-10-2.14841073E-14 2 2.76825651E+04 2.84729846E+00 4.15517614E+00-5.99363803E-03 3.07499427E-05 3 -3.22131317E-08 1.11008653E-11 2.81990516E+04 4.02360690E+00 2.93847743E+04 4 CNH2 triradical T 2/12C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 3.84864434E+00 5.16805314E-03-1.78559506E-06 2.80594283E-10-1.64782160E-14 2 4.28421670E+04 3.24370896E+00 3.77101912E+00-8.48552839E-04 1.88163431E-05 3 -2.33773838E-08 9.13379300E-12 4.31452228E+04 5.09398679E+00 4.43561918E+04 4 CNH2+ triradical T 2/12C 1.H 2.N 1.E -1.G 298.150 6000.000 1000. 1 4.03158493E+00 4.96997762E-03-1.70583072E-06 2.66761661E-10-1.56095261E-14 2 1.39429573E+05 1.75591587E+00 2.76505479E+00 8.85593341E-03-6.51034830E-06 3 3.08974201E-09-6.53497951E-13 1.39776463E+05 8.23957779E+00 1.40942762E+05 4 H2NC=O H2N-C*=O T09/09C 1.H 2.N 1.O 1.G 200.000 6000.000 1000. 1 5.69169331E+00 6.08717989E-03-2.09433522E-06 3.28448737E-10-1.92703890E-14 2 -3.81028606E+03-3.22710215E+00 3.53640094E+00 9.73407134E-03-3.87292847E-07 3 -5.90128176E-09 3.01181866E-12-3.09623872E+03 8.47952204E+00-1.62287375E+03 4 CH2NO H2C=N-O* T06/08C 1.H 2.N 1.O 1.G 200.000 6000.000 1000. 1 5.41478025E+00 6.68230119E-03-2.38625695E-06 3.83764001E-10-2.29149657E-14 2 1.63459530E+04-3.03719498E+00 3.00389272E+00 6.88209471E-03 1.26563213E-05 3 -2.17579528E-08 9.28731765E-12 1.73161337E+04 1.09485576E+01 1.85908365E+04 4 H2CNO H2C*N=O T 9/96H 2C 1N 1O 1G 200.000 6000.000 1000. 1 0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 2 0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 3 -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 4 *CH2NO2 RADICAL T08/07C 1.H 2.N 1.O 2.G 200.000 6000.000 1000. 1 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 4 *CH2ONO2 RADICAL T05/98C 1H 2O 3N 1G 200.000 6000.000 1000. 1 1.03913885E+01 7.66103917E-03-3.02728077E-06 5.16124915E-10-3.19767406E-14 2 7.78486241E+03-2.54151556E+01 2.98654023E+00 2.47990510E-02-1.17175684E-05 3 -5.36820166E-09 4.80947389E-12 1.00202588E+04 1.36939353E+01 1.19010741E+04 4 CH2N2 H2N-CN T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 1 5.34124145E+00 6.32802737E-03-2.16284916E-06 3.37451271E-10-1.97200875E-14 2 1.41454993E+04-3.51782382E+00 2.52225919E+00 1.63678174E-02-1.69372544E-05 3 1.08500416E-08-2.97871291E-12 1.48330393E+04 1.05379798E+01 1.61829448E+04 4 CH2N2 Carbodiimi T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 1 5.94595507E+00 5.80760348E-03-1.98052324E-06 3.08559845E-10-1.80145882E-14 2 1.53455062E+04-7.36412676E+00 1.75129693E+00 1.85798568E-02-1.40651038E-05 3 2.15778951E-09 1.63974112E-12 1.63883727E+04 1.38507333E+01 1.76171123E+04 4 CH2N2 H2C=N=N T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 1 5.48509574E+00 6.47548090E-03-2.27700420E-06 3.62251938E-10-2.14627058E-14 2 3.01582071E+04-4.44806421E+00 2.70017481E+00 1.53945741E-02-1.42688481E-05 3 8.44885976E-09-2.25039897E-12 3.09049980E+04 9.72801485E+00 3.22838652E+04 4 H2CN2 cy(-CH2N=N-)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 1 4.94940376E+00 7.16065133E-03-2.57368274E-06 4.15744420E-10-2.49024289E-14 2 3.57035482E+04-2.67320066E+00 4.01289485E+00-7.29541097E-03 5.24659402E-05 3 -6.47584660E-08 2.55022563E-11 3.67096681E+04 6.07517169E+00 3.79294530E+04 4 CH2N2 cy(-CH=N-NH)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 1 5.40396178E+00 6.65046537E-03-2.36583723E-06 3.79549499E-10-2.26261233E-14 2 4.55934055E+04-3.95349763E+00 3.17248184E+00 2.53366513E-03 2.71935843E-05 3 -3.91007449E-08 1.62465269E-11 4.66463880E+04 9.89091905E+00 4.78755304E+04 4 CH2N2O H2C=N-N=O T05/08C 1.H 2.N 2.O 1.G 200.000 6000.000 1000. 1 7.26219058E+00 7.87392036E-03-2.85369387E-06 4.63521351E-10-2.78697611E-14 2 2.46514960E+04-1.15595875E+01 3.48959387E+00 1.25272213E-02 5.44139206E-06 3 -1.61063900E-08 7.36625142E-12 2.59960672E+04 9.37451693E+00 2.76130081E+04 4 CH2N2O2 H2C=NNO2 T05/08C 1.H 2.N 2.O 2.G 200.000 6000.000 1000. 1 8.91359474E+00 8.71158949E-03-3.16850397E-06 5.13059320E-10-3.07670231E-14 2 1.19226842E+04-1.93936974E+01 2.31411616E+00 2.47487933E-02-1.36860129E-05 3 -1.21679010E-09 2.77886609E-12 1.38799329E+04 1.52896444E+01 1.55478853E+04 4 CH2(NO2)2 T08/07C 1.H 2.N 2.O 4.G 200.000 6000.000 1000. 1 1.16649514E+01 1.15955846E-02-4.46186052E-06 7.49036190E-10-4.59541689E-14 2 -1.13025402E+04-2.91989201E+01 3.04650231E+00 2.19715390E-02 1.65597242E-05 3 -4.04246119E-08 1.83486038E-11-8.26476282E+03 1.85743799E+01-6.30480161E+03 4 HCHO Formaldehy T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 1000. 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 CH2O+ Fornald catiT 1/11H 2.C 1.O 1.E -1.G 298.150 6000.000 1000. 1 4.02961705E+00 5.47599601E-03-2.00459424E-06 3.27569731E-10-1.97713409E-14 2 1.12390906E+05 2.08261431E+00 2.99007806E+00 4.05956771E-03 7.18536476E-06 3 -1.01673710E-08 3.74117765E-12 1.12946885E+05 8.64302033E+00 1.14063968E+05 4 CH2O CH**-OH T 9/09C 1.H 2.O 1. 0.G 200.000 6000.000 1000. 1 3.65237205E+00 5.55807060E-03-1.97617181E-06 3.16823378E-10-1.88747598E-14 2 1.35536156E+04 4.22140840E+00 4.65733258E+00-9.53742306E-03 4.04679152E-05 3 -4.45317569E-08 1.64761516E-11 1.38615127E+04 1.97860732E+00 1.51034947E+04 4 CH2O+ CH**-OH T 9/11C 1.H 2.O 1.E -1.G 298.150 6000.000 1000. 1 3.82909783E+00 5.24488587E-03-1.82687120E-06 2.88720175E-10-1.70250105E-14 2 1.15708733E+05 3.91707661E+00 2.84892974E+00 4.72869229E-03 5.63743092E-06 3 -9.60903125E-09 3.91278596E-12 1.16147373E+05 9.78867815E+00 1.17239621E+05 4 CH2O- CH**-OH T 9/11C 1.H 2.O 1.E 1.G 298.150 6000.000 1000. 1 4.93453397E+00 4.24074712E-03-1.46427986E-06 2.30211317E-10-1.35306377E-14 2 1.49148011E+04-1.24307584E+00 2.27117669E+00 1.30583063E-02-1.29358905E-05 3 7.14577733E-09-1.61168792E-12 1.55839889E+04 1.21673412E+01 1.67406137E+04 4 HCOOH FORMIC ACID L 8/88H 2C 1O 2 0G 200.000 6000.000 1000. 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 CH2O2- CH2OO- T09/11C 1.H 2.O 2.E 1.G 298.150 6000.000 1000. 1 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784235E-14 2 2.98725709E+03-3.01670531E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3 -2.64885198E-08 1.00444135E-11 4.27953538E+03 1.33288373E+01 5.41583328E+03 4 CH2O2 cycCH2(OO) T09/11C 1.H 2.O 2. 0.G 200.000 6000.000 1000. 1 5.15080120E+00 7.05003050E-03-2.54982270E-06 4.13598805E-10-2.48447496E-14 2 -2.11698809E+03-3.49763650E+00 4.05559306E+00-7.77777371E-03 5.48168410E-05 3 -6.77567847E-08 2.67018874E-11-1.03284963E+03 6.25404383E+00 1.93637388E+02 4 CH2O2+ CH2(OO)+ T10/11C 1.H 2.O 2.E -1.G 298.150 6000.000 1000. 1 5.31078967E+00 6.81457324E-03-2.44414471E-06 3.94316061E-10-2.35995201E-14 2 1.23961580E+05-3.56343183E+00 1.72344219E+00 1.04777233E-02 8.10877642E-06 3 -1.82554957E-08 7.99748847E-12 1.25257948E+05 1.64888079E+01 1.26276834E+05 4 CH2O2- CH2(OO)- T10/11C 1.H 2.O 2.E 1.G 298.150 6000.000 1000. 1 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784236E-14 2 -2.45729960E+04-3.70985247E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3 -2.64885197E-08 1.00444135E-11-2.32807177E+04 1.26356901E+01-2.21444198E+04 4 CH2=S T11/08C 1.H 2.S 1. 0.G 200.000 6000.000 1000. 1 4.19801901E+00 5.14114256E-03-1.90400104E-06 3.33562196E-10-2.14380834E-14 2 1.21202116E+04 1.89538934E+00 3.98890625E+00-4.48093468E-03 3.23152583E-05 3 -3.98564197E-08 1.57804745E-11 1.26210562E+04 5.29851918E+00 1.38253747E+04 4 CH3 IU0702C 1.H 3. 0. 0.G 200.000 6000.000 1000. 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH3+ A12/04C 1.H 3.E -1. 0.G 200.000 6000.000 1000. 1 2.41723886E+00 6.40287629E-03-2.21301978E-06 3.46738910E-10-2.02364572E-14 2 1.31474291E+05 6.78764161E+00 4.73043702E+00-8.66259820E-03 3.12269215E-05 3 -3.13568798E-08 1.09957173E-11 1.31269897E+05-3.03197684E+00 1.32514363E+05 4 CH3- anion T08/11C 1.H 3.E 1. 0.G 298.150 6000.000 1000. 1 2.47040861E+00 6.73072853E-03-2.42167068E-06 3.91043063E-10-2.34034588E-14 2 1.54948150E+04 7.08858593E+00 4.35455260E+00-5.41267010E-03 2.17108901E-05 3 -1.94567085E-08 5.95104197E-12 1.54052322E+04-7.27195578E-01 1.66191393E+04 4 CH3Br T09/04C 1.BR 1.H 3. 0.G 200.000 6000.000 1000. 1 4.14293955E+00 7.61096796E-03-2.67015354E-06 4.24035809E-10-2.50883825E-14 2 -6.20545949E+03 3.21432559E+00 3.61367184E+00-8.86540422E-04 2.94669395E-05 3 -3.76504049E-08 1.49390354E-11-5.61401651E+03 8.24978857E+00-4.38301716E+03 4 CH3Br+ cation T 7/11C 1.H 3.BR 1.E -1.G 298.150 6000.000 1000. 1 4.91772791E+00 6.90661135E-03-2.41281453E-06 3.81969763E-10-2.25466016E-14 2 1.16803444E+05-2.95628650E-01 2.40231443E+00 1.44781492E-02-1.11524051E-05 3 4.83293173E-09-7.90042393E-13 1.17487044E+05 1.25867095E+01 1.18757449E+05 4 CH3CL tpis91C 1.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 3.97883949E+00 7.91729094E-03-2.81713927E-06 4.51715634E-10-2.69086155E-14 2 -1.16761879E+04 2.58272676E+00 3.96611858E+00-5.05692958E-03 4.02006413E-05 3 -4.82781901E-08 1.86721580E-11-1.10729538E+04 5.70446517E+00-9.84664159E+03 4 CH3OD Methanol d1 T06/02C 1.H 3.O 1.D 1.G 200.000 6000.000 1000. 1 3.76904744E+00 1.04379143E-02-3.74701222E-06 6.04357037E-10-3.61480018E-14 2 -2.66333524E+04 3.94139691E+00 5.23836494E+00-1.25811165E-02 6.09285288E-05 3 -6.76337252E-08 2.50761065E-11-2.61145985E+04 9.40935211E-01-2.46954899E+04 4 CH3F FC-41 -236 T05/11C 1.H 3.F 1. 0.G 200.000 6000.000 1000. 1 3.31348457E+00 8.59183430E-03-3.07886159E-06 4.96069542E-10-2.96514660E-14 2 -3.01369622E+04 4.75257452E+00 5.03514272E+00-1.46119198E-02 6.06479225E-05 3 -6.60649862E-08 2.42867162E-11-2.97220142E+04 3.08070101E-01-2.84535108E+04 4 CH3F+ cation T06/11C 1.H 3.F 1.E -1.G 298.150 6000.000 1000. 1 4.68629381E+00 7.55132178E-03-2.74919881E-06 4.47772650E-10-2.69700166E-14 2 1.15684273E+05-2.07477257E+00 2.13923154E+00 8.93542830E-03 6.91275315E-06 3 -1.36306507E-08 5.55245711E-12 1.16722351E+05 1.26025787E+01 1.17794073E+05 4 CH3Hg T04/04C 1.H 3.HG 1. 0.G 200.000 6000.000 1000. 1 4.65149496E+00 7.06884557E-03-2.45450648E-06 3.86970344E-10-2.27759227E-14 2 2.07368599E+04 2.31971273E+00 3.28241059E+00 5.11441711E-03 1.41087840E-05 3 -2.24934858E-08 9.61790250E-12 2.13540400E+04 1.06664448E+01 2.26447500E+04 4 CH3I g 8/99C 1.H 3.I 1. 0.G 200.000 6000.000 1000. 1 4.44377329E+00 7.45523940E-03-2.63962017E-06 4.21796322E-10-2.50645631E-14 2 -1.90140790E+02 2.47913765E+00 3.27037586E+00 3.04938761E-03 2.00286679E-05 3 -2.82751858E-08 1.15828787E-11 4.82743383E+02 1.03200626E+01 1.71988488E+03 4 CH3I+ cation T 8/11C 1.H 3.I 1.E -1.G 298.150 6000.000 1000. 1 4.53693934E+00 7.37009687E-03-2.60841595E-06 4.16687907E-10-2.47556025E-14 2 1.10585531E+05 2.78617983E+00 2.14010775E+00 1.24102018E-02-4.42959276E-06 3 -2.00362076E-09 1.57345656E-12 1.11354804E+05 1.56206059E+01 1.12502120E+05 4 CH3N (H2C=NH) T 8/11C 1.H 3.N 1. 0.G 200.000 6000.000 1000. 1 3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14 2 8.97134621E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05 3 -6.34985251E-08 2.37023330E-11 9.41385818E+03 1.10277996E+00 1.06682174E+04 4 CH2NH+ MethaneIm T 9/11C 1.H 3.N 1.E -1.G 298.150 6000.000 1000. 1 4.47757194E+00 7.19601601E-03-2.49463715E-06 3.92917639E-10-2.31118688E-14 2 1.25045056E+05 3.02434707E-01 1.83562266E+00 1.50811303E-02-1.13940934E-05 3 4.72489489E-09-6.98797866E-13 1.25763076E+05 1.38419167E+01 1.26889017E+05 4 CH3N Rad Triplet T09/02C 1.H 3.N 1. 0.G 200.000 6000.000 1000. 1 3.87089545E+00 8.06655623E-03-2.88308619E-06 4.63684328E-10-2.76798680E-14 2 3.66638224E+04 2.20205412E+00 4.12709842E+00-6.90751866E-03 4.47642885E-05 3 -5.27068881E-08 2.02133898E-11 3.72566278E+04 4.24591096E+00 3.84809784E+04 4 CHNH2+ cation T 2/12C 1.H 3.N 1.E -1.G 298.150 6000.000 1000. 1 3.81827621E+00 7.67777853E-03-2.64424673E-06 4.14613087E-10-2.43107287E-14 2 1.23316871E+05 3.58951892E+00 2.11181871E+00 9.07862513E-03 3.40360875E-06 3 -9.61576611E-09 4.26382389E-12 1.23956921E+05 1.32239614E+01 1.25003157E+05 4 CHNH2- anion H T 2/12C 1.H 3.N 1.E 1.G 298.150 6000.000 1000. 1 1 4.73120323E+00 7.21957823E-03-2.56065505E-06 4.09744908E-10-2.43745879E-14 2 3.93938508E+04-8.34349421E-01 1.82020293E+00 1.53201367E-02-1.11919545E-05 3 4.57191321E-09-7.44801581E-13 4.02352150E+04 1.42819369E+01 4.13686435E+04 4 CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2 6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3 -5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03 4 CH3NO O=CH-NH2 T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 4.93694660E+00 9.60834089E-03-3.32934933E-06 5.16597902E-10-2.99203362E-14 2 -2.50910273E+04-2.00078185E+00 3.17952470E+00 1.94589990E-03 3.43329627E-05 3 -4.64825836E-08 1.87268120E-11-2.40580400E+04 9.94755425E+00-2.28032632E+04 4 CH3NO CH2=N-OH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 5.40780793E+00 9.29481848E-03-3.23170571E-06 5.03361535E-10-2.92822227E-14 2 -2.50712094E+02-4.08209598E+00 3.28750104E+00 7.43413036E-06 4.28079351E-05 3 -5.73648353E-08 2.32069650E-11 9.86539786E+02 1.03123662E+01 2.24283668E+03 4 CH3NO HO-CH=NH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 4.88682876E+00 9.57061414E-03-3.29000688E-06 5.08597496E-10-2.94287376E-14 2 -1.69618244E+04-6.76591052E-01 3.91450214E+00-6.51691108E-03 5.74061920E-05 3 -7.10040465E-08 2.78468682E-11-1.58748999E+04 8.64790286E+00-1.46174377E+04 4 CH3NO CH2=NH=O T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 5.02216294E+00 9.50697383E-03-3.29468603E-06 5.17880246E-10-3.05289349E-14 2 5.57607499E+03-2.23025965E+00 3.68464416E+00-4.78609879E-03 5.33378177E-05 3 -6.68448101E-08 2.63302491E-11 6.75114582E+03 8.84984915E+00 7.98856457E+03 4 CH3NO2 T01/00C 1H 3N 1O 2G 200.000 6000.000 1000. 1 6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2 -1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3 -5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03 4 CH3ONO A 5/05C 1.H 3.O 2.N 1.G 200.000 6000.000 1000. 1 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4 CH3ONO2 T05/98C 1H 3N 1O 3G 200.000 6000.000 1000. 1 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4 CH3N2* CH3-N=N T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000. 1 5.03058624E+00 1.01655807E-02-3.80821408E-06 6.28676801E-10-3.81266093E-14 2 2.60782020E+04-1.37768696E+00 3.03556733E+00 7.89116568E-03 1.45352429E-05 3 -2.24777249E-08 8.99425199E-12 2.70660675E+04 1.09501412E+01 2.84101033E+04 4 CH3N2 C*H2-N=NH T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000. 1 5.47076557E+00 9.11107856E-03-3.16313360E-06 4.99187144E-10-2.95473954E-14 2 3.74667047E+04-3.19073080E+00 3.57029082E+00-1.48090274E-03 4.52661907E-05 3 -5.91771671E-08 2.37099386E-11 3.86912534E+04 1.02718494E+01 3.99840866E+04 4 CH3N2 cy(-CH*N=NH-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000. 1 5.79824622E+00 8.80092440E-03-3.10083839E-06 4.94272222E-10-2.93339088E-14 2 5.28073965E+04-7.13284995E+00 3.50921161E+00-5.28961666E-03 6.24243976E-05 3 -8.21226813E-08 3.34419593E-11 5.42599360E+04 9.17832525E+00 5.54761149E+04 4 CH3N2 cy(-CH2N=N*-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000. 1 5.59949415E+00 9.08271346E-03-3.22556425E-06 5.16866720E-10-3.07864028E-14 2 4.34523971E+04-5.46725075E+00 3.70718416E+00-7.26980438E-03 6.66436262E-05 3 -8.56627554E-08 3.45244731E-11 4.48650895E+04 9.11001203E+00 4.60830726E+04 4 CH3N2O3 H2COHN*NO2T05/08C 1.H 3.N 2.O 3.G 200.000 6000.000 1000. 1 1.13243880E+01 1.14430074E-02-4.20915815E-06 6.87754980E-10-4.14592075E-14 2 2.17509602E+02-2.83865692E+01 3.53461364E+00 2.40085676E-02 5.84815889E-06 3 -2.79983722E-08 1.38115652E-11 2.77299182E+03 1.39278536E+01 4.89680137E+03 4 CH3N3 MethylAzyd A11/04C 1.H 3.N 3. 0.G 200.000 6000.000 1000. 1 6.41280183E+00 1.07448898E-02-3.85726225E-06 6.22339742E-10-3.72381596E-14 2 3.29519708E+04-6.94516757E+00 4.37960260E+00 7.61069318E-03 1.69547382E-05 3 -2.46175363E-08 9.55803332E-12 3.40058496E+04 5.84234573E+00 3.57555570E+04 4 CH3O METHOXY RAD IU1/03C 1.H 3.O 1. 0.G 200.000 6000.000 1000. 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 2.53773223E+03 4 CH3O- anion T06/11C 1.H 3.O 1.E 1.G 298.150 6000.000 1000. 1 3.40144981E+00 9.12622559E-03-3.41679463E-06 5.66620296E-10-3.45478234E-14 2 -1.82965919E+04 3.50228678E+00 5.03950779E+00-1.45819690E-02 5.66786485E-05 3 -5.63274226E-08 1.88341886E-11-1.76626034E+04 9.49530742E-02-1.64098666E+04 4 CH2OH RADICAL IU2/03C 1.H 3.O 1. 0.G 200.000 6000.000 1000. 1 5.09312037E+00 5.94758550E-03-2.06496524E-06 3.23006703E-10-1.88125052E-14 2 -4.05813228E+03-1.84690613E+00 4.47832317E+00-1.35069687E-03 2.78483707E-05 3 -3.64867397E-08 1.47906775E-11-3.52476728E+03 3.30911984E+00-2.06867272E+03 4 CH2OH+ ATcT/AC 1.H 3.O 1.E -1.G 298.150 6000.000 1000. 1 3.15788623E+00 8.47226665E-03-2.90024459E-06 4.52234730E-10-2.64240920E-14 2 8.46086423E+04 6.46292180E+00 3.54817212E+00-2.88791348E-03 2.98391223E-05 3 -3.33577513E-08 1.20140893E-11 8.50297180E+04 7.01728608E+00 8.61626241E+04 4 CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 1000. 1 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2 -1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3 -5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4 CH3OO+ cation T08/11C 1.H 3.O 2.E -1.G 298.150 6000.000 1000. 1 5.73344207E+00 9.05951915E-03-3.23725939E-06 5.20739618E-10-3.10951048E-14 2 1.18813031E+05-4.93293680E+00 3.00657976E+00 1.02233566E-02 8.70246364E-06 3 -1.68171720E-08 6.93011831E-12 1.19920302E+05 1.08088623E+01 1.21318033E+05 4 CH3OO- anion T08/11C 1.H 3.O 2.E 1.G 298.150 6000.000 1000. 1 5.64681082E+00 9.39224656E-03-3.41587013E-06 5.55907500E-10-3.34624853E-14 2 -1.53638300E+04-4.73433515E+00 3.22140512E+00 7.87500322E-03 1.41826132E-05 3 -2.13720733E-08 8.23868406E-12-1.42183979E+04 9.97906590E+00-1.28209600E+04 4 CH3S Radical T11/08C 1.H 3.S 1. 0.G 200.000 6000.000 1000. 1 4.62809340E+00 7.50242892E-03-2.70631691E-06 4.37671177E-10-2.61526827E-14 2 1.26564398E+04 4.15868210E-02 2.56437070E+00 1.15796385E-02-4.50119584E-06 3 -5.02342418E-10 6.95252997E-13 1.33705730E+04 1.12504946E+01 1.46093862E+04 4 CH3SS radical T09/09C 1.H 3.S 2. 0.G 200.000 6000.000 1000. 1 7.07608516E+00 7.21532242E-03-2.52600259E-06 4.00583395E-10-2.36782282E-14 2 6.90748465E+03-7.98625794E+00 3.00868897E+00 1.80541135E-02-9.84779009E-06 3 -2.12495369E-09 3.05225150E-12 8.01227948E+03 1.30052855E+01 9.62200587E+03 4 CH4 RRHO g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2 -1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3 -4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00-8.97226656E+03 4 CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 CH4+ CATION T 6/09C 1.H 4.E -1. 0.G 298.150 6000.000 1000. 1 3.56972088E+00 8.22825336E-03-2.91309501E-06 4.65241364E-10-2.76281274E-14 2 1.36771324E+05 6.84967534E-01 2.57082294E+00 1.12865011E-02-8.25312305E-06 3 5.64491257E-09-1.92662105E-12 1.37105988E+05 5.94506759E+00 1.38311458E+05 4 CH4- Anion T 7/11C 1.H 4.E 1. 0.G 298.150 6000.000 1000. 1 4.85058158E+00 7.81453732E-03-2.94108973E-06 4.89402376E-10-2.99098507E-14 2 -2.63237080E+03-7.34836064E+00 2.78247043E+00 5.19716160E-03 1.40783003E-05 3 -1.82787672E-08 6.40435660E-12-1.52351268E+03 5.69281574E+00-3.71639459E+02 4 CH3NH radical T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 1000. 1 4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14 2 1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05 3 -5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04 4 CH3NH- radical a T08/11C 1.H 4.N 1.E 1.G 298.150 6000.000 1000. 1 4.01181571E+00 1.09473733E-02-3.99801469E-06 6.52418696E-10-3.93451263E-14 2 1.33276523E+04 1.25604085E+00 3.64049912E+00-1.72479797E-03 3.46642754E-05 3 -3.83505873E-08 1.33448586E-11 1.42215353E+04 6.81698223E+00 1.54670570E+04 4 *CH2NH2 T 8/11C 1.H 4.N 1. 0.G 200.000 6000.000 1000. 1 4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2 1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3 -2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04 4 *CH2NH2+ T 8/11C 1.H 4.N 1.E -1.G 298.150 6000.000 1000. 1 3.16670406E+00 1.07550878E-02-3.71135174E-06 5.82854149E-10-3.42180616E-14 2 8.94879041E+04 5.89355761E+00 2.74075400E+00 1.42261416E-03 2.78967219E-05 3 -3.39021680E-08 1.26011542E-11 9.01382475E+04 1.07005176E+01 9.12040517E+04 4 CH4N2 cyc(-CH2-N T01/07C 1.H 4.N 2. 0.G 200.000 6000.000 1000. 1 5.16688109E+00 1.19659661E-02-4.22259088E-06 6.73714737E-10-4.00071972E-14 2 2.60910645E+04-5.20599374E+00 4.31065208E+00-1.41445694E-02 9.03613959E-05 3 -1.10332632E-07 4.33491173E-11 2.75483275E+04 5.68200327E+00 2.88056316E+04 4 CH4N2O Urea T 2/06C 1.H 4.N 2.O 1.G 200.000 6000.000 1000. 1 1.03465230E+01 8.95410779E-03-3.10367689E-06 4.89573387E-10-2.88531892E-14 2 -3.20127628E+04-2.69745331E+01-2.10707501E-01 4.36948607E-02-4.60607638E-05 3 2.36547939E-08-4.42050926E-12-2.94198537E+04 2.60661959E+01-2.79028609E+04 4 CH4N4O2 nitrogua T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 1000. 1 1.58360394E+01 1.26172479E-02-4.76894454E-06 7.91211919E-10-4.81568342E-14 2 4.15021127E+03-5.38101228E+01 1.28861534E+00 4.28324736E-02-7.12054694E-06 3 -2.97722874E-08 1.71991431E-11 8.56530472E+03 2.35165059E+01 1.07396501E+04 4 (NH2)2C=N-NO2 T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 1000. 1 1.59837788E+01 1.23302828E-02-4.56951634E-06 7.51185094E-10-4.55000302E-14 2 -7.97938365E+02-5.56640857E+01-5.73278273E-01 5.68401517E-02-4.15607096E-05 3 5.46017764E-09 4.28388883E-12 3.79145606E+03 3.00417287E+01 5.79252704E+03 4 CH3OH(L) P12/84C 1.H 4.O 1. 0.C 175.610 390.000 390. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.21754995E+01-4.19673868E-02 1.42400437E-04 3 -1.60999972E-07 2.14794684E-10-3.15401115E+04-4.68827360E+01-2.87341046E+04 4 CH3OH Metanol T06/02C 1.H 4.O 1. 0.G 200.000 6000.000 1000. 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH3OH- anion T 7/11C 1.H 4.O 1.E 1.G 298.150 6000.000 1000. 1 6.42444736E+00 8.38810904E-03-3.08576214E-06 5.05897523E-10-3.06044719E-14 2 2.07874333E+03-2.44394652E+00 5.16817547E+00 3.93139982E-03 1.57067375E-05 3 -1.95118787E-08 6.90765327E-12 2.91599580E+03 6.23255931E+00 4.73509563E+03 4 CH4O2 CH3OOH A 7/05C 1.H 4.O 2. 0.G 200.000 6000.000 1000. 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3SH methyl mer T12/08C 1.H 4.S 1. 0.G 200.000 6000.000 1000. 1 4.50369870E+00 9.49866516E-03-3.34303841E-06 5.31967412E-10-3.15164389E-14 2 -4.46153406E+03 1.51156041E+00 3.78634471E+00 3.77026048E-03 1.96468694E-05 3 -2.65727342E-08 1.05290360E-11-3.87921543E+03 7.09507940E+00-2.45670376E+03 4 CH5+ cation T 8/11C 1.H 5.E -1. 0.G 298.150 6000.000 1000. 1 -1.90106175E+00 1.41543844E-02-4.65133266E-06 7.02482004E-10-3.99874550E-14 2 1.10899154E+05 3.40741885E+01 3.50015339E+00 8.21217145E-03-1.99128614E-05 3 2.79544883E-08-1.14894673E-11 1.09033116E+05 4.11526124E+00 1.10315581E+05 4 CH5N CH3NH2 T09/09C 1.H 5.N 1. 0.G 200.000 6000.000 1000. 1 3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14 2 -4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05 3 -6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00-2.33089960E+03 4 CH3NH2+ cation T08/11C 1.H 5.N 1.E -1.G 298.150 6000.000 1000. 1 3.87101480E+00 1.23547049E-02-4.28431668E-06 6.75000836E-10-3.97144643E-14 2 1.01340938E+05 4.39731049E+00 3.00222789E+00 4.89676097E-03 2.39707336E-05 3 -3.10277179E-08 1.17346848E-11 1.02091146E+05 1.13530697E+01 1.03359909E+05 4 CH3NH2- anion H T08/11C 1.H 5.N 1.E 1.G 298.150 6000.000 1000. 1 5.77865270E+00 1.17677767E-02-4.33295191E-06 7.10912505E-10-4.30334838E-14 2 2.96423207E+03-7.65303782E+00 2.36080780E+00 9.21153815E-03 2.16074171E-05 3 -3.12174580E-08 1.19190515E-11 4.60308221E+03 1.31949213E+01 5.85121673E+03 4 CH5N2 CH3N*NH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 1000. 1 6.77444120E+00 1.20667340E-02-4.19822074E-06 6.63042484E-10-3.90816977E-14 2 2.24045907E+04-9.92485204E+00 3.34217170E+00 1.09604996E-02 2.39704529E-05 3 -4.06075001E-08 1.76012912E-11 2.37899807E+04 1.01530777E+01 2.54134481E+04 4 CH5N2 CH2*NHNH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 1000. 1 7.12771324E+00 1.14176766E-02-3.88835103E-06 6.04846934E-10-3.52612875E-14 2 2.93914777E+04-1.02379571E+01 2.31543891E+00 2.18627370E-02-3.68464024E-06 3 -1.32710393E-08 8.00412799E-12 3.07744119E+04 1.50725886E+01 3.23814892E+04 4 CH5N3 guanidin T 2/06C 1.H 5.N 3. 0.G 200.000 6000.000 1000. 1 9.95417768E+00 1.16167080E-02-3.98186807E-06 6.23233200E-10-3.65275375E-14 2 -8.76305679E+02-2.60115388E+01 3.95238748E-01 3.30448547E-02-8.09863915E-06 3 -1.90812241E-08 1.19154931E-11 1.87652713E+03 2.42296582E+01 3.35947446E+03 4 CH5O+ OH2CH3+ T 8/11C 1.H 5.O 1.E -1.G 298.150 6000.000 1000. 1 4.12018251E+00 1.23179143E-02-4.21315216E-06 6.57462537E-10-3.84191498E-14 2 6.73969035E+04 1.71193370E+00 2.63252920E+00 9.23812483E-03 1.43800480E-05 3 -2.22087922E-08 8.80207817E-12 6.81751824E+04 1.11834286E+01 6.94579899E+04 4 CH6N+ CH3NH3+ T08/11C 1.H 6.N 1.E -1.G 298.150 6000.000 1000. 1 3.26633235E+00 1.52709521E-02-5.26431868E-06 8.25918552E-10-4.84458874E-14 2 7.21052263E+04 5.80724186E+00 3.18516763E+00 3.38931813E-03 3.16112649E-05 3 -3.81048686E-08 1.39695564E-11 7.27644432E+04 9.28417854E+00 7.40753213E+04 4 CH3-NH-NH2 A10/04C 1.H 6.N 2. 0.G 200.000 6000.000 1000. 1 6.63737309E+00 1.56702023E-02-5.47121574E-06 8.65945432E-10-5.11109616E-14 2 9.95613633E+03-1.05806558E+01 3.36546357E+00 9.16487019E-03 4.07415430E-05 3 -6.18270852E-08 2.62064026E-11 1.14982139E+04 9.75314576E+00 1.31591158E+04 4 CH3SnH3 A 6/05SN 1.C 1.H 6. 0.G 200.000 6000.000 1000. 1 8.60498921E+00 1.18186923E-02-4.32757434E-06 7.07531801E-10-4.27280043E-14 2 1.05182949E+04-1.95089930E+01 1.58461850E+00 3.06017263E-02-2.34105881E-05 3 9.64970928E-09-1.66455492E-12 1.25969742E+04 1.71692137E+01 1.42410316E+04 4 CI tpis91C 1.I 1. 0. 0.G 200.000 3500.000 1000. 1 4.92870767E+00-5.95689989E-04 3.82015067E-07-8.13025074E-11 5.19718083E-15 2 6.70963533E+04 1.00832880E+00 1.89138597E+00 1.67385777E-02-3.68507630E-05 3 3.50615838E-08-1.22018570E-11 6.75331565E+04 1.46089933E+01 6.85790039E+04 4 CI2 tpis91C 1.I 2. 0. 0.G 200.000 5000.000 1000. 1 7.37557772E+00-1.01302226E-03 6.33000504E-07-1.07073499E-10 5.53295734E-15 2 5.39794924E+04-5.59834910E+00 3.18998408E+00 1.75119306E-02-3.37420793E-05 3 2.99970313E-08-1.00628512E-11 5.48486202E+04 1.44596890E+01 5.63344843E+04 4 CI3 g 9/99C 1.I 3. 0. 0.G 200.000 6000.000 1000. 1 9.34461551E+00 6.84913377E-04-2.71460118E-07 4.67013989E-11-2.91978496E-15 2 4.58465301E+04-1.04170274E+01 4.46087420E+00 2.28357273E-02-4.03903813E-05 3 3.36190121E-08-1.07233819E-11 4.67788529E+04 1.27166544E+01 4.88283676E+04 4 CI4 T 6/11C 1.I 4. 0. 0.G 200.000 6000.000 1000. 1 1.23995148E+01 6.31312113E-04-2.51112588E-07 4.33028327E-11-2.71172423E-15 2 3.65457946E+04-2.41335716E+01 6.28824380E+00 3.15849627E-02-6.20355760E-05 3 5.59794766E-08-1.89968017E-11 3.75898359E+04 4.12330502E+00 4.04221055E+04 4 ICN T 8/11I 1.C 1.N 1. 0.G 200.000 6000.000 1000. 1 5.71312490E+00 1.72725830E-03-6.60162635E-07 1.11465418E-10-6.88391480E-15 2 2.48782548E+04-2.23006864E+00 2.77444664E+00 1.90565538E-02-4.01281096E-05 3 3.95415032E-08-1.43595920E-11 2.53212998E+04 1.09191106E+01 2.67123378E+04 4 CN IU8/03C 1.N 1. 0. 0.G 200.000 6000.000 1000. 1 3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15 2 5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06 3 -3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 4 CN+ T 6/11C 1.N 1.E -1. 0.G 298.150 6000.000 1000. 1 7.29015452E+00-2.46334053E-03 9.03609937E-07-1.35972175E-10 7.33718366E-15 2 2.12184992E+05-1.91342672E+01 6.92816837E+00-2.81495563E-02 7.58520499E-05 3 -7.24183046E-08 2.33894316E-11 2.13801437E+05-1.01731725E+01 2.15153990E+05 4 CN- T 6/11C 1.N 1.E 1. 0.G 298.150 6000.000 1000. 1 3.09064443E+00 1.33127228E-03-4.84039213E-07 7.96622622E-11-4.82106621E-15 2 6.34965397E+03 5.63065348E+00 3.82012586E+00-2.48636604E-03 6.05687292E-06 3 -4.54037640E-09 1.16246236E-12 6.27024063E+03 2.38694856E+00 7.34378815E+03 4 CNO T 8/11C 1.N 1.O 1. 0.G 200.000 6000.000 1000. 1 5.33613774E+00 2.11235559E-03-8.03844696E-07 1.34732128E-10-8.27526871E-15 2 4.50591489E+04-3.58481550E+00 3.24202666E+00 9.60220523E-03-1.36429297E-05 3 1.18397251E-08-4.26992179E-12 4.56141112E+04 6.97423157E+00 4.69083566E+04 4 CNO- T 8/11C 1.N 1.O 1.E 1.G 298.150 6000.000 1000. 1 5.08273329E+00 2.33665197E-03-8.84036506E-07 1.47626250E-10-9.04472170E-15 2 -8.22645687E+03-3.45452245E+00 2.64569356E+00 1.01660193E-02-1.15772759E-05 3 7.62456948E-09-2.18507611E-12-7.57371718E+03 8.94889749E+00-6.42130444E+03 4 CNO (NCO) A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 1000. 1 5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2 1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3 6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 4 NCN+ T 7/11C 1.N 2.E -1. 0.G 298.150 6000.000 1000. 1 5.42255792E+00 2.03889903E-03-7.78367568E-07 1.30724807E-10-8.04001989E-15 2 1.98801459E+05-4.40261129E+00 4.44041519E+00 2.19977926E-03 3.66592017E-06 3 -5.57558928E-09 2.07524883E-12 1.99231654E+05 1.38004873E+00 2.00675686E+05 4 NCN- T 7/11C 1.N 2.E 1. 0.G 298.150 6000.000 1000. 1 5.25117609E+00 2.23840113E-03-8.61865162E-07 1.45550136E-10-8.98571660E-15 2 2.20841165E+04-4.69833360E+00 2.55466200E+00 8.98219420E-03-6.37828482E-06 3 1.43714637E-09 1.68558728E-13 2.28891326E+04 9.46802441E+00 2.39966035E+04 4 CNN T 8/11C 1.N 2. 0. 0.G 200.000 6000.000 1000. 1 5.72167248E+00 1.80419618E-03-7.05032324E-07 1.20228712E-10-7.39252170E-15 2 6.69574592E+04-5.69345952E+00 3.07913306E+00 8.94074202E-03-7.89902287E-06 3 3.51606879E-09-7.03248477E-13 6.77199337E+04 8.06302282E+00 6.89721944E+04 4 CNN+ T 8/11C 1.N 2.E -1. 0.G 298.150 6000.000 1000. 1 5.81245858E+00 1.65326277E-03-6.30558587E-07 1.05844848E-10-6.50773830E-15 2 1.95836054E+05-5.55193676E+00 3.93137936E+00 7.58730192E-03-8.55735429E-06 3 5.55474083E-09-1.58156794E-12 1.96345167E+05 4.04892326E+00 1.97789166E+05 4 CNN- T 8/11C 1.N 2.E 1. 0.G 298.150 6000.000 1000. 1 5.34190793E+00 2.14752736E-03-8.26759841E-07 1.39610223E-10-8.61856738E-15 2 4.56605849E+04-5.15905498E+00 2.65805368E+00 9.15272248E-03-7.20602450E-06 3 2.34344158E-09-1.54526131E-13 4.64464868E+04 8.86665706E+00 4.75866888E+04 4 NCN T 1/12N 2.C 1. 0. 0.G 200.000 6000.000 1000. 1 5.68743460E+00 1.82663439E-03-7.07551130E-07 1.19517763E-10-7.31862017E-15 2 5.30454071E+04-6.31950475E+00 2.79807986E+00 1.00008861E-02-9.59242059E-06 3 4.75565678E-09-1.04348512E-12 5.38574577E+04 8.62129570E+00 5.50603704E+04 4 NCN+ T 7/11C 1.N 2.E -1. 0.G 298.150 6000.000 1000. 1 5.42255792E+00 2.03889903E-03-7.78367568E-07 1.30724807E-10-8.04001989E-15 2 1.98801459E+05-4.40261129E+00 4.44041519E+00 2.19977926E-03 3.66592017E-06 3 -5.57558928E-09 2.07524883E-12 1.99231654E+05 1.38004873E+00 2.00675686E+05 4 NCN- T 7/11C 1.N 2.E 1. 0.G 298.150 6000.000 1000. 1 5.25117609E+00 2.23840113E-03-8.61865162E-07 1.45550136E-10-8.98571660E-15 2 2.20841165E+04-4.69833360E+00 2.55466200E+00 8.98219420E-03-6.37828482E-06 3 1.43714637E-09 1.68558728E-13 2.28891326E+04 9.46802441E+00 2.39966035E+04 4 C(NO2)4 T10/98C 1O 8N 4 0G 200.000 6000.000 1000. 1 2.63028700E+01 9.03437992E-03-3.84962536E-06 6.80136488E-10-4.29929370E-14 2 2.32054355E+02-9.52181326E+01 1.50837189E+00 9.93550200E-02-1.38531389E-04 3 9.75231469E-08-2.77303820E-11 6.08687871E+03 2.77172777E+01 9.90833615E+03 4 CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000. 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO+ ATcT AC 1.O 1.E -1. 0.G 298.150 6000.000 1000. 1 2.93062935E+00 1.56033262E-03-6.16246355E-07 1.09957336E-10-6.66119284E-15 2 1.49147222E+05 7.33846730E+00 3.77061642E+00-2.01773246E-03 4.61081738E-06 3 -2.99175463E-09 6.06065045E-13 1.49006795E+05 3.38129783E+00 1.50076433E+05 4 COS g 5/01C 1.O 1.S 1. 0.G 200.000 6000.000 1000. 1 5.37456093E+00 2.10411234E-03-7.76417533E-07 1.29745227E-10-7.92407725E-15 2 -1.89178351E+04-3.78473799E+00 1.77198991E+00 1.71486966E-02-2.73082140E-05 3 2.25553393E-08-7.34373482E-12-1.81328604E+04 1.36810097E+01-1.70424956E+04 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000. 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 CO2+ ATcT AC 1.O 2.E -1. 0.G 298.150 6000.000 1000. 1 5.61292535E+00 1.89829915E-03-7.34595793E-07 1.23975514E-10-7.57691069E-15 2 1.11434930E+05-5.65136826E+00 3.39305595E+00 5.82300823E-03 4.37908607E-08 3 -4.68235128E-09 2.31552355E-12 1.12169944E+05 6.39037772E+00 1.13432626E+05 4 CO2- T 8/11C 1.O 2.E 1. 0.G 298.150 6000.000 1000. 1 5.28310695E+00 2.21659294E-03-8.55733477E-07 1.44756912E-10-8.94681397E-15 2 -4.35365460E+04-4.76107593E+00 2.49677087E+00 8.70768834E-03-4.87280544E-06 3 -4.90571741E-10 9.38694480E-13-4.26874297E+04 9.97855828E+00-4.15995651E+04 4 CO2 cy C(OO) T 2/12C 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.46657136E+00 1.54746903E-03-6.00720641E-07 1.01977083E-10-6.31785729E-15 2 2.09000241E+04-3.59834582E+00 3.18455825E+00 5.36293068E-03 2.20597088E-06 3 -8.41226636E-09 4.16778552E-12 2.16324827E+04 8.74099016E+00 2.28251575E+04 4 CO3- gas T 1/12C 1.O 3.E 1. 0.G 298.150 6000.000 1000. 1 7.34758057E+00 2.68967066E-03-1.04696388E-06 1.78029877E-10-1.10418552E-14 2 -7.25571192E+04-1.06758104E+01 2.89974919E+00 1.29850653E-02-6.35950012E-06 3 -2.85213660E-09 2.48409760E-12-7.12276260E+04 1.27958644E+01-6.98465694E+04 4 CP tpis91C 1.P 1. 0. 0.G 200.000 6000.000 1000. 1 4.07734620E+00-1.69581233E-04 5.46807741E-07-1.50294846E-10 1.15819322E-14 2 6.12471476E+04 2.56975201E+00 3.70277049E+00-2.93989206E-03 1.25276124E-05 3 -1.45997217E-08 5.62509067E-12 6.15029321E+04 5.35023631E+00 6.25607288E+04 4 CS g11/01C 1.S 1. 0. 0.G 200.000 6000.000 1000. 1 3.76959667E+00 7.30980640E-04-2.42920716E-07 2.88070971E-11-5.21956199E-17 2 3.22498707E+04 3.42022942E+00 3.73124786E+00-3.09803648E-03 1.24828276E-05 3 -1.41633372E-08 5.33370965E-12 3.24420956E+04 4.54855088E+00 3.35016830E+04 4 CS2 g 6/95C 1.S 2. 0. 0.G 200.000 6000.000 1000. 1 5.94905043E+00 1.69288150E-03-6.74333823E-07 1.16460519E-10-6.37363519E-15 2 1.20171256E+04-6.17036834E+00 2.17230835E+00 1.81263444E-02-3.08080090E-05 3 2.65150564E-08-8.92801520E-12 1.28063739E+04 1.19826948E+01 1.40357038E+04 4 WC(cr) B 89W 1.C 1. 0. 0.S 298.150 2500.000 1000. 1 4.38395102E+00 2.50167824E-03-1.16681807E-06 3.41490844E-10-4.23362836E-14 2 -6.36839364E+03-2.20014527E+01-9.59050567E-01 3.01941634E-02-5.54530681E-05 3 4.76474348E-08-1.54115137E-11-5.52886843E+03 2.43098098E+00-4.87581349E+03 4 ZrC(cr) j12/64ZR 1.C 1. 0. 0.C 200.000 3805.000 1000. 1 5.10293781E+00 2.16834351E-03-1.12683281E-06 3.07152366E-10-3.00678116E-14 2 -2.54096207E+04-2.60456350E+01-1.12574818E+00 3.38354104E-02-6.64954740E-05 3 6.40912569E-08-2.42646837E-11-2.43471377E+04 2.77082827E+00-2.36511833E+04 4 ZrC(L) j12/64ZR 1.C 1. 0. 0.C 3805.000 6000.000 3805. 1 7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.88487273E+04-3.95342210E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.36511833E+04 4 C2 singlet T05/09C 2. 0. 0. 0.G 200.000 6000.000 1000. 1 3.25289233E+00 1.23190307E-03-4.50354156E-07 7.49356656E-11-4.57925077E-15 2 9.83737348E+04 3.95859964E+00 3.69386038E+00-1.84767427E-03 5.23712984E-06 3 -3.83965401E-09 8.61135711E-13 9.83822318E+04 2.23677006E+00 9.94405213E+04 4 C2 triplet T05/09C 2. 0. 0. 0.G 200.000 6000.000 1000. 1 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 C2+ ATcT AC 2.E -1. 0. 0.G 298.150 6000.000 1000. 1 1.47439016E+00 3.90861410E-03-1.15363246E-06 1.28522680E-10-4.37155174E-15 2 2.37827809E+05 1.56572276E+01 3.74442970E+00-2.75064113E-03 9.41709313E-06 3 -9.54483530E-09 3.48747653E-12 2.37083792E+05 3.70173307E+00 2.38143919E+05 4 C2- T 6/11C 2.E 1. 0. 0.G 298.150 6000.000 1000. 1 1.93431920E+00 3.35843857E-03-1.22109414E-06 1.88340207E-10-1.04534138E-14 2 6.02230411E+04 1.20432123E+01 3.82042825E+00-2.88165875E-03 8.21932931E-06 3 -7.32263671E-09 2.41408833E-12 5.97030088E+04 2.43184172E+00 6.07732747E+04 4 C2BR T04/04C 2.BR 1. 0. 0.G 200.000 6000.000 1000. 1 5.63149447E+00 1.35149684E-03-5.17926114E-07 8.72035662E-11-5.37264882E-15 2 7.31493364E+04 2.73049339E+00 3.72784585E+00 8.95599534E-03-1.43282460E-05 3 1.26601774E-08-4.46887642E-12 7.36036331E+04 1.21059784E+01 7.50094762E+04 4 C2Br2 T 6/11C 2.BR 2. 0. 0.G 200.000 6000.000 1000. 1 8.39108965E+00 1.99841963E-03-7.46939907E-07 1.23760780E-10-7.54233761E-15 2 3.60175461E+04-1.32670171E+01 4.11906993E+00 2.42469785E-02-4.74614882E-05 3 4.45811398E-08-1.57269122E-11 3.67663318E+04 6.46248110E+00 3.87334912E+04 4 C2Br2F4 CBrF2-C T 6/08C 2.BR 2.F 4. 0.G 200.000 6000.000 1000. 1 1.69828987E+01 5.17137280E-03-2.15464865E-06 3.74964628E-10-2.34429690E-14 2 -1.05013299E+05-5.36194061E+01 3.83460475E+00 5.32699653E-02-7.33614493E-05 3 5.07597143E-08-1.41516905E-11-1.01949239E+05 1.14477439E+01-9.89927825E+04 4 C2BR3 T11/03C 2.BR 3. 0. 0.G 200.000 6000.000 1000. 1 1.10410172E+01 1.97324973E-03-7.65383213E-07 1.29884873E-10-8.04561971E-15 2 4.26969165E+04-1.96376081E+01 4.22906724E+00 3.26663033E-02-5.79628181E-05 3 5.02432370E-08-1.68050665E-11 4.40592174E+04 1.28181434E+01 4.63512871E+04 4 C2BR4 T11/03C 2.BR 4. 0. 0.G 200.000 6000.000 1000. 1 1.37363260E+01 2.30038169E-03-8.96871866E-07 1.52690680E-10-9.47880890E-15 2 1.82943948E+04-3.32035520E+01 5.56028685E+00 3.66494584E-02-6.05261466E-05 3 4.93947860E-08-1.57953370E-11 2.00189683E+04 6.27251873E+00 2.28611331E+04 4 C2BR5 T11/03C 2.BR 5. 0. 0.G 200.000 6000.000 1000. 1 1.76288893E+01 6.60830066E-04-3.20496475E-07 6.11899398E-11-4.07154671E-15 2 2.83290269E+04-4.82304769E+01 7.27020629E+00 4.31652804E-02-7.08697245E-05 3 5.53591923E-08-1.68986132E-11 3.05063018E+04 1.88590203E+00 3.40677683E+04 4 C2BR6 T11/03C 2.BR 6. 0. 0.G 200.000 6000.000 1000. 1 1.94778939E+01 2.36200538E-03-9.24677034E-07 1.49363153E-10-8.77275567E-15 2 1.36096514E+04-5.73648381E+01 7.93869722E+00 5.44456034E-02-9.44881560E-05 3 7.78030724E-08-2.46434044E-11 1.58083744E+04-2.68266179E+00 1.99025559E+04 4 C2CL tpis91C 2.CL 1. 0. 0.G 200.000 6000.000 1000. 1 5.62345247E+00 1.81046466E-03-6.84149720E-07 1.14161056E-10-6.99083668E-15 2 6.23457159E+04-3.76841577E+00 2.56697889E+00 1.60822995E-02-2.88793812E-05 3 2.62377907E-08-9.15075022E-12 6.29625270E+04 1.07488000E+01 6.42350627E+04 4 C2CL2 T 7/11C 2.CL 2. 0. 0.G 200.000 6000.000 1000. 1 8.20096345E+00 2.20033405E-03-8.27541449E-07 1.37676897E-10-8.41408283E-15 2 2.54100300E+04-1.50180807E+01 3.50416058E+00 2.53542040E-02-4.77322483E-05 3 4.38904031E-08-1.53135005E-11 2.62876360E+04 6.96679710E+00 2.81171109E+04 4 C2Cl2F2 1,2-trans A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 1000. 1 1.22451924E+01 3.78046914E-03-1.46578504E-06 2.48660756E-10-1.53990929E-14 2 -4.54146822E+04-3.27309402E+01 2.62914166E+00 4.10399887E-02-6.21784729E-05 3 4.85226879E-08-1.52202072E-11-4.32183738E+04 1.45010690E+01-4.10710346E+04 4 C2Cl2F2 1,2-cis A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 1000. 1 1.22715086E+01 3.75606497E-03-1.45678851E-06 2.47184023E-10-1.53096826E-14 2 -4.51855503E+04-3.28645807E+01 2.63832423E+00 4.13848978E-02-6.34470202E-05 3 5.01025619E-08-1.58761044E-11-4.29950573E+04 1.43921216E+01-4.08380453E+04 4 C2CL2F4 FC-114 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 1000. 1 1.78230581E+01 4.27531308E-03-1.87270602E-06 3.38678701E-10-2.17886615E-14 2 -1.18551706E+05-6.05622515E+01 2.35428081E+00 5.75870324E-02-7.66539810E-05 3 5.12573001E-08-1.40020771E-11-1.14745295E+05 1.68933931E+01-1.12066351E+05 4 C2CL2F4 CF3CFCL2 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 1000. 1 1.77925381E+01 4.21023541E-03-1.83000469E-06 3.29838910E-10-2.11823248E-14 2 -1.19965746E+05-6.06620768E+01 2.36090040E+00 5.71773534E-02-7.51816906E-05 3 4.91950251E-08-1.30701629E-11-1.16173605E+05 1.66184744E+01-1.13501525E+05 4 C2CL3 RUS 79C 2CL 3 0 0G 200.000 6000.000 1000. 1 0.10595050E+02 0.24399967E-02-0.95037713E-06 0.16169666E-09-0.10033459E-13 2 0.19234142E+05-0.22503828E+02 0.26913275E+01 0.34419583E-01-0.54507749E-04 3 0.43131421E-07-0.13498250E-10 0.20955741E+05 0.15941066E+02 0.22885293E+05 4 C2Cl3F3 FC-113 T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 1000. 1 1.83803460E+01 3.34278842E-03-1.41693917E-06 2.51014229E-10-1.59293207E-14 2 -9.45178994E+04-6.22024196E+01 2.33826059E+00 6.32158420E-02-9.04106718E-05 3 6.23600328E-08-1.69621834E-11-9.08857670E+04 1.67697509E+01-8.80624133E+04 4 C2Cl3F3 FC-113A T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 1000. 1 1.83386227E+01 3.72752259E-03-1.65550039E-06 3.01426912E-10-1.94679770E-14 2 -9.78629030E+04-6.24387417E+01 2.54280448E+00 6.08764967E-02-8.62331221E-05 3 6.07754537E-08-1.72690290E-11-9.41176258E+04 1.59691230E+01-9.13036318E+04 4 C2Cl4 Tetrachlor T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 1000. 1 1.32027522E+01 2.84270302E-03-1.10833520E-06 1.88694352E-10-1.17139630E-14 2 -7.05586076E+03-3.60905501E+01 3.11949409E+00 4.49195301E-02-7.36240531E-05 3 5.96895418E-08-1.89904125E-11-4.91858238E+03 1.26542200E+01-2.53344430E+03 4 C2Cl5 Pentachl T03/10C 2.CL 5. 0. 0.G 200.000 6000.000 1000. 1 1.62520195E+01 1.87037729E-03-7.49842407E-07 1.29830325E-10-8.14928062E-15 2 -2.76548298E+03-4.56861627E+01 3.91975280E+00 5.49682504E-02-9.27440565E-05 3 7.45660842E-08-2.32157955E-11-2.84949040E+02 1.33911785E+01 2.64390036E+03 4 C2Cl6 A 4/05C 2.CL 6. 0. 0.G 200.000 6000.000 1000. 1 1.88630387E+01 3.24136618E-03-1.36977241E-06 2.36702848E-10-1.46489708E-14 2 -2.57902776E+04-6.06433678E+01 3.83016650E+00 6.99619400E-02-1.19578126E-04 3 9.72583947E-08-3.05156890E-11-2.28701227E+04 1.08683334E+01-1.94972404E+04 4 C2D2 Acetylene-D T11/09C 2.D 2. 0. 0.G 200.000 6000.000 1000. 1 5.43109302E+00 4.61451102E-03-1.68086913E-06 2.73749047E-10-1.64839294E-14 2 2.48261107E+04-7.45454677E+00 7.69115398E-01 3.02646864E-02-5.82300963E-05 3 5.58802967E-08-2.00620022E-11 2.56202097E+04 1.38495556E+01 2.67811910E+04 4 C2D2O Ketene-D2 T11/09C 2.D 2.O 1. 0.G 200.000 6000.000 1000. 1 6.63170072E+00 6.01065320E-03-2.24042831E-06 3.70496741E-10-2.25472797E-14 2 2.21690444E+03-1.02684306E+01 2.06188828E+00 2.19424265E-02-2.72328947E-05 3 2.06081563E-08-6.62970131E-12 3.41366827E+03 1.27690773E+01 4.80068699E+03 4 C2D4 Ethylene-D4 T11/09C 2.D 4. 0. 0.G 200.000 6000.000 1000. 1 6.41359127E+00 9.09777734E-03-3.40282342E-06 5.63990795E-10-3.43760618E-14 2 7.32434084E+02-1.27577600E+01 1.72375477E+00 1.44307251E-02 7.87514461E-06 3 -2.08718087E-08 9.48034415E-12 2.45247987E+03 1.34331375E+01 3.64062344E+03 4 C2D4O Acetaldehy T11/09C 2.D 4.O 1. 0.G 200.000 6000.000 1000. 1 8.86268945E+00 9.25580450E-03-3.48776403E-06 5.80903689E-10-3.55274285E-14 2 -2.54894094E+04-2.22457346E+01 1.63060332E+00 2.46818650E-02-8.69488649E-06 3 -7.92179012E-09 5.48031451E-12-2.32121410E+04 1.63445180E+01-2.17188313E+04 4 C2D6 Ethane-D6 T11/09C 2.D 6. 0. 0.G 200.000 5000.000 1000. 1 7.82155625E+00 1.37254135E-02-5.11820398E-06 8.38922039E-10-5.06202933E-14 2 -1.72297081E+04-2.22819871E+01 1.61777433E+00 1.10671934E-02 4.24711481E-05 3 -6.47252457E-08 2.67861973E-11-1.45362551E+04 1.45812824E+01-1.33020467E+04 4 C2D6N2 Azomethan T11/09C 2.D 6.N 2. 0.G 200.000 6000.000 1000. 1 1.37217032E+01 1.34336059E-02-5.10940228E-06 8.56194827E-10-5.25856684E-14 2 8.27341216E+03-4.95773986E+01 2.89020118E+00 1.96281416E-02 4.62714140E-05 3 -8.14119563E-08 3.54717155E-11 1.23428851E+04 1.19006646E+01 1.43416750E+04 4 C2D6O dimeether T01/10C 2.D 6.O 1. 0.G 200.000 6000.000 1000. 1 1.04077615E+01 1.30496338E-02-4.91668045E-06 8.18986720E-10-5.01138412E-14 2 -2.97797733E+04-3.14332679E+01 3.37986716E+00 1.30786744E-02 3.98833540E-05 3 -6.41158902E-08 2.70835823E-11-2.68927641E+04 9.54618357E+00-2.50653020E+04 4 C2F tpis91C 2.F 1. 0. 0.G 200.000 6000.000 1000. 1 5.26094396E+00 2.14579712E-03-8.07509859E-07 1.34379596E-10-8.21353206E-15 2 4.07468230E+04-3.14254580E+00 2.70218031E+00 1.27931571E-02-2.04432188E-05 3 1.78526199E-08-6.17934124E-12 4.13318085E+04 9.33996365E+00 4.25578275E+04 4 C2F2 T 7/11C 2.F 2. 0. 0.G 200.000 6000.000 1000. 1 7.53993696E+00 2.75655100E-03-1.01925304E-06 1.67696082E-10-1.01706808E-14 2 -2.18678549E+03-1.32743125E+01 4.21917369E+00 1.74654857E-02-2.90187341E-05 3 2.55812733E-08-8.81243821E-12-1.48026999E+03 2.68488791E+00 3.43976975E+02 4 C2F3 tpis91C 2.F 3. 0. 0.G 200.000 6000.000 1000. 1 9.28002368E+00 3.72628116E-03-1.44027826E-06 2.43838247E-10-1.50793717E-14 2 -3.08448687E+04-1.92329718E+01 2.41464240E+00 2.68291562E-02-3.39283388E-05 3 2.31906358E-08-6.71131007E-12-2.90990246E+04 1.53576825E+01-2.74437210E+04 4 C2F4 FC-1114 ATcT/AC 2.F 4. 0. 0.G 200.000 6000.000 1000. 1 1.14178412E+01 4.59161071E-03-1.77520928E-06 3.00598731E-10-1.85921260E-14 2 -8.54207001E+04-3.16445526E+01 1.99308667E+00 3.84734406E-02-5.32322754E-05 3 3.92122720E-08-1.19302747E-11-8.31300869E+04 1.53134111E+01-8.12242694E+04 4 C2F5 PentaFluo T03/10C 2.F 5. 0. 0.G 200.000 6000.000 1000. 1 1.45575510E+01 4.16794014E-03-1.72789494E-06 3.02375137E-10-1.90423730E-14 2 -1.13836077E+05-4.50857249E+01 2.35961717E+00 4.06759536E-02-3.97029086E-05 3 1.42583579E-08-3.10091084E-13-1.10664598E+05 1.70748780E+01-1.08475901E+05 4 C2F6 FC-116 T 6/11C 2.F 6. 0. 0.G 200.000 6000.000 1000. 1 1.70284831E+01 4.64174937E-03-1.92155485E-06 3.37538839E-10-2.13452416E-14 2 -1.68769576E+05-5.98112608E+01 1.56503771E+00 5.10909623E-02-5.07167534E-05 3 1.88993955E-08-7.73770882E-13-1.64755649E+05 1.89556430E+01-1.62429295E+05 4 C2F6O2 CF3-OO-CF3 T 7/11C 2.F 6.O 2. 0.G 200.000 6000.000 1000. 1 2.13793914E+01 4.62585955E-03-1.89286532E-06 3.31185921E-10-2.09143364E-14 2 -1.83859193E+05-7.10291626E+01 1.44310163E+00 7.48245017E-02-9.87304349E-05 3 6.21661822E-08-1.52806934E-11-1.79149828E+05 2.81092702E+01-1.76150491E+05 4 C2H T 5/10C 2.H 1. 0. 0.G 200.000 6000.000 1000. 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 C2H+ T 2/09C 2.H 1.E -1. 0.G 298.150 6000.000 1000. 1 4.23429716E+00 2.79475104E-03-9.77589574E-07 1.54920407E-10-9.15197318E-15 2 2.02671788E+05-6.37233067E-01 2.62938832E+00 1.05009497E-02-1.60266725E-05 3 1.35780538E-08-4.48449225E-12 2.02979243E+05 6.91188454E+00 2.04113051E+05 4 C2H- T 2/09C 2.H 1.E 1. 0.G 298.150 6000.000 1000. 1 4.31880163E+00 2.68206530E-03-9.31912174E-07 1.47096995E-10-8.57837115E-15 2 3.15981623E+04-9.01036401E-01 2.86299829E+00 9.78832219E-03-1.48395995E-05 3 1.25039918E-08-4.10823935E-12 3.18674415E+04 5.90883392E+00 3.30477683E+04 4 C2HBr T 6/11C 2.H 1.BR 1. 0.G 200.000 6000.000 1000. 1 6.63843588E+00 3.31215191E-03-1.16133396E-06 1.84423157E-10-1.09136217E-14 2 3.09398491E+04-8.55065894E+00 1.24163662E+00 3.18599297E-02-6.01323921E-05 3 5.47763742E-08-1.87827851E-11 3.18261654E+04 1.61625118E+01 3.31805482E+04 4 C2HBr2 Radical T02/04C 2.H 1.BR 2. 0.G 200.000 6000.000 1000. 1 8.72858939E+00 3.86564166E-03-1.40557002E-06 2.28856470E-10-1.37851228E-14 2 3.70537064E+04-1.22420089E+01 3.90735018E+00 2.01719356E-02-2.29185829E-05 3 1.32196024E-08-2.97657283E-12 3.82376740E+04 1.19225925E+01 4.01214648E+04 4 C2HBr3 T02/04C 2.H 1.BR 3. 0.G 200.000 6000.000 1000. 1 1.13478698E+01 4.29311143E-03-1.58086118E-06 2.59583491E-10-1.57282684E-14 2 1.33625344E+04-2.35492301E+01 3.77338993E+00 3.25157387E-02-4.40715090E-05 3 3.06046323E-08-8.51827665E-12 1.51034973E+04 1.38067404E+01 1.73408463E+04 4 C2HBR4 1,1,2,2 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 1000. 1 1.43466439E+01 4.59266344E-03-1.90433791E-06 3.30906808E-10-2.06740879E-14 2 2.13543342E+04-3.30720905E+01 5.74443922E+00 3.53866220E-02-4.56980575E-05 3 2.94359085E-08-7.52371010E-12 2.33818229E+04 9.62682719E+00 2.63182316E+04 4 C2HBR4 1,1,1,2 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 1000. 1 1.49021916E+01 4.09313174E-03-1.71942492E-06 3.00191012E-10-1.87917454E-14 2 2.42836440E+04-3.68514122E+01 5.49338769E+00 4.43775106E-02-7.21638780E-05 3 5.81949089E-08-1.83446315E-11 2.62232314E+04 8.36337126E+00 2.93023064E+04 4 C2HBr5 T02/04C 2.H 1.BR 5. 0.G 200.000 6000.000 1000. 1 1.66081581E+01 5.06290581E-03-2.03596140E-06 3.48536490E-10-2.15900552E-14 2 7.94235843E+03-4.44034839E+01 6.69308019E+00 4.34129740E-02-6.15643594E-05 3 4.36743888E-08-1.22540346E-11 1.01402274E+04 4.11773919E+00 1.36019465E+04 4 C2HCl T05/08C 2.H 1.CL 1. 0.G 200.000 6000.000 1000. 1 6.52865585E+00 3.32425623E-03-1.14637403E-06 1.79972218E-10-1.05639468E-14 2 2.51378884E+04-9.16499932E+00 1.25077097E+00 3.10939695E-02-5.78728028E-05 3 5.20651866E-08-1.76611780E-11 2.59985454E+04 1.50044210E+01 2.73367422E+04 4 C2HCLF 1,1-CLF A12/04C 2.H 1.CL 1.F 1.G 200.000 6000.000 1000. 1 8.50937039E+00 4.01863606E-03-1.45196186E-06 2.35520678E-10-1.41529004E-14 2 9.20079581E+03-1.56313584E+01 7.65226273E-01 3.63165689E-02-5.63440044E-05 3 4.42113186E-08-1.36516970E-11 1.08268804E+04 2.17621692E+01 1.22523194E+04 4 C2HCLF2-1,1 RUS 79C 2F 2H 1CL 1G 200.000 6000.000 1000. 1 0.99982378E+01 0.56213876E-02-0.20890705E-05 0.34507576E-09-0.20992736E-13 2 -0.43955643E+05-0.23448017E+02 0.20480403E+01 0.29590895E-01-0.28065357E-04 3 0.11297923E-07-0.10168634E-11-0.41870475E+05 0.17086656E+02-0.40170738E+05 4 C2HClF2 cis T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 1000. 1 1.07741254E+01 4.88393390E-03-1.81330472E-06 2.99400991E-10-1.82108802E-14 2 -4.29098362E+04-2.74852604E+01 1.87671484E+00 3.27524204E-02-3.28485477E-05 3 1.33543488E-08-1.00899170E-12-4.06671687E+04 1.75210551E+01-3.89161839E+04 4 C2HClF2 trans T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 1000. 1 1.08488223E+01 4.83112522E-03-1.79774228E-06 2.97275265E-10-1.81003117E-14 2 -4.28882200E+04-2.80545125E+01 1.50013546E+00 3.48641970E-02-3.70444919E-05 3 1.71553941E-08-2.31385454E-12-4.05625315E+04 1.90687968E+01-3.88601373E+04 4 C2HFCL2 equilibr RUS 91C 2.H 1.F 1.CL 2.G 200.000 6000.000 1000. 1 1.09691500E+01 4.73571534E-03-1.76548202E-06 2.92239127E-10-1.78047046E-14 2 -2.43192990E+04-2.66541318E+01 2.45417198E+00 3.09044162E-02-2.99536924E-05 3 1.12271273E-08-4.18205355E-13-2.21462432E+04 1.65457942E+01-2.02835765E+04 4 CF2H-CCLF2 FC-124AT 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 1000. 1 1.50262669E+01 6.61107383E-03-2.66602912E-06 4.61258257E-10-2.88854389E-14 2 -1.15030488E+05-4.85186634E+01 3.34609369E+00 3.57200287E-02-2.29199635E-05 3 -1.17017318E-09 4.42769878E-12-1.11636940E+05 1.26127917E+01-1.09254377E+05 4 CF3-CHCLF FC-124 T 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 1000. 1 1.52097725E+01 6.25423453E-03-2.50601164E-06 4.32828112E-10-2.70979924E-14 2 -1.17782417E+05-4.95513145E+01 2.97475072E+00 3.67988470E-02-2.30890845E-05 3 -2.75090865E-09 5.43012093E-12-1.14254187E+05 1.44090868E+01-1.11938534E+05 4 CF3-CHCL2 HF123 T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 1000. 1 1.56625902E+01 5.87170026E-03-2.37405900E-06 4.12118722E-10-2.58820189E-14 2 -9.70174588E+04-5.08181942E+01 2.84643751E+00 4.16333276E-02-3.58348291E-05 3 9.82621644E-09 1.07531569E-12-9.35022937E+04 1.52680777E+01-9.10998291E+04 4 CF2CL-CHCLF 123a T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 1000. 1 1.57506532E+01 5.20068067E-03-1.99789614E-06 3.37030898E-10-2.07960407E-14 2 -9.23238608E+04-4.91888084E+01 3.09867538E+00 4.20665886E-02-3.74858060E-05 3 9.88731137E-09 1.70290326E-12-8.90078436E+04 1.54716537E+01-8.65250864E+04 4 CCL2F-CHF2 T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 1000. 1 1.55610848E+01 6.09996908E-03-2.48135607E-06 4.31723583E-10-2.71382312E-14 2 -9.12515676E+04-4.88921795E+01 3.60739669E+00 3.93692225E-02-3.46985212E-05 3 1.16053898E-08-2.99204578E-13-8.79324545E+04 1.28637631E+01-8.53908360E+04 4 C2HCl3 T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 1000. 1 1.07946029E+01 4.78341644E-03-1.75748500E-06 2.88222391E-10-1.74502071E-14 2 -5.24080882E+03-2.45413236E+01 2.52875646E+00 3.46949768E-02-4.51599761E-05 3 3.00517281E-08-8.02417876E-12-3.30277626E+03 1.64273194E+01-1.35013031E+03 4 C2HCL4 CHCl2-CCL2 A04/05C 2.H 1.CL 4. 0.G 200.000 6000.000 1000. 1 1.45236396E+01 4.29972946E-03-1.77166296E-06 3.07646634E-10-1.92515584E-14 2 -2.57510890E+03-4.04511621E+01 3.15151526E+00 4.41094266E-02-5.75511181E-05 3 3.73697567E-08-9.73947933E-12 1.63836575E+02 1.62607402E+01 2.62477813E+03 4 C2HCL5 A04/05C 2.H 1.CL 5. 0.G 200.000 6000.000 1000. 1 1.61889108E+01 6.02755857E-03-2.52297714E-06 4.42668370E-10-2.78828019E-14 2 -2.51861039E+04-5.01366047E+01 3.85594982E+00 4.56073672E-02-4.99565523E-05 3 2.45552722E-08-3.95375908E-12-2.20748312E+04 1.21373851E+01-1.92927785E+04 4 C2HF T 7/11C 2.H 1.F 1. 0.G 200.000 6000.000 1000. 1 6.20949775E+00 3.69584855E-03-1.29973578E-06 2.06830940E-10-1.22578311E-14 2 1.04017383E+04-8.93525071E+00 1.30649331E+00 2.77924488E-02-4.86268691E-05 3 4.25956865E-08-1.42675759E-11 1.12860035E+04 1.39346815E+01 1.25586475E+04 4 C2HF2 CHF=CF(E) T 6/02C 2.H 1.F 2. 0.G 200.000 6000.000 1000. 1 7.87499232E+00 4.77134517E-03-1.76600789E-06 2.90903847E-10-1.76623863E-14 2 -8.08846630E+03-1.36036843E+01 3.08690083E+00 1.60213261E-02-7.49407266E-06 3 -3.65234768E-09 3.19176449E-12-6.67208283E+03 1.15973919E+01-5.11154596E+03 4 C2HF3 CHF=CF2 T 6/11C 2.H 1.F 3. 0.G 200.000 6000.000 1000. 1 9.56303811E+00 6.03922396E-03-2.24656246E-06 3.71316848E-10-2.25981353E-14 2 -6.23666082E+04-2.23573620E+01 2.00354119E+00 2.74140646E-02-2.30032301E-05 3 7.09389407E-09 1.96148641E-13-6.03000360E+04 1.65697402E+01-5.86733313E+04 4 C2HF5 A 4/05C 2.H 1.F 5. 0.G 200.000 6000.000 1000. 1 1.45281312E+01 6.80984691E-03-2.67132939E-06 4.54433791E-10-2.81433657E-14 2 -1.40296859E+05-4.67174252E+01 2.56680624E+00 3.63877723E-02-1.93606756E-05 3 -9.02362714E-09 8.52266342E-12-1.36902027E+05 1.56968804E+01-1.34704270E+05 4 HCCN singlet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 1000. 1 5.97312873E+00 3.56298326E-03-1.27603687E-06 2.05620620E-10-1.22948660E-14 2 6.12120950E+04-5.07922603E+00 4.62983141E+00 4.31798004E-03 4.65184927E-06 3 -9.03601845E-09 3.88975861E-12 6.17319309E+04 2.58603630E+00 6.33293142E+04 4 HCCN Triplet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 1000. 1 6.03819684E+00 3.42241197E-03-1.20689924E-06 1.92501169E-10-1.14296828E-14 2 5.52217510E+04-5.90235869E+00 2.66957824E+00 1.90287196E-02-3.17732835E-05 3 2.83581882E-08-9.84842149E-12 5.59019871E+04 1.01148044E+01 5.73143654E+04 4 NCCHO T06/04C 2.H 1.N 1.O 1.G 200.000 6000.000 1000. 1 6.42261995E+00 6.03502826E-03-2.21102350E-06 3.61593143E-10-2.18401729E-14 2 2.82171279E+03-6.42840578E+00 3.63362859E+00 1.18741728E-02-5.03742673E-06 3 -8.99834820E-10 1.01583787E-12 3.74108769E+03 8.57237760E+00 5.30641974E+03 4 HCCNO2 A 1/05C 2.H 1.N 1.O 2.G 200.000 6000.000 1000. 1 9.24323493E+00 6.11883233E-03-2.22735280E-06 3.63050837E-10-2.18882152E-14 2 3.00082130E+04-2.07147538E+01 1.34403396E+00 3.33183494E-02-3.93939158E-05 3 2.41124634E-08-5.90505390E-12 3.19357897E+04 1.87890785E+01 3.35142299E+04 4 NO2HCCNO2 radical T 3/08C 2.H 1.N 2.O 4.G 200.000 3500.000 1000. 1 1.65742874E+01 7.40297624E-03-2.99655898E-06 5.16982382E-10-3.22543486E-14 2 3.30993324E+04-5.45844892E+01 3.09928568E+00 3.91027214E-02-1.69246052E-05 3 -1.51336829E-08 1.13217137E-11 3.70090163E+04 1.61401993E+01 3.94969729E+04 4 HCCO T 4/09H 1.C 2.O 1. 0.G 200.000 6000.000 1000. 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 C2H2 Vinylidene T 7/11C 2.H 2. 0. 0.G 200.000 6000.000 1000. 1 4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2 4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3 -1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 4.95846418E+04 4 C2H2- Vinylidene- T 1/11C 2.H 2.E 1. 0.G 298.150 6000.000 1000. 1 4.23406282E+00 5.23166129E-03-1.90207794E-06 3.09415962E-10-1.86174915E-14 2 4.14694210E+04 8.80206279E-01 2.71198095E+00 6.76920203E-03 1.34829762E-06 3 -5.17293129E-09 2.19789533E-12 4.20665582E+04 9.50496771E+00 4.31787321E+04 4 C2H2 acetylene g 1/91C 2.H 2. 0. 0.G 200.000 6000.000 1000. 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 C2H2+ Acetylene+ T 9/11C 2.H 2.E -1. 0.G 298.150 6000.000 1000. 1 4.73377797E+00 4.74945750E-03-1.61753088E-06 2.51560123E-10-1.46612317E-14 2 1.58688657E+05-3.80939790E+00 5.04052436E-01 2.41659024E-02-3.65855472E-05 3 2.88795470E-08-8.86135114E-12 1.59478506E+05 1.61450844E+01 1.60432545E+05 4 C2H2Br2 trans T 5/08C 2.H 2.BR 2. 0.G 200.000 6000.000 1000. 1 8.74334988E+00 6.36278019E-03-2.26606526E-06 3.63852742E-10-2.17043359E-14 2 8.64829034E+03-1.48421721E+01 3.86369973E+00 1.69650318E-02-3.41691773E-06 3 -1.08161112E-08 6.58651057E-12 1.00837802E+04 1.09130325E+01 1.19413315E+04 4 CHBr2CHBr2 T 5/08C 2.H 2.BR 4. 0.G 200.000 6000.000 1000. 1 1.38384295E+01 7.38727913E-03-2.84064783E-06 4.75293725E-10-2.90500582E-14 2 -1.05439074E+03-3.42535742E+01 5.80270227E+00 3.15075021E-02-2.75658232E-05 3 8.55036556E-09 5.36557671E-13 1.03106058E+03 6.66453492E+00 3.93515433E+03 4 CHCL=CH* A 8/05C 2.H 2.CL 1. 0.G 200.000 6000.000 1000. 1 6.57992662E+00 5.50498054E-03-1.93056595E-06 3.06672838E-10-1.81536735E-14 2 3.05524286E+04-7.26735678E+00 1.75764780E+00 2.07031239E-02-1.84481964E-05 3 6.31043021E-09 1.19854774E-13 3.17529714E+04 1.70686824E+01 3.30467417E+04 4 C2H2FCl 1,1-FCl T 9/02C 2.H 2.F 1.CL 1.G 200.000 6000.000 1000. 1 8.38519082E+00 6.88965435E-03-2.50358771E-06 4.07384367E-10-2.45254671E-14 2 -2.31789264E+04-1.68056385E+01 9.12415579E-01 3.11141994E-02-3.24490541E-05 3 1.67416393E-08-3.16508383E-12-2.12920536E+04 2.09030401E+01-1.98920923E+04 4 C2H2CL2 1,1- T10/10C 2.H 2.CL 2. 0.G 200.000 6000.000 1000. 1 8.72532719E+00 6.52036240E-03-2.35515054E-06 3.81702547E-10-2.29160447E-14 2 -3.05938603E+03-1.79281778E+01 1.09096136E+00 3.38226307E-02-4.14124457E-05 3 2.66327558E-08-6.88457658E-12-1.24748716E+03 1.99995964E+01 2.64597673E+02 4 C2H2CL2 EquilibriuT 5/10C 2.H 2.CL 2. 0.G 200.000 6000.000 1000. 1 8.69447423E+00 6.54382105E-03-2.36250428E-06 3.82759308E-10-2.29733966E-14 2 -2.90045984E+03-1.66953847E+01 3.16930340E+00 2.08998746E-02-1.24510950E-05 3 -1.40963241E-09 3.02712632E-12-1.35237424E+03 1.19943240E+01 4.10126393E+02 4 C2H2Cl3 1,1,1-Tr T 8/08C 2.H 2.CL 3. 0.G 200.000 6000.000 1000. 1 1.28814098E+01 4.84112794E-03-1.70531628E-06 2.71889852E-10-1.61421474E-14 2 4.16854880E+03-3.59731028E+01 9.01667949E-01 5.76069918E-02-9.43546438E-05 3 7.56031207E-08-2.34841675E-11 6.50926522E+03 2.10954179E+01 8.64324945E+03 4 C2H2F2 equil RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 1000. 1 8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2 -4.42668961E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3 -4.40973912E-09 3.38826355E-12-4.17798395E+04 1.82378552E+01-4.04593897E+04 4 C2H2F2 FC-1132A T 6/11C 2.H 2.F 2. 0.G 200.000 6000.000 1000. 1 8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2 -4.38495534E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3 -4.40973912E-09 3.38826355E-12-4.13624968E+04 1.82378552E+01-4.00420470E+04 4 1,2-C2H2F2-cis RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 1000. 1 7.64662972E+00 7.55622756E-03-2.74600447E-06 4.46890910E-10-2.69075698E-14 2 -4.00302113E+04-1.46982798E+01 2.69825023E+00 1.23878271E-02 1.53768601E-05 3 -3.23557844E-08 1.47696831E-11-3.82972358E+04 1.28259603E+01-3.68632667E+04 4 1,2-C2H2F2-trans RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 1000. 1 7.73658780E+00 7.46809856E-03-2.71232867E-06 4.41227895E-10-2.65588270E-14 2 -3.96779496E+04-1.52286382E+01 2.82321391E+00 1.39737055E-02 8.79179901E-06 3 -2.39558133E-08 1.12741216E-11-3.80129641E+04 1.17612525E+01-3.65144789E+04 4 C2H2F3 T05/10C 2.H 2.F 3. 0.G 200.000 6000.000 1000. 1 1.04196726E+01 7.36770349E-03-2.69156205E-06 4.39589510E-10-2.65341109E-14 2 -6.62311443E+04-2.69446012E+01 1.33889893E+00 3.59382186E-02-3.61256389E-05 3 1.69890772E-08-2.63168642E-12-6.39072774E+04 1.90644764E+01-6.21975799E+04 4 C2H2F4 1,1,1,2 T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 1000. 1 1.25551115E+01 8.40186071E-03-3.12077291E-06 5.12284572E-10-3.10110291E-14 2 -1.14846319E+05-3.80374329E+01 2.29239681E+00 3.03108483E-02-5.33713985E-06 3 -2.19456612E-08 1.29970288E-11-1.11790431E+05 1.62830568E+01-1.09844116E+05 4 C2H2F4 1,1,2,2 T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 1000. 1 1.19960865E+01 8.98721146E-03-3.36363101E-06 5.54000254E-10-3.35654907E-14 2 -1.11106791E+05-3.53416069E+01 3.98924014E+00 1.72571738E-02 2.36853869E-05 3 -4.89142700E-08 2.21225708E-11-1.08315425E+05 9.12364634E+00-1.06235966E+05 4 C2H2I2 trans T 9/11C 2.H 2.I 2. 0.G 200.000 6000.000 1000. 1 8.84243211E+00 6.28408711E-03-2.23947266E-06 3.59699502E-10-2.14602191E-14 2 2.16558236E+04-1.32794558E+01 4.26602579E+00 1.65013135E-02-4.40885176E-06 3 -8.74341578E-09 5.61021410E-12 2.29961870E+04 1.08271554E+01 2.49479524E+04 4 C2H2(NO2)2 A 5/05C 2.H 2.N 2.O 4.G 200.000 6000.000 1000. 1 1.65193214E+01 1.09827653E-02-4.28160802E-06 7.24664741E-10-4.47051889E-14 2 -1.84003069E+03-5.69855940E+01 4.46008116E+00 2.38752905E-02 3.45147187E-05 3 -7.10366591E-08 3.20870069E-11 2.35482654E+03 9.91351088E+00 4.92548472E+03 4 CH2CN Radical T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 1000. 1 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4 CH2NC Radical A12/04C 2.H 2.N 1. 0.G 200.000 6000.000 1000. 1 5.74237273E+00 6.28074654E-03-2.21501557E-06 3.53105406E-10-2.09509914E-14 2 4.08948870E+04-4.10984142E+00 3.36758699E+00 1.31552658E-02-1.05147237E-05 3 5.55784400E-09-1.42571504E-12 4.15787507E+04 8.18621025E+00 4.30849202E+04 4 NCCH2O Radical T06/04C 2.H 2.N 1.O 1.G 200.000 6000.000 1000. 1 7.26373035E+00 7.91027386E-03-2.87373023E-06 4.67365314E-10-2.81206990E-14 2 1.81836123E+04-1.08309486E+01 2.96391901E+00 1.64646465E-02-3.33503209E-06 3 -8.15626290E-09 4.80224808E-12 1.95498379E+04 1.22143247E+01 2.11220163E+04 4 NCCH2OO Radical T06/04C 2.H 2.N 1.O 2.G 200.000 6000.000 1000. 1 9.10481741E+00 8.95969753E-03-3.25670683E-06 5.29969111E-10-3.19048942E-14 2 1.77397623E+04-1.81425839E+01 4.25158957E+00 1.46469491E-02 9.70672093E-06 3 -2.46314402E-08 1.13320529E-11 1.94457826E+04 8.75950789E+00 2.14068370E+04 4 CH2CO ketene g 4/02C 2.H 2.O 1. 0.G 200.000 6000.000 1000. 1 5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2 -8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3 9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01-5.84267744E+03 4 HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G 200.000 6000.000 1000. 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 C2H2O+ Ethynol+ T 8/11C 2.H 2.O 1.E -1.G 298.150 6000.000 1000. 1 6.22419418E+00 5.63172644E-03-1.93175416E-06 3.02068210E-10-1.76780163E-14 2 1.26059235E+05-2.38694310E+00 2.09974756E+00 2.29280293E-02-3.11240152E-05 3 2.32034452E-08-6.89865022E-12 1.26917134E+05 1.74900032E+01 1.28329872E+05 4 C2H2O2 HOCCOH T12/09C 2.H 2.O 2. 0.G 200.000 6000.000 1000. 1 7.72169310E+00 6.36506216E-03-2.16196388E-06 3.35928348E-10-1.95761664E-14 2 -6.14618954E+03-7.16586536E+00 4.39325253E+00 1.78015703E-02-1.81564391E-05 3 1.11664618E-08-2.96370197E-12-5.32331950E+03 9.51277067E+00-3.36199054E+03 4 C2H2O2 HOCH=C=O T11/09C 2.H 2.O 2. 0.G 200.000 6000.000 1000. 1 7.25265886E+00 7.09713194E-03-2.49703662E-06 3.97702132E-10-2.35907799E-14 2 -2.14840657E+04-9.51330315E+00 3.35107651E+00 1.55375306E-02-4.45397177E-06 3 -6.25820983E-09 4.05044001E-12-2.03011991E+04 1.11760714E+01-1.86612868E+04 4 O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G 200.000 6000.000 1000. 1 8.72506895E+00 6.33096819E-03-2.35574814E-06 3.89782853E-10-2.37486912E-14 2 -2.91024131E+04-2.03903909E+01 4.68412461E+00 4.78012819E-04 4.26390768E-05 3 -5.79018239E-08 2.31669328E-11-2.71985007E+04 4.51187184E+00-2.55074562E+04 4 C2H2O2 Oxyranone A 3/05C 2.H 2.O 2. 0.G 200.000 6000.000 1000. 1 6.91336960E+00 8.18722427E-03-2.96773847E-06 4.82153718E-10-2.89963354E-14 2 -2.43827377E+04-1.12906510E+01 2.28414754E+00 1.08506892E-02 2.00544938E-05 3 -3.70111422E-08 1.64078245E-11-2.26733657E+04 1.49008612E+01-2.13982823E+04 4 C2H2O4 Oxalic ac T 1/11C 2.H 2.O 4. 0.G 200.000 6000.000 1000. 1 1.12722652E+01 9.20912718E-03-3.36003185E-06 5.44513077E-10-3.26156659E-14 2 -9.11842566E+04-2.98400221E+01 1.32062401E+00 4.15622114E-02-4.46405609E-05 3 2.51281741E-08-5.73719072E-12-8.86539815E+04 2.04222500E+01-8.67603743E+04 4 C2H3 Vinyl Radi ATcT/AC 2.H 3. 0. 0.G 200.000 6000.000 1000. 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 C2H3+ Vinylium ATcT/AC 2.H 3.E -1. 0.G 298.150 6000.000 1000. 1 5.10636990E+00 6.93432850E-03-2.51037737E-06 4.15437961E-10-2.52447676E-14 2 1.32996534E+05-4.37010064E+00 2.04325538E+00 1.91613874E-02-2.33884102E-05 3 1.75610106E-08-5.45672895E-12 1.33705367E+05 1.06437825E+01 1.34991719E+05 4 C2H3- T 1/09C 2.H 3.E 1. 0.G 298.150 6000.000 1000. 1 3.93261660E+00 8.23094631E-03-2.99360649E-06 4.87108880E-10-2.93151333E-14 2 2.53767749E+04 1.87862804E+00 2.67142518E+00 4.09406440E-03 1.57747950E-05 3 -2.04366544E-08 7.52411990E-12 2.61705273E+04 1.04295399E+01 2.72515157E+04 4 CH3C T01/12C 2.H 3. 0. 0.G 200.000 6000.000 1000. 1 4.24221358E+00 7.69703350E-03-2.74104125E-06 4.39739209E-10-2.62039255E-14 2 5.92967054E+04 3.29516597E-01 3.59146855E+00-6.65567671E-05 2.69432614E-05 3 -3.43799502E-08 1.35235181E-11 5.99294560E+04 5.96527556E+00 6.11737793E+04 4 CH3C- triradical T 1/12C 2.H 3.E 1. 0.G 298.150 6000.000 1000. 1 4.91545051E+00 7.60115265E-03-2.82733190E-06 4.66971326E-10-2.83959315E-14 2 5.17067894E+04-4.56583117E+00 3.01255978E+00 3.43425132E-03 1.93098909E-05 3 -2.46398817E-08 9.01102634E-12 5.27828854E+04 7.78625766E+00 5.39598846E+04 4 C2H3Br Bromoethy T 4/07C 2.H 3.BR 1. 0.G 200.000 6000.000 1000. 1 6.26544676E+00 8.40448044E-03-2.96022704E-06 4.71565331E-10-2.79679290E-14 2 6.27917135E+03-5.89080021E+00 2.44081829E+00 1.33416754E-02 7.36029379E-06 3 -2.10890514E-08 1.00995615E-11 7.55967704E+03 1.50863318E+01 8.90852257E+03 4 CH2BRCOOH T 6/03C 2.H 3.O 2.BR 1.G 200.000 6000.000 1000. 1 1.00461497E+01 1.01587879E-02-3.64523517E-06 5.84523562E-10-3.47813484E-14 2 -5.01944638E+04-2.10806685E+01 3.28778149E+00 2.29632669E-02-1.48600560E-07 3 -1.95187664E-08 1.05257632E-11-4.80901664E+04 1.51126493E+01-4.61241853E+04 4 CH3CBr3 111 T 5/08C 2.H 3.BR 3. 0.G 200.000 6000.000 1000. 1 1.24133808E+01 8.14476767E-03-2.94327674E-06 4.77278219E-10-2.86681963E-14 2 -4.24145475E+03-3.16562586E+01 4.62366755E+00 3.19898912E-02-3.12395319E-05 3 1.61131195E-08-3.42366464E-12-2.17217926E+03 8.09298025E+00 3.82444666E+02 4 C2H3CL T 6/11C 2.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 6.32341000E+00 8.52343039E-03-3.04197672E-06 4.88915441E-10-2.91775277E-14 2 -4.64920470E+01-7.74958634E+00 2.27191109E+00 1.25087140E-02 1.21343633E-05 3 -2.73077584E-08 1.26573716E-11 1.36544369E+03 1.47576437E+01 2.65800390E+03 4 CH3COCL Acetyl-CL T 8/11C 2.H 3.O 1.CL 1.G 200.000 6000.000 1000. 1 7.35807500E+00 9.86662096E-03-3.53399320E-06 5.69390569E-10-3.40391822E-14 2 -3.21099457E+04-1.08901115E+01 3.98840455E+00 1.26776612E-02 7.80938688E-06 3 -1.82292411E-08 7.97984259E-12-3.08300405E+04 8.16675719E+00-2.90406771E+04 4 C2H3CLO2 T 6/03C 2.H 3.O 2.CL 1.G 200.000 6000.000 1000. 1 9.86255544E+00 1.03234542E-02-3.69940268E-06 5.93409957E-10-3.53481899E-14 2 -5.54766294E+04-2.14716622E+01 3.46827272E+00 2.00080426E-02 7.43233801E-06 3 -2.70228098E-08 1.31588252E-11-5.33700009E+04 1.33548825E+01-5.14281659E+04 4 CH3CCl3 1,1,1- T11/03C 2.H 3.CL 3. 0.G 200.000 6000.000 1000. 1 1.20555087E+01 8.44253446E-03-3.04587523E-06 4.93404612E-10-2.96165491E-14 2 -2.19789258E+04-3.40314769E+01 2.56424495E+00 3.93928228E-02-4.26660423E-05 3 2.42267750E-08-5.60184447E-12-1.95749809E+04 1.38735787E+01-1.73912834E+04 4 C2H3F RUS 91C 2.H 3.F 1. 0.G 200.000 6000.000 1000. 1 5.92787061E+00 8.89384427E-03-3.17971566E-06 5.11681548E-10-3.05632459E-14 2 -1.94885049E+04-7.04448245E+00 2.61149895E+00 6.68683582E-03 2.76818258E-05 3 -4.33824699E-08 1.85254269E-11-1.80934696E+04 1.26328255E+01-1.68500609E+04 4 C2H3F2 Radical T 3/10C 2.H 3.F 2. 0.G 200.000 6000.000 1000. 1 7.91546531E+00 9.57950282E-03-3.47976770E-06 5.65937055E-10-3.40536441E-14 2 -3.96924350E+04-1.43834079E+01 3.32323811E+00 1.61808724E-02 3.41102075E-06 3 -1.58936263E-08 7.52557891E-12-3.80948577E+04 1.08884230E+01-3.63825649E+04 4 C2H3F3 FC-143A T11/03C 2.H 3.F 3. 0.G 200.000 6000.000 1000. 1 1.00540918E+01 1.02515900E-02-3.70172133E-06 5.99863654E-10-3.60117460E-14 2 -9.50222221E+04-2.72330585E+01 1.75260632E+00 3.04395701E-02-1.49788607E-05 3 -5.70775683E-09 5.66225345E-12-9.26184281E+04 1.62401353E+01-9.08838885E+04 4 CH3CD3 T11/03C 2.H 3.D 3. 0.G 200.000 6000.000 1000. 1 5.72054997E+00 1.42190397E-02-5.14923700E-06 8.35625242E-10-5.02013874E-14 2 -1.59059093E+04-9.00312825E+00 3.37893166E+00 2.96664746E-03 4.53525569E-05 3 -5.95543887E-08 2.34320292E-11-1.43709688E+04 7.43314023E+00-1.29376235E+04 4 C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 1000. 1 6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14 2 1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 3 -2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04 4 CH3CN Methyl-Cya T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000. 1 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4 CH3NC Methyl-Iso T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000. 1 4.97319556E+00 9.82585931E-03-3.53150585E-06 5.70121357E-10-3.41242359E-14 2 1.74116304E+04-2.23784096E+00 5.06585777E+00-2.94992510E-03 3.52827212E-05 3 -4.04524450E-08 1.48573373E-11 1.80461340E+04 4.42065468E-01 1.96641976E+04 4 NCCH2OH T06/04C 2.H 3.N 1.O 1.G 200.000 6000.000 1000. 1 7.59341176E+00 9.44576002E-03-3.33630854E-06 5.32676082E-10-3.16483188E-14 2 -9.13477281E+03-1.33107264E+01 2.90218571E+00 1.63746784E-02 5.68147561E-06 3 -2.10178429E-08 1.02633942E-11-7.58531275E+03 1.22670504E+01-5.97871721E+03 4 NCCH2OOH A08/04C 2.H 3.N 1.O 2.G 200.000 6000.000 1000. 1 9.50764347E+00 1.00845926E-02-3.63251862E-06 5.84207205E-10-3.48052126E-14 2 -2.03333938E+02-1.92980150E+01 4.71323293E+00 1.82104447E-02 1.77781876E-06 3 -1.68344816E-08 8.64210464E-12 1.34399499E+03 6.62658109E+00 3.54516141E+03 4 NITROETHYLENE T11/97C 2H 3N 1O 2G 200.000 6000.000 1000. 1 1.00660026E+01 1.04932532E-02-3.92096997E-06 6.47758885E-10-3.93529661E-14 2 -3.10704319E+02-2.61804452E+01 2.75930739E+00 1.70703761E-02 2.37349272E-05 3 -4.77968933E-08 2.14789743E-11 2.29629458E+03 1.46559809E+01 4.00308858E+03 4 CH2=CH-NO2 Nitroe T 5/10C 2.H 3.N 1.O 2.G 200.000 6000.000 1000. 1 1.00660749E+01 1.04932463E-02-3.92098164E-06 6.47762354E-10-3.93532421E-14 2 -7.63649799E+02-2.61809986E+01 2.75938813E+00 1.70696034E-02 2.37367727E-05 3 -4.77983241E-08 2.14793085E-11 1.84339622E+03 1.46556012E+01 3.55019358E+03 4 CH3C(O)O-NO2 T10/05C 2.H 3.N 1.O 4.G 200.000 6000.000 1000. 1 1.30726705E+01 1.34926148E-02-5.15307133E-06 8.61746253E-10-5.27499953E-14 2 -4.20015166E+04-3.82747733E+01 4.58677580E+00 2.57381073E-02 7.22442369E-06 3 -2.89638384E-08 1.36357418E-11-3.90455021E+04 8.42920897E+00-3.65209495E+04 4 CH3C(O)O-ONO2 T10/05C 2.H 3.N 1.O 5.G 200.000 6000.000 1000. 1 1.55408388E+01 1.40048576E-02-5.36494736E-06 8.99942200E-10-5.52250795E-14 2 -3.70096529E+04-5.01761792E+01 4.24490450E+00 3.67552626E-02-8.51526983E-06 3 -1.82736208E-08 1.08141896E-11-3.34193059E+04 1.03519605E+01-3.06262695E+04 4 CH3CO ACETYL RAD IU2/03C 2.H 3.O 1. 0.G 200.000 6000.000 1000. 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 CH3CO+ Acetylium TT8/11C 2.H 3.O 1.E -1.G 200.000 6000.000 1000. 1 5.38190942E+00 9.45572763E-03-3.39695691E-06 5.48225731E-10-3.28062322E-14 2 7.81855758E+04-4.94235171E+00 3.31517723E+00 6.97633081E-03 1.75092244E-05 3 -2.69576366E-08 1.11130038E-11 7.91705828E+04 7.74260291E+00 8.007592064+04 4 CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G 200.000 6000.000 1000. 1 5.91636535E+00 8.84650426E-03-3.14954895E-06 5.05413189E-10-3.01304621E-14 2 -1.04779892E+03-6.10649981E+00 2.66873956E+00 9.62329538E-03 1.60617438E-05 3 -2.87681820E-08 1.25030066E-11 2.19438429E+02 1.25694476E+01 1.53380440E+03 4 C2H3O2 *CH2CH=O T03/10C 2.H 3.O 1. 0.G 200.000 6000.000 1000. 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 1000. 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 C2H3O2 HOCH2C=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 1000. 1 7.40928461E+00 9.67444701E-03-3.43429218E-06 5.50254219E-10-3.27755647E-14 2 -2.05911816E+04-9.38925633E+00 4.96762349E+00 4.63780544E-03 2.87003141E-05 3 -4.05035680E-08 1.63647431E-11-1.93587833E+04 6.03170732E+00-1.74903017E+04 4 C2H3O2 HOCHCH=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 1000. 1 7.62957571E+00 8.48056759E-03-2.98126952E-06 4.74600406E-10-2.81443562E-14 2 -2.43120821E+04-7.85836095E+00 4.27439457E+00 5.71107593E-03 2.99872868E-05 3 -4.56656119E-08 1.92681844E-11-2.28858866E+04 1.21596114E+01-2.11738476E+04 4 C2H3O2 COOCH3 T10/07C 2.H 3.O 2. 0.G 200.000 6000.000 1000. 1 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00-1.96506108E+04 4 C2H4 g 1/00C 2.H 4. 0. 0.G 200.000 6000.000 1000. 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 C2H4+ T 1/09C 2.H 4.E -1. 0.G 298.150 6000.000 1000. 1 3.57247735E+00 1.03704311E-02-3.56044711E-06 5.56560693E-10-3.25462457E-14 2 1.27595821E+05 6.10250239E+00 3.07281087E+00 8.82261132E-03 4.18611736E-06 3 -8.85701366E-09 3.68194989E-12 1.27897704E+05 9.43784777E+00 1.29227218E+05 4 CH3CH singlet T 1/12C 2.H 4. 0. 0.G 200.000 6000.000 1000. 1 4.41071270E+00 1.01797322E-02-3.62369216E-06 5.81172762E-10-3.46246213E-14 2 4.20170273E+04-1.62409366E+00 3.33192708E+00 2.63200646E-03 2.75615270E-05 3 -3.63483883E-08 1.43362286E-11 4.28328223E+04 6.50014989E+00 4.41216620E+04 4 CH3CH- anion T 1/12C 2.H 4.E 1. 0.G 298.150 6000.000 1000. 1 4.62263903E+00 1.03555806E-02-3.77239002E-06 6.14452727E-10-3.70039756E-14 2 3.56092590E+04-2.04789146E+00 2.50725709E+00 9.66187478E-03 8.40584928E-06 3 -1.40911294E-08 5.29942659E-12 3.66211901E+04 1.07369885E+01 3.78470890E+04 4 CH2Br-CH2Br T 1/04C 2.BR 2.H 4. 0.G 200.000 6000.000 1000. 1 9.36432367E+00 1.10025521E-02-4.09730912E-06 6.76535723E-10-4.11107071E-14 2 -8.49220956E+03-1.85401970E+01 4.62116185E+00 9.41442414E-03 3.26665289E-05 3 -5.17217094E-08 2.19245862E-11-6.50317454E+03 9.40527055E+00-4.51018761E+03 4 CH3-CHBr2 T 6/11C 2.H 4.BR 2. 0.G 200.000 6000.000 1000. 1 1.04284559E+01 9.15468255E-03-3.33553902E-06 5.43422075E-10-3.27092562E-14 2 -8.57023200E+03-2.42749041E+01 3.81695253E+00 1.83494402E-02 1.10210199E-05 3 -3.12896064E-08 1.48605060E-11-6.36201306E+03 1.19104115E+01-4.36586161E+03 4 C2H4Cl alfaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 6.33557579E+00 1.05535090E-02-3.72692346E-06 5.94577539E-10-3.52943207E-14 2 7.00241054E+03-5.42089862E+00 4.52093357E+00 7.18692942E-03 1.81348982E-05 3 -2.69955922E-08 1.08742755E-11 7.92869711E+03 6.01920526E+00 9.70805592E+03 4 C2H4Cl betaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 5.99819049E+00 1.11132750E-02-3.98843798E-06 6.43305132E-10-3.84817170E-14 2 9.04451655E+03-4.15831190E+00 4.59020227E+00 6.37689976E-04 3.84996846E-05 3 -4.91337133E-08 1.91339874E-11 1.01373505E+04 6.59847208E+00 1.17863407E+04 4 C2H4ClF 1,1-Chlo T 8/08C 2.H 4.CL 1.F 1.G 200.000 6000.000 1000. 1 8.38719609E+00 1.15429395E-02-4.11895613E-06 6.62023392E-10-3.95114876E-14 2 -4.09989398E+04-1.74887371E+01 2.77222709E+00 1.80274774E-02 1.20988116E-05 3 -3.06480190E-08 1.41831943E-11-3.90491929E+04 1.35856773E+01-3.73683664E+04 4 CH2Cl-CH2Cl ATcT/AC 2.CL 2.H 4. 0.G 200.000 6000.000 1000. 1 9.68476700E+00 1.12630298E-02-4.31576920E-06 7.25209500E-10-4.45818752E-14 2 -1.99525878E+04-2.39965067E+01 4.68235340E+00 3.93962518E-03 5.07306234E-05 3 -7.03930514E-08 2.83531047E-11-1.75372415E+04 6.96581596E+00-1.56436158E+04 4 C2H4Cl2 1,1-Dich T 6/11C 2.H 4.CL 2. 0.G 200.000 6000.000 1000. 1 9.09567674E+00 1.08697157E-02-3.86741990E-06 6.20397968E-10-3.69782326E-14 2 -1.91148895E+04-1.97555082E+01 3.18055846E+00 1.94629497E-02 7.84537538E-06 3 -2.67053479E-08 1.28978565E-11-1.71561838E+04 1.25299229E+01-1.53202053E+04 4 C2H4O2CL2 T01/97C 2H 4O 2CL 2G 200.000 6000.000 1000. 1 1.55129087E+01 1.03537432E-02-3.85668118E-06 6.37648016E-10-3.88430532E-14 2 -3.39225403E+04-5.01703472E+01 2.43416999E+00 4.58166561E-02-3.41051998E-05 3 5.34704665E-09 3.11610278E-12-3.03007573E+04 1.74771898E+01-2.78278816E+04 4 C2H4F alfa-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 1000. 1 5.75331333E+00 1.11537753E-02-3.96206053E-06 6.34664198E-10-3.77832181E-14 2 -1.17172690E+04-3.95888581E+00 4.74843909E+00 5.09114984E-04 3.62637445E-05 3 -4.54978044E-08 1.75184149E-11-1.07767888E+04 4.50273732E+00-9.09966697E+03 4 C2H4F beta-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 1000. 1 6.17560952E+00 1.07042948E-02-3.78369889E-06 6.04072338E-10-3.58779020E-14 2 -1.00598272E+04-5.63727120E+00 4.38588734E+00 4.44184913E-03 2.81593156E-05 3 -3.89282386E-08 1.56055864E-11-9.03176880E+03 6.28370097E+00-7.34746654E+03 4 C2H4F2 HFC-152 T 9/10C 2.H 4.F 2. 0.G 200.000 6000.000 1000. 1 1.00315710E+01 1.11994308E-02-4.26519119E-06 7.11447245E-10-4.35028559E-14 2 -5.88192068E+04-2.85864919E+01 5.58943786E+00-1.13537115E-02 9.78443079E-05 3 -1.22110880E-07 4.76646013E-11-5.59730411E+04 2.61081947E+00-5.41655491E+04 4 C2H4F2 HFC-152a T 6/11C 2.F 2.H 4. 0.G 200.000 6000.000 1000. 1 7.67995887E+00 1.22243125E-02-4.37573530E-06 7.04756402E-10-4.21223621E-14 2 -6.36471392E+04-1.47344376E+01 3.25212905E+00 1.18717590E-02 2.57923969E-05 3 -4.29488908E-08 1.82237758E-11-6.18388446E+04 1.11051557E+01-6.01899571E+04 4 (CH2I)2 DiIodoet T 9/11C 2.H 4.I 2. 0.G 200.000 6000.000 1000. 1 8.99792320E+00 1.13468659E-02-4.02538767E-06 6.44386096E-10-3.83491665E-14 2 5.04473925E+03-1.48316454E+01 4.91611766E+00 9.85177542E-03 2.94591465E-05 3 -4.77833646E-08 2.04817633E-11 6.71549379E+03 9.12984712E+00 8.79462530E+03 4 C2H4O vinyl alco T03/10C 2.H 4.O 1. 0.G 200.000 6000.000 1000. 1 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2 -1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3 -1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4 C2H4O OXYRANE L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 CH3CHO Acetaldehy L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 C2H4O- Acetalde T 8/11C 2.H 4.O 1.E 1.G 298.150 6000.000 1000. 1 5.67450200E+00 1.16560818E-02-4.24331335E-06 6.90949475E-10-4.16051947E-14 2 -9.39152427E+03-3.94952611E+00 3.87000269E+00 5.37882936E-03 2.35266108E-05 3 -2.99887734E-08 1.09499453E-11-8.23341949E+03 8.38649055E+00-6.68674402E+03 4 C2H4O2 acetaldeh T11/09C 2.H 4.O 2. 0.G 200.000 6000.000 1000. 1 6.91088832E+00 1.23280849E-02-4.38373062E-06 7.03055164E-10-4.19009846E-14 2 -4.00211587E+04-6.96132551E+00 6.14926095E+00-5.96828114E-03 5.96003337E-05 3 -7.16663578E-08 2.74014411E-11-3.88356849E+04 1.86644598E+00-3.68696787E+04 4 CH3COOH g 6/00C 2.H 4.O 2. 0.G 200.000 6000.000 1000. 1 7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14 2 -5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 3 -5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01-5.19873137E+04 4 C2H4O2+ CH3COOH+ T 8/11C 2.H 4.O 2.E -1.G 298.150 6000.000 1000. 1 7.84748155E+00 1.32422705E-02-5.13410586E-06 8.70236660E-10-5.38279314E-14 2 1.03067936E+05-1.53850393E+01 1.32659489E+00 2.34219123E-02-2.11451166E-06 3 -1.12288445E-08 5.36690386E-12 1.05433094E+05 2.06480551E+01 1.06831311E+05 4 C2H4O2 HG(O)OCH3 T 7/11C 2.H 4.O 2. 0.G 200.000 6000.000 1000. 1 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04 4 C2H4O3 HOCH2COOH T 8/03C 2.H 4.O 3. 0.G 200.000 6000.000 1000. 1 1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2 -7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3 -7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4 (HCOOH)2 DIMER g 6/01H 4.C 2.O 4. 0.G 200.000 6000.000 1000. 1 1.16290877E+01 1.48350430E-02-5.39529730E-06 8.78327649E-10-5.28913935E-14 2 -1.03759141E+05-3.25539474E+01 5.12766712E+00 1.68445847E-02 2.91126892E-05 3 -5.07453504E-08 2.15546790E-11-1.01180748E+05 4.89873978E+00-9.87361420E+04 4 C2H5 ethyl radic IU1/07C 2.H 5. 0. 0.G 200.000 6000.000 1000. 1 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4 C2H5+ Ethyl cat T 7/11C 2.H 5.E -1. 0.G 298.150 6000.000 1000. 1 4.51216952E+00 1.21494198E-02-4.29520899E-06 6.85862484E-10-4.07424866E-14 2 1.07008271E+05-1.65830449E+00 2.18581188E+00 8.68221475E-03 1.98613711E-05 3 -2.90897285E-08 1.13718311E-11 1.08177421E+05 1.28725734E+01 1.09338374E+05 4 C2H5- Ethyl anio T 7/11C 2.H 5.E 1. 0.G 298.150 6000.000 1000. 1 4.66552747E+00 1.24688799E-02-4.51362795E-06 7.32101899E-10-4.39606976E-14 2 1.42369193E+04-2.35820915E+00 1.80036726E+00 1.32986725E-02 7.56686833E-06 3 -1.55255634E-08 6.16857594E-12 1.54822601E+04 1.44296633E+01 1.66492072E+04 4 C2H5Br ATcT/AC 2.H 5.BR 1. 0.G 200.000 6000.000 1000. 1 6.95002116E+00 1.28709161E-02-4.60446763E-06 7.41067324E-10-4.42632344E-14 2 -1.06394105E+04-1.00517817E+01 3.62900361E+00 6.37387681E-03 3.97846545E-05 3 -5.78493445E-08 2.39750833E-11-9.02251371E+03 1.07167737E+01-7.40873485E+03 4 BrC2H4OH ATcT C T 7/11C 2.H 5.O 1.BR 1.G 200.000 6000.000 1000. 1 9.09810264E+00 1.27482258E-02-4.46427461E-06 7.08490316E-10-4.19127568E-14 2 -3.04612030E+04-1.78056974E+01 3.37269618E+00 1.68569661E-02 2.26813656E-05 3 -4.54484327E-08 2.05860362E-11-2.84250725E+04 1.42911026E+01-2.65499711E+04 4 C2H5CL T06/11C 2.H 5.CL 1. 0.G 200.000 6000.000 1000. 1 6.77417343E+00 1.30492053E-02-4.67370081E-06 7.52809912E-10-4.49899075E-14 2 -1.65816334E+04-1.05157529E+01 3.58369774E+00 5.02103864E-03 4.39001544E-05 3 -6.22537878E-08 2.56063949E-11-1.49469870E+04 9.85386437E+00-1.33784192E+04 4 ClC2H4OH ATcT C T 7/11C 2.H 5.O 1.CL 1.G 200.000 6000.000 1000. 1 8.83347592E+00 1.30143842E-02-4.56709437E-06 7.25868907E-10-4.29855768E-14 2 -3.59426847E+04-1.77645837E+01 3.29692646E+00 1.55882422E-02 2.61100777E-05 3 -4.87088753E-08 2.16772781E-11-3.39041549E+04 1.36162832E+01-3.20836706E+04 4 C2H5CLO2 T01/97C 2H 5O 2CL 1G 200.000 6000.000 1000. 1 1.15961106E+01 1.46988166E-02-5.56315884E-06 9.24997440E-10-5.64231971E-14 2 -3.06724523E+04-3.20337220E+01 3.19878206E+00 2.50806853E-02 1.51506919E-05 3 -4.08074392E-08 1.89776224E-11-2.77443750E+04 1.43864750E+01-2.56137283E+04 4 C2H5F T 6/11C 2.H 5.F 1. 0.G 200.000 6000.000 1000. 1 6.18081698E+00 1.35890229E-02-4.87040213E-06 7.84862029E-10-4.69209214E-14 2 -3.58341343E+04-7.96594699E+00 4.00577312E+00-3.11043983E-04 5.57188865E-05 3 -7.28404563E-08 2.90642195E-11-3.43213851E+04 7.92813391E+00-3.27788408E+04 4 FC2H4OH ATcT C T 7/11C 2.H 5.O 1.F 1.G 200.000 6000.000 1000. 1 8.09431582E+00 1.37687296E-02-4.86041044E-06 7.75609878E-10-4.60619283E-14 2 -5.47148138E+04-1.49326638E+01 3.70077938E+00 1.04757814E-02 3.59870877E-05 3 -5.59705286E-08 2.35390631E-11-5.28211263E+04 1.13051082E+01-5.10336749E+04 4 C2H5I ATcT/AC 2.H 5.I 1. 0.G 200.000 6000.000 1000. 1 7.97461860E+00 1.28549646E-02-4.59993101E-06 7.40450718E-10-4.42307467E-14 2 -4.37826965E+03-1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05 3 -3.10554440E-08 1.46462936E-11-2.52381380E+03 1.49681231E+01-8.47554456E+02 4 IC2H4OH T 9/11C 2.H 5.I 1.O 1.G 200.000 6000.000 1000. 1 8.66482987E+00 1.41417601E-02-4.99265774E-06 7.96793535E-10-4.73238005E-14 2 -2.19508561E+04-1.67170365E+01 4.08070878E+00 1.14618353E-02 3.47887057E-05 3 -5.48634796E-08 2.30956318E-11-2.00007499E+04 1.05058787E+01-1.80648048E+04 4 NH2CH2C(O)OH T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 1000. 1 1.04280565E+01 1.41734637E-02-4.97241630E-06 7.86325514E-10-4.63337386E-14 2 -5.15744846E+04-2.19428452E+01 2.15850684E+00 2.95219643E-02 2.14978903E-06 3 -2.87489338E-08 1.52877693E-11-4.90362594E+04 2.22831375E+01-4.71111443E+04 4 C2H5NO2 NitroEth T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 1000. 1 9.29092218E+00 1.61241540E-02-5.95122756E-06 9.76015021E-10-5.90147816E-14 2 -1.73718622E+04-2.11218316E+01 4.43720206E+00 8.25501813E-03 5.01013815E-05 3 -7.12335325E-08 2.88207797E-11-1.49913491E+04 9.09921108E+00-1.29860093E+04 4 C2H5NO3 EtNitrate T06/10C 2.H 5.N 1.O 3.G 200.000 6000.000 1000. 1 1.21643589E+01 1.69576945E-02-6.41389027E-06 1.06794641E-09-6.52240812E-14 2 -2.42021013E+04-3.77101876E+01 3.65328660E+00 1.99454003E-02 3.75082751E-05 3 -6.52184413E-08 2.78223648E-11-2.08315245E+04 1.12569939E+01-1.86401517E+04 4 C2H5N3 Ethyl Azyd A12/04C 2.H 5.N 3. 0.G 200.000 6000.000 1000. 1 8.45447539E+00 1.82737204E-02-6.90153724E-06 1.13973210E-09-6.90183206E-14 2 2.79139524E+04-1.89068556E+01 3.12866430E+00 1.66008875E-02 3.04096708E-05 3 -4.97574008E-08 2.05155505E-11 3.02464801E+04 1.27193417E+01 3.20971718E+04 4 C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000. 1 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2 -4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3 -4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4 C2H5O- Ethoxy a T 8/11C 2.H 5.O 1.E 1.G 298.150 6000.000 1000. 1 5.60271948E+00 1.44833784E-02-5.28185233E-06 8.61137450E-10-5.19004263E-14 2 -2.51161257E+04-5.48046164E+00 3.88372350E+00 3.62648836E-03 3.51129473E-05 3 -4.19767979E-08 1.49671213E-11-2.37279385E+04 7.57798845E+00-2.21744877E+04 4 C2H5O CH2CH2OH T05/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000. 1 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2 -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4 C2H5O CH3CH*OH T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000. 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4 C2H5O+ CH3C*HOH+ T08/11C 2.H 5.O 1.E -1.G 298.150 6000.000 1000. 1 5.50385517E+00 1.37897604E-02-4.85148796E-06 7.72187876E-10-4.57680453E-14 2 6.95543458E+04-4.64258701E+00 2.68209398E+00 1.20727100E-02 1.65744477E-05 3 -2.68361777E-08 1.06754734E-11 7.08504967E+04 1.23760095E+01 7.22851978E+04 4 C2H5O- CH3C*HOH- T08/11C 2.H 5.O 1.E 1.G 298.150 6000.000 1000. 1 6.84195991E+00 1.23350454E-02-4.37118087E-06 6.99224927E-10-4.15909399E-14 2 -7.74897294E+03-9.52238007E+00 2.73686117E+00 2.06277200E-02-7.16876459E-06 3 -3.02068315E-09 2.28832499E-12-6.39368976E+03 1.25982451E+01-4.72908205E+03 4 C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 1000. 1 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 C2H5O2 HOCH2CH2O T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 1000. 1 7.58428721E+00 1.43740979E-02-5.10671374E-06 8.15279734E-10-4.84032333E-14 2 -2.27651071E+04-9.23005718E+00 6.13357017E+00-6.35577514E-03 7.27612203E-05 3 -8.99937127E-08 3.50732453E-11-2.12275131E+04 4.07629916E+00-1.91997287E+04 4 C2H5O2 HOCH2C*HO T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 1000. 1 8.59824247E+00 1.25009736E-02-4.31593745E-06 6.75073388E-10-3.94924873E-14 2 -2.86549311E+04-1.34388128E+01 5.17814747E+00 3.74290406E-03 5.05538715E-05 3 -7.19063043E-08 2.98502407E-11-2.69783399E+04 8.23089080E+00-2.49494823E+04 4 C2H5O2 C2H5OO T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 1000. 1 8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14 2 -7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05 3 -6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03 4 C2H5S ethyl thio T11/08C 2.H 5.S 1. 0.G 200.000 6000.000 1000. 1 6.06146203E+00 1.35096776E-02-4.79809612E-06 7.68421362E-10-4.57369490E-14 2 8.87147183E+03-5.21760983E+00 4.12080784E+00 6.77995700E-03 2.82399071E-05 3 -3.90230535E-08 1.53781094E-11 1.00274180E+04 7.80653672E+00 1.17370255E+04 4 C2H6 g 8/88C 2.H 6. 0. 0.G 200.000 6000.000 1000. 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 C2H6- Ethane ani T 7/11C 2.H 6.E 1. 0.G 298.150 6000.000 1000. 1 5.73313123E+00 1.46155489E-02-5.38662704E-06 8.84188763E-10-5.35341391E-14 2 -4.66703887E+03-1.00648256E+01 1.34656638E+00 1.59809653E-02 1.28320060E-05 3 -2.35894561E-08 9.22262609E-12-2.77288074E+03 1.56005995E+01-1.58999147E+03 4 Bi(CH3)2 HF298 T04/09BI 1.C 2.H 6. 0.G 200.000 6000.000 1000. 1 8.71255588E+00 1.27909537E-02-4.40201846E-06 6.89479162E-10-4.03835921E-14 2 2.84442200E+04-1.41921332E+01 1.65002609E+00 4.28821919E-02-5.55774660E-05 3 4.06890316E-08-1.18931969E-11 2.98902877E+04 1.97205989E+01 3.18719925E+04 4 CH3-N*-CH3 T10/10C 2.H 6.N 1. 0.G 200.000 6000.000 1000. 1 6.51947990E+00 1.52842779E-02-5.42514094E-06 8.68466317E-10-5.16752370E-14 2 1.60207986E+04-5.72125083E+00 4.35206979E+00 2.20630036E-03 5.25356948E-05 3 -6.99538041E-08 2.80551471E-11 1.74911221E+04 9.92896542E+00 1.92259075E+04 4 CH2-NH-CH3 A09/04C 2.H 6.N 1. 0.G 200.000 6000.000 1000. 1 6.97606586E+00 1.44632740E-02-5.03598536E-06 7.95670852E-10-4.69087405E-14 2 1.56142819E+04-1.14299775E+01 3.14378173E+00 1.40061918E-02 2.35060038E-05 3 -4.17414861E-08 1.82376254E-11 1.71384932E+04 1.08365098E+01 1.88321380E+04 4 C2H6N2 Azomethan T01/10C 2.H 6.N 2. 0.G 200.000 6000.000 1000. 1 7.44029497E+00 1.74495867E-02-6.27722116E-06 1.01407900E-09-6.07284936E-14 2 1.42005352E+04-1.06530409E+01 6.30579599E+00-2.32740063E-03 6.22189203E-05 3 -7.46638521E-08 2.80325474E-11 1.56923083E+04 9.15375069E-01 1.78843203E+04 4 (CH3)2N-NO2 T10/99C 2H 6N 2O 2G 200.000 6000.000 1000. 1 1.24703937E+01 1.86034893E-02-6.89301702E-06 1.13154966E-09-6.84339128E-14 2 -6.24684007E+03-3.95039089E+01 4.22510053E+00 2.24381715E-02 3.20605902E-05 3 -5.84889497E-08 2.50090693E-11-3.01379947E+03 7.74519704E+00-5.77304014E+02 4 C2H5OH(L) McBrid P12/84C 2.H 6.O 1. 0.C 159.000 390.000 390. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 7.56212501E+00 6.05917882E-02-4.59385998E-04 3 1.40542149E-06-1.08065385E-09-3.65331092E+04-3.17590773E+01-3.33765910E+04 4 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 C2H6O CH3OCH3 T03/10C 2.H 6.O 1. 0.G 200.000 6000.000 1000. 1 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4 C2H6O2 Peroxyeth T02/10C 2.H 6.O 2. 0.G 200.000 6000.000 1000. 1 9.58691079E+00 1.48603589E-02-5.29787964E-06 8.47317148E-10-5.03436325E-14 2 -2.38367900E+04-2.28310676E+01 4.14672004E+00 9.78668137E-03 4.91492257E-05 3 -7.42532076E-08 3.11169441E-11-2.14671219E+04 9.84024999E+00-1.94936072E+04 4 C2H6O2 1,2-diOl T05/07C 2.H 6.O 2. 0.G 200.000 6000.000 1000. 1 7.91471937E+00 1.58415156E-02-5.53486929E-06 8.73346629E-10-5.14003705E-14 2 -5.06036554E+04-1.23696999E+01 6.12883088E+00-7.72943096E-03 8.65891028E-05 3 -1.09211943E-07 4.32667518E-11-4.88825925E+04 3.34129960E+00-4.68292178E+04 4 CH2OOCH3 T12/10C 2.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.04078451E+01 1.56960067E-02-5.77179854E-06 9.47186201E-10-5.74289209E-14 2 -1.99986102E+04-2.96876016E+01 5.86458153E+00 2.81675280E-03 5.83992747E-05 3 -7.31378593E-08 2.72790608E-11-1.73521140E+04 3.50761136E-01-1.50940945E+04 4 C2H6S (C2H5SH) T11/08C 2.H 6.S 1. 0.G 200.000 6000.000 1000. 1 6.32502214E+00 1.54070231E-02-5.45709466E-06 8.72281676E-10-5.18467041E-14 2 -8.26561807E+03-5.41769249E+00 5.40529602E+00 2.42610602E-03 4.12377755E-05 3 -5.18768956E-08 1.99031036E-11-7.22408589E+03 3.16335395E+00-5.23345332E+03 4 C2H6S (CH3SCH3) T12/08C 2.H 6.S 1. 0.G 200.000 6000.000 1000. 1 6.46633952E+00 1.55897399E-02-5.49135107E-06 8.74455165E-10-5.18380108E-14 2 -7.34925770E+03-8.01940674E+00 5.28055093E+00 2.44703498E-03 4.47525603E-05 3 -5.76668384E-08 2.25740377E-11-6.22993885E+03 2.04977549E+00-4.25469691E+03 4 C2H6S2 (CH3SSCH3) T12/08C 2.H 6.S 2. 0.G 200.000 6000.000 1000. 1 8.66744614E+00 1.53613187E-02-5.38418885E-06 8.48499416E-10-4.98817416E-14 2 -5.82973381E+03-1.15626016E+01 6.42098234E+00 1.10345565E-02 2.22539025E-05 3 -3.40780175E-08 1.38117698E-11-4.67328713E+03 2.63989643E+00-2.13263223E+03 4 SB(CH3)2 T04/09SB 1.C 2.H 6. 0.G 200.000 6000.000 1000. 1 6.74202280E+00 1.59118082E-02-5.63150175E-06 8.99396716E-10-5.34173531E-14 2 1.42205311E+04-4.60822517E+00 4.74741966E+00 1.27189509E-02 1.70266233E-05 3 -2.86489118E-08 1.20242266E-11 1.52304029E+04 7.86382523E+00 1.73106533E+04 4 CH3-NH-CH3 A09/04C 2.H 7.N 1. 0.G 200.000 6000.000 1000. 1 6.04266054E+00 1.81505461E-02-6.40296907E-06 1.02080428E-09-6.05674188E-14 2 -5.07188602E+03-8.95081700E+00 4.84262853E+00-2.23650748E-03 6.82702875E-05 3 -8.54283982E-08 3.33024641E-11-3.62971842E+03 2.86477868E+00-1.83523118E+03 4 C2H5NH2 Et-amin T 7/11C 2.H 7.N 1. 0.G 200.000 6000.000 1000. 1 6.32493839E+00 1.76575862E-02-6.17090139E-06 9.77516780E-10-5.77372896E-14 2 -9.00803453E+03-9.89967541E+00 3.89535332E+00 5.25551488E-03 5.18067952E-05 3 -7.09274284E-08 2.87011677E-11-7.47885738E+03 7.07511548E+00-5.75277292E+03 4 (CH3)2N-NH* A10/04C 2.H 7.N 2. 0.G 200.000 6000.000 1000. 1 7.94121637E+00 1.96086909E-02-7.11650271E-06 1.15466458E-09-6.93050294E-14 2 2.09691279E+04-1.71912552E+01 3.09064932E+00 1.73629496E-02 3.01166251E-05 3 -4.98285239E-08 2.07770639E-11 2.31080463E+04 1.17272562E+01 2.49786689E+04 4 *CH2(CH3)-N-NH2 T 2/07C 2.H 7.N 2. 0.G 200.000 6000.000 1000. 1 9.24072869E+00 1.71697391E-02-5.96838001E-06 9.41907149E-10-5.54852305E-14 2 2.70244973E+04-2.01283471E+01 2.29771601E+00 3.30028106E-02-1.10780085E-05 3 -1.02852712E-08 7.39126266E-12 2.90716287E+04 1.64347339E+01 3.11088543E+04 4 CH3-NH-NH-CH3 Sy T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 1000. 1 8.19444240E+00 2.19114364E-02-7.91705523E-06 1.27708162E-09-7.62825877E-14 2 8.51591857E+03-1.75013084E+01 5.41669242E+00 2.50625018E-03 7.35471056E-05 3 -9.60748911E-08 3.79944655E-11 1.05653849E+04 3.29278506E+00 1.27696261E+04 4 (CH3)2-N-NH2 U T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 1000. 1 1.00991722E+01 1.96942065E-02-7.01998170E-06 1.12731748E-09-6.72363206E-14 2 6.39011154E+03-2.86818626E+01 3.29841167E+00 1.74056072E-02 4.64342989E-05 3 -7.52764190E-08 3.19715794E-11 9.21024915E+03 1.13157939E+01 1.12438732E+04 4 CCN Radical ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 1000. 1 5.51786423E+00 1.95500288E-03-7.53385165E-07 1.27744269E-10-7.82860791E-15 2 7.97839404E+04-3.83516102E+00 3.40722586E+00 9.44213617E-03-1.30137091E-05 3 1.06894447E-08-3.68570001E-12 8.03329359E+04 6.78654202E+00 8.16728827E+04 4 CNC ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 1000. 1 5.93219820E+00 1.57955995E-03-6.12495852E-07 1.03897382E-10-6.43334740E-15 2 7.92421706E+04-6.60234593E+00 3.98662721E+00 5.23128299E-03-6.00388565E-07 3 -3.37882585E-09 1.75803055E-12 7.98756324E+04 3.89919746E+00 8.12856079E+04 4 OCCN g /01C 2.N 1.O 1. 0.G 200.000 6000.000 1000. 1 6.73206516E+00 3.16535587E-03-1.21983158E-06 2.11386461E-10-1.32957980E-14 2 2.29243121E+04-6.22708465E+00 4.17831827E+00 1.30289906E-02-1.93104852E-05 3 1.71821589E-08-6.20330248E-12 2.35717677E+04 6.48584348E+00 2.52570506E+04 4 C2N2 Dicyanogen ATcT/AC 2.N 2. 0. 0.G 200.000 6000.000 1000. 1 6.70549520E+00 3.64271185E-03-1.30939702E-06 2.16421413E-10-1.31193815E-14 2 3.48824335E+04-1.04803146E+01 2.32928126E+00 2.61540993E-02-4.90009889E-05 3 4.61923035E-08-1.64325831E-11 3.56900732E+04 9.86348075E+00 3.71976220E+04 4 C2N2+ NC-CN+ H T 9/11C 2.N 2.E -1. 0.G 298.150 6000.000 1000. 1 6.89744290E+00 3.41975279E-03-1.27933116E-06 2.12072960E-10-1.29278320E-14 2 1.90828241E+05-1.07661989E+01 3.64279409E+00 1.60592856E-02-2.27952386E-05 3 1.82537952E-08-5.92362658E-12 1.91606802E+05 5.29830686E+00 1.93238567E+05 4 C2N2Hg (CN)2Hg T10/10C 2.N 2.HG 1. 0.G 200.000 6000.000 1000. 1 9.40308167E+00 3.23546278E-03-1.16875850E-06 1.89237718E-10-1.13471594E-14 2 -4.77569394E+04-1.35032605E+01 4.39103077E+00 3.64692796E-02-8.11855906E-05 3 8.22233460E-08-3.02503893E-11-4.71502382E+04 8.10841753E+00-4.47891698E+04 4 Hg(CNO)2 Fulminat T10/10HG 1.C 2.N 2.O 2.G 200.000 6000.000 1000. 1 1.28478827E+01 5.79819666E-03-2.16001672E-06 3.57133261E-10-2.17332705E-14 2 4.33158723E+04-3.30649767E+01 2.90402098E+00 5.71106802E-02-1.10740733E-04 3 1.05062360E-07-3.75148655E-11 4.51193841E+04 1.30742018E+01 4.77351329E+04 4 C2(NO2)2 A 1/05C 2.N 2.O 4. 0.G 200.000 6000.000 1000. 1 1.49179250E+01 6.67809195E-03-2.60703718E-06 4.39898434E-10-2.70718721E-14 2 3.63490468E+04-4.64070026E+01 3.67763481E+00 3.74702265E-02-3.06683850E-05 3 7.87653935E-09 1.04579070E-12 3.94733196E+04 1.17296150E+01 4.19803471E+04 4 C2(NO2)4 NO HF A 6/05C 2.N 4.O 8. 0.G 200.000 6000.000 1000. 1 2.93745614E+01 9.52232507E-03-4.15475512E-06 7.43640117E-10-4.73972776E-14 2 -1.11737134E+04-1.18329714E+02 5.73270594E+00 6.71446931E-02-3.79861174E-05 3 -1.32109381E-08 1.37580306E-11-4.33836220E+03 5.47592016E+00 N/A 4 Hexanitroethane T11/99C 2N 6O 12 0G 200.000 6000.000 1000. 1 4.21870612E+01 1.23800129E-02-5.52306964E-06 1.00910711E-09-6.53407906E-14 2 5.66970453E+03-1.69918944E+02 1.06751275E+01 1.00230936E-01-1.00773651E-04 3 5.18003948E-08-1.19450365E-11 1.46844877E+04-6.42835467E+00 2.15286289E+04 4 C2O (CCO) T 8/11C 2.O 1. 0. 0.G 200.000 6000.000 1000. 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4.55661248E+04 4 C2S2 S=C=C=S g 6/01C 2.S 2. 0. 0.G 200.000 6000.000 1000. 1 7.55839728E+00 3.57346918E-03-1.44439554E-06 2.47666128E-10-1.53533628E-14 2 4.26904697E+04-1.15835580E+01 2.93494482E+00 2.52355574E-02-4.45369876E-05 3 4.04727658E-08-1.41864967E-11 4.36250292E+04 1.03727472E+01 4.53015271E+04 4 C3 singlet T04/09C 3. 0. 0. 0.G 200.000 6000.000 1000. 1 4.80363533E+00 2.14513832E-03-1.07293374E-06 2.60738413E-10-2.01634398E-14 2 9.72408769E+04 3.89374482E-01 5.43290497E+00-4.46759757E-03 1.49323279E-05 3 -1.47954918E-08 5.01427143E-12 9.73400585E+04-1.58722640E+00 9.88663633E+04 4 C3Br2 BrC*=C=CBr* T 3/08C 3.BR 2. 0. 0.G 200.000 6000.000 1000. 1 1.01638968E+01 2.77667962E-03-1.05896957E-06 1.77781236E-10-1.09325783E-14 2 7.01089996E+04-1.90666656E+01 3.30785244E+00 3.36404102E-02-5.89516167E-05 3 5.13273304E-08-1.72755208E-11 7.14962581E+04 1.36421017E+01 7.35501479E+04 4 C3BR3 Allene Rad. T06/07C 3.BR 3. 0. 0.G 200.000 6000.000 1000. 1 1.27776056E+01 3.17065847E-03-1.21289917E-06 2.04022493E-10-1.25630625E-14 2 4.98061682E+04-2.72462128E+01 4.44060622E+00 4.02240313E-02-6.97675821E-05 3 6.00874964E-08-2.00577275E-11 5.15062066E+04 1.26178402E+01 5.41108881E+04 4 C3Br3 1,2,3 CyRad T07/07C 3.BR 3. 0. 0.G 200.000 6000.000 1000. 1 1.28738387E+01 3.14753638E-03-1.22045952E-06 2.07058253E-10-1.28235862E-14 2 5.92270144E+04-2.44086154E+01 3.78077921E+00 4.06542529E-02-6.59705840E-05 3 5.39200032E-08-1.73893011E-11 6.11971498E+04 1.97121645E+01 6.36468439E+04 4 C3Br4 PerBrAllene T06/07C 3.BR 4. 0. 0.G 200.000 6000.000 1000. 1 1.55724531E+01 3.40305682E-03-1.30886129E-06 2.20929768E-10-1.36362827E-14 2 3.28405665E+04-4.01093035E+01 5.07977591E+00 5.10555796E-02-9.07965123E-05 3 7.90758670E-08-2.65407681E-11 3.49278913E+04 9.80964904E+00 3.80532443E+04 4 ClC*=C=CCl* birad T 1/08C 3.CL 2. 0. 0.G 200.000 6000.000 1000. 1 1.00836954E+01 2.84925956E-03-1.08525650E-06 1.82040943E-10-1.11880232E-14 2 5.91016113E+04-2.05779316E+01 3.81527369E+00 2.97273166E-02-4.94946088E-05 3 4.17595300E-08-1.37889601E-11 6.04286374E+04 9.63469062E+00 6.25261804E+04 4 (-ClC=C=CCl-) cy T 6/07C 3.CL 2. 0. 0.G 298.150 5000.000 1000. 1 1.29970514E+01-1.53202361E-03 6.00721836E-07-9.70932268E-11 5.86000829E-15 2 2.15498772E+04-4.25774959E+01 3.36066968E+00 3.55611244E-02-5.33472098E-05 3 3.45554830E-08-8.16686645E-12 2.35937300E+04 4.36141150E+00 2.57694079E+04 4 C3Cl3 123Cy-Radic T07/07C 3.CL 3. 0. 0.G 200.000 6000.000 1000. 1 1.25058656E+01 3.51976800E-03-1.36521471E-06 2.31662484E-10-1.43493212E-14 2 4.35219413E+04-3.16727000E+01 2.60760333E+00 4.21844819E-02-6.38673214E-05 3 4.88743916E-08-1.49214234E-11 4.57426148E+04 1.68009386E+01 4.79203167E+04 4 C3Cl3 triClallene T01/08C 3.CL 3. 0. 0.G 200.000 6000.000 1000. 1 1.25879625E+01 3.35556135E-03-1.28320856E-06 2.15800351E-10-1.32861533E-14 2 3.31647393E+04-2.87807624E+01 4.42852756E+00 3.85066763E-02-6.47738496E-05 3 5.48501326E-08-1.81486574E-11 3.48806549E+04 1.04992217E+01 3.74400748E+04 4 Cl2C=C=CCL(O*) T 4/08C 3.CL 3.O 1. 0.G 200.000 6000.000 1000. 1 1.46069591E+01 4.39743404E-03-1.69924735E-06 2.87655254E-10-1.77886860E-14 2 6.36756884E+03-3.80070852E+01 3.35205841E+00 4.95004976E-02-7.73725353E-05 3 6.15742524E-08-1.94792608E-11 8.86601215E+03 1.69090969E+01 1.14944751E+04 4 C3CL4 PerClAllene T05/07C 3.CL 4. 0. 0.G 200.000 6000.000 1000. 1 1.50526071E+01 3.93519133E-03-1.51722728E-06 2.56499930E-10-1.58484619E-14 2 1.10578082E+04-4.34084639E+01 2.89988671E+00 5.62602747E-02-9.46435481E-05 3 7.87158839E-08-2.55212747E-11 1.35763330E+04 1.50008598E+01 1.62488661E+04 4 C3D4 Cyclopropen T11/09C 3.D 4. 0. 0.G 200.000 6000.000 1000. 1 8.59810183E+00 9.91579102E-03-3.71969042E-06 6.17742529E-10-3.77056185E-14 2 2.79428599E+04-2.29962523E+01 1.15899506E-01 3.04749081E-02-1.66248896E-05 3 -3.03795042E-09 4.44627174E-12 3.04643645E+04 2.15877781E+01 3.17026499E+04 4 C3D6 Cyclopropan T11/09C 3.D 6. 0. 0.G 200.000 6000.000 1000. 1 1.02482013E+01 1.40698915E-02-5.27968485E-06 8.76989997E-10-5.35365583E-14 2 -8.44386896E+02-3.47480602E+01-1.18500731E+00 3.61683427E-02-2.53516885E-06 3 -2.83414756E-08 1.57551705E-11 2.76763246E+03 2.65463496E+01 3.95092435E+03 4 C3F Radical A 7/05C 3.F 1. 0. 0.G 200.000 6000.000 1000. 1 7.03171830E+00 2.90941364E-03-1.10990795E-06 1.86328934E-10-1.14568532E-14 2 6.54694442E+04-8.15279504E+00 4.38610072E+00 1.00099976E-02-9.11997924E-06 3 5.33167678E-09-1.60169978E-12 6.62665052E+04 5.70938026E+00 6.79483400E+04 4 C3F3 PerFOroargylA12/04C 3.F 3. 0. 0.G 200.000 6000.000 1000. 1 1.12378484E+01 4.72022510E-03-1.81319626E-06 3.05774873E-10-1.88599788E-14 2 -2.02557682E+04-2.73469146E+01 2.76396544E+00 3.57836163E-02-5.06266174E-05 3 3.86565828E-08-1.21457550E-11-1.82047635E+04 1.47800354E+01-1.61668418E+04 4 C3F4 PerFAllene A12/04C 3.F 4. 0. 0.G 200.000 6000.000 1000. 1 1.31232153E+01 5.83382768E-03-2.24315688E-06 3.78529136E-10-2.33580739E-14 2 -7.14789913E+04-3.76087467E+01 2.39178498E+00 4.14799223E-02-4.99529342E-05 3 3.11694452E-08-8.01916112E-12-6.87659176E+04 1.64654537E+01-6.65926743E+04 4 C3F6 CF2=CF-CF3 A11/04C 3.F 6. 0. 0.G 200.000 6000.000 1000. 1 1.87296098E+01 5.74055067E-03-2.31302367E-06 4.01017749E-10-2.51741915E-14 2 -1.46123551E+05-6.59853551E+01 2.35781302E+00 5.80498289E-02-6.67557556E-05 3 3.68109988E-08-7.92990472E-12-1.41947032E+05 1.68586208E+01-1.39184698E+05 4 C3F7 CF3CF*CF3 M T12/99C 3F 7 0 0G 200.000 6000.000 1000. 1 2.05301132E+01 7.60062764E-03-2.96491015E-06 5.04882378E-10-3.13452721E-14 2 -1.69702083E+05-7.19281430E+01 3.14241614E+00 6.03443070E-02-6.17598017E-05 3 2.79379580E-08-4.02551172E-12-1.65147364E+05 1.66897624E+01-1.62020670E+05 4 C3F8 FC-218 T 1/94C 3F 8 0 0G 298.150 5000.000 1000. 1 0.23380508E+02 0.71509045E-02-0.30004329E-05 0.55566723E-09-0.37865981E-13 2 -0.22034342E+06-0.89673706E+02 0.16732611E+01 0.72542284E-01-0.70291850E-04 3 0.25054365E-07-0.94876882E-12-0.21484389E+06 0.20590469E+02-0.21169268E+06 4 C3H Radical HCCC A 7/05C 3.H 1. 0. 0.G 200.000 6000.000 1000. 1 6.14184491E+00 3.39661013E-03-1.21915444E-06 1.97782838E-10-1.18312807E-14 2 8.44225753E+04-6.44480148E+00 3.34917187E+00 1.65822626E-02-2.77115653E-05 3 2.51382364E-08-8.85285352E-12 8.49863168E+04 6.80362439E+00 8.65225703E+04 4 C3HBr2* Radical T02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 1000. 1 1.05206434E+01 4.97123335E-03-1.81045440E-06 2.95093947E-10-1.77880068E-14 2 4.68151450E+04-2.01458045E+01 2.71123904E+00 3.86578392E-02-6.23209171E-05 3 5.18401944E-08-1.69296272E-11 4.84474934E+04 1.74145349E+01 5.05179211E+04 4 C3HBr2*1,1-RadicalT02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 1000. 1 1.12263133E+01 4.19017982E-03-1.49485122E-06 2.40421349E-10-1.43619816E-14 2 4.50245988E+04-2.33204033E+01 2.82156892E+00 4.42975471E-02-7.89597871E-05 3 6.92627879E-08-2.32744155E-11 4.65937239E+04 1.61701729E+01 4.88321452E+04 4 C3HBr2O* Radica T07/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 1000. 1 1.26973672E+01 5.84180451E-03-2.15683631E-06 3.54755689E-10-2.15188715E-14 2 1.89436080E+04-2.77394211E+01 3.46029101E+00 4.25935534E-02-6.35923425E-05 3 5.00254585E-08-1.57713882E-11 2.10156099E+04 1.74146111E+01 2.34700253E+04 4 C3HBr2O* Radical T03/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 1000. 1 1.25022756E+01 6.12224585E-03-2.28218505E-06 3.77619342E-10-2.29959864E-14 2 2.42472616E+04-2.78986223E+01 5.22277798E+00 3.06178726E-02-3.69504316E-05 3 2.50476577E-08-7.24091692E-12 2.61111026E+04 8.80599634E+00 2.87487681E+04 4 C3HBr3 BromoAlleneT06/07C 3.H 1.BR 3. 0.G 200.000 6000.000 1000. 1 1.31407448E+01 5.38801220E-03-1.97950228E-06 3.24545259E-10-1.96433758E-14 2 2.95674908E+04-3.06291072E+01 3.83137355E+00 4.32357726E-02-6.57286763E-05 3 5.16210482E-08-1.61053615E-11 3.15957244E+04 1.46271729E+01 3.41734438E+04 4 C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 1000. 1 1.03875921E+01 5.09665596E-03-1.85704852E-06 3.02771651E-10-1.82537668E-14 2 3.58215658E+04-2.04692375E+01 3.59526673E+00 3.23935874E-02-4.79316734E-05 3 3.78028277E-08-1.19482910E-11 3.73346272E+04 1.26733558E+01 3.94919407E+04 4 C3HCl2*1,1-RadicalT02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 1000. 1 1.09739356E+01 4.44710027E-03-1.59510551E-06 2.57496681E-10-1.54222418E-14 2 3.36887053E+04-2.49689732E+01 2.00434345E+00 4.56328379E-02-7.85723356E-05 3 6.71701021E-08-2.21669431E-11 3.54266582E+04 1.75273302E+01 3.74805837E+04 4 ClHC=C=CCl(O*) T 7/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 1000. 1 1.23941504E+01 6.15882078E-03-2.28222585E-06 3.76277113E-10-2.28616302E-14 2 8.09192711E+03-2.96799301E+01 2.87459127E+00 4.15061203E-02-5.67132585E-05 3 4.10466276E-08-1.20899198E-11 1.03273381E+04 1.74070529E+01 1.26035646E+04 4 Cl2C=C=CH(O*) T 3/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 1000. 1 1.22512414E+01 6.38152303E-03-2.38425931E-06 3.95105135E-10-2.40860479E-14 2 1.37315525E+04-2.97221153E+01 4.09812502E+00 3.31193046E-02-3.81659130E-05 3 2.38747129E-08-6.30670531E-12 1.58296179E+04 1.14947815E+01 1.82305334E+04 4 C3HCL3 TriClAllenT05/07C 3.H 1.CL 3. 0.G 200.000 6000.000 1000. 1 1.26850305E+01 5.85275907E-03-2.16094436E-06 3.55450987E-10-2.15622968E-14 2 1.33326275E+04-3.27480570E+01 2.61999714E+00 4.42900191E-02-6.23186585E-05 3 4.53978870E-08-1.32785108E-11 1.56223829E+04 1.67204192E+01 1.79049522E+04 4 C3F7H FC227EA T12/99C 3H 1F 7 0G 200.000 6000.000 1000. 1 2.03195617E+01 1.04618873E-02-3.99351610E-06 6.70976809E-10-4.12886922E-14 2 -1.96070480E+05-7.39087817E+01 3.19381844E+00 5.64358210E-02-4.24435538E-05 3 6.01422805E-09 4.21730731E-12-1.91302556E+05 1.47970140E+01-1.88203033E+05 4 C3HN Cyano-Acety A 2/05C 3.H 1.N 1. 0.G 200.000 6000.000 1000. 1 7.44515032E+00 5.27107604E-03-1.86735278E-06 2.98683734E-10-1.77665376E-14 2 4.16450237E+04-1.46187448E+01 5.87779106E-01 3.84323486E-02-6.61566501E-05 3 5.72555769E-08-1.89892637E-11 4.29066005E+04 1.74909167E+01 4.43097371E+04 4 C3H2(1)CyPropen T12/00C 3.H 2. 0. 0.G 200.000 6000.000 1000. 1 5.69445684E+00 6.53821901E-03-2.35907266E-06 3.82037384E-10-2.29227460E-14 2 5.49264274E+04-6.96163733E+00 3.18167129E+00-3.37611741E-04 3.95343765E-05 3 -5.49792422E-08 2.28335240E-11 5.61816758E+04 9.06482468E+00 5.73666999E+04 4 C3H2(3) H2C*-CC* T12/00C 3.H 2. 0. 0.G 200.000 6000.000 1000. 1 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04 4 C3H2(3) *HC=C=CH* S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 1000. 1 7.47247827E+00 4.57765160E-03-1.56482125E-06 2.43991965E-10-1.42462924E-14 2 8.83321441E+04-1.27113314E+01 3.74356467E+00 2.51955211E-02-4.62608277E-05 3 4.34360520E-08-1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04 4 C3H2(1) HCC-CH** S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 1000. 1 6.74647935E+00 5.43300689E-03-1.92072371E-06 3.06675624E-10-1.82157001E-14 2 9.59157420E+04-1.02270830E+01 2.87526884E+00 1.99235624E-02-2.41971222E-05 3 1.66378231E-08-4.69230977E-12 9.68191728E+04 8.88674315E+00 9.83788582E+04 4 C3H2BR2 1,3 Dib T06/07C 3.H 2.BR 2. 0.G 200.000 6000.000 1000. 1 1.06977448E+01 7.38187465E-03-2.65309084E-06 4.28609852E-10-2.56762591E-14 2 2.60836688E+04-2.32167143E+01 2.81962796E+00 3.36504926E-02-3.62801358E-05 3 1.96202684E-08-3.98079099E-12 2.80295999E+04 1.63398525E+01 3.00822923E+04 4 C3H2Cl ClAllene T05/07C 3.H 2.CL 1. 0.G 200.000 6000.000 1000. 1 8.79339584E+00 6.16620068E-03-2.15998684E-06 3.42903826E-10-2.02911924E-14 2 3.62804692E+04-1.68646760E+01 1.44785633E+00 3.80091682E-02-5.84384413E-05 3 4.69334326E-08-1.48297935E-11 3.77782780E+04 1.83449724E+01 3.94687927E+04 4 C3H2CL2 1,2 Dic T05/07C 3.H 2.CL 2. 0.G 200.000 6000.000 1000. 1 1.03331198E+01 7.75152916E-03-2.79678347E-06 4.53008968E-10-2.71876983E-14 2 1.54593515E+04-2.42610808E+01 2.59184869E+00 3.07038429E-02-2.61040807E-05 3 8.06653577E-09 4.55540100E-13 1.74936375E+04 1.52565360E+01 1.94166151E+04 4 C3HCl2OH T05/07C 3.H 2.CL 2.O 1.G 200.000 6000.000 1000. 1 1.24073623E+01 7.97731621E-03-2.84599398E-06 4.57801976E-10-2.73525067E-14 2 -5.20298535E+03-3.15881511E+01 3.15709608E+00 3.99226464E-02-4.67895625E-05 3 2.89518465E-08-7.27289255E-12-2.95193121E+03 1.46502483E+01-5.95808532E+02 4 C3H2F3 CF3-CH=CH* A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 1000. 1 1.27774168E+01 7.93163451E-03-2.88750413E-06 4.67651599E-10-2.80481227E-14 2 -5.02306417E+04-3.79660841E+01 6.81987133E-01 4.69264463E-02-4.86400872E-05 3 2.20469507E-08-2.75414626E-12-4.72313621E+04 2.29560885E+01-4.53297573E+04 4 C3H2F3 CF3-C*=CH2 A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 1000. 1 1.25859962E+01 8.12317961E-03-2.95982852E-06 4.80631726E-10-2.89086264E-14 2 -4.99277916E+04-3.65971752E+01 1.34293581E+00 4.37082126E-02-4.41291023E-05 3 1.98066011E-08-2.52757681E-12-4.70859152E+04 2.02494155E+01-4.50947551E+04 4 C3H2F4 CF3-CF=CF3 T 1/10C 3.H 2.F 4. 0.G 200.000 6000.000 1000. 1 1.43109945E+01 9.44785369E-03-3.52268169E-06 5.79391979E-10-3.50621207E-14 2 -1.03384074E+05-4.69130460E+01 1.00153498E+00 4.98007666E-02-4.61878165E-05 3 1.64791672E-08-3.13155879E-13-9.99486839E+04 2.07746963E+01-9.78122362E+04 4 C3H2N CH=CHCN A12/04C 3.H 2.N 1. 0.G 200.000 6000.000 1000. 1 6.99670220E+00 7.50618110E-03-2.68300369E-06 4.31684490E-10-2.57821318E-14 2 5.04796219E+04-1.01552187E+01 2.15324611E+00 2.06638717E-02-1.33975241E-05 3 7.77214839E-10 2.02897347E-12 5.18184058E+04 1.48728946E+01 5.32629680E+04 4 C3H3 Propargyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 C3H3 1-propynyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 5.07601725E+00 9.54327408E-03-3.41355348E-06 5.52182339E-10-3.31245505E-14 2 6.13160707E+04-2.15967259E+00 4.44068226E+00 5.31924738E-04 2.99752229E-05 3 -3.79521360E-08 1.47291017E-11 6.20011226E+04 3.69024341E+00 6.35455367E+04 4 C3H3- CH3CC*- T 9/11C 3.H 3.E 1. 0.G 298.150 6000.000 1000. 1 5.00962285E+00 9.91354926E-03-3.59115171E-06 5.82800826E-10-3.50105475E-14 2 2.79671768E+04-1.76912877E+00 3.70093689E+00 5.94619716E-03 1.41300610E-05 3 -1.85780553E-08 6.68067094E-12 2.87995456E+04 7.08573098E+00 3.02585480E+04 4 C3H3 allenyl T06/09C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 6.32980309E+00 8.34146204E-03-2.93568490E-06 4.67354593E-10-2.77041642E-14 2 3.92839304E+04-8.87103848E+00 1.31886167E+00 2.13679507E-02-1.10465018E-05 3 -3.52008462E-09 4.05500469E-12 4.06655512E+04 1.70807075E+01 4.19058711E+04 4 C3H3+ CH2=C=CH+ T04/09C 3.H 3.E -1. 0.G 298.150 6000.000 1000. 1 7.32007334E+00 7.81719634E-03-2.83178925E-06 4.59797967E-10-2.76383338E-14 2 1.41520820E+05-1.62677634E+01 1.54909604E+00 2.33306917E-02-1.70273620E-05 3 4.66367517E-09 2.21539202E-13 1.43166102E+05 1.37174397E+01 1.44523826E+05 4 C3H3- CH2=C=CH*- T12/11C 3.H 3.E 1. 0.G 298.150 6000.000 1000. 1 6.35133362E+00 8.46371203E-03-3.01108876E-06 4.82811871E-10-2.87624660E-14 2 2.81925063E+04-9.06991842E+00 1.19894001E+00 2.63062288E-02-2.85529356E-05 3 1.82108485E-08-4.90507544E-12 2.94808439E+04 1.67596951E+01 3.07889461E+04 4 C3H3 *CH(CH=CH) T01/09C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 6.27723528E+00 8.43464859E-03-2.98119131E-06 4.76090304E-10-2.82878393E-14 2 5.59626828E+04-1.13351064E+01 2.17577002E+00 8.16793086E-03 2.90086660E-05 3 -4.87186927E-08 2.15448208E-11 5.75182952E+04 1.22735848E+01 5.87002241E+04 4 C3H3 CH2(CH=C*) T10/11C 3.H 3. 0. 0.G 200.000 6000.000 39.05592 1 5.92612449E+00 8.76873956E-03-3.10581617E-06 4.96670827E-10-2.95378965E-14 2 6.04112470E+04-6.89606439E+00 2.08920077E+00 1.01086195E-02 2.03244101E-05 3 -3.70403392E-08 1.65742897E-11 6.18316423E+04 1.49148524E+01 6.30180251E+04 4 C3H3Cl 1-Cl-1Prop A01/05C 3.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 7.44950828E+00 1.02120055E-02-3.65216636E-06 5.87697151E-10-3.50986872E-14 2 1.91733144E+04-1.20833043E+01 4.62329724E+00 1.34961392E-02 1.78124553E-06 3 -9.69193752E-09 4.35320141E-12 2.02385699E+04 3.76810011E+00 2.22155061E+04 4 C3H3Cl CH2CL-CCH T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 8.20467119E+00 9.34314543E-03-3.29667634E-06 5.25831776E-10-3.12154785E-14 2 1.84901272E+04-1.54035319E+01 1.89838967E+00 2.84072010E-02-2.35397771E-05 3 8.07352729E-09-9.35843512E-14 2.01376311E+04 1.67159061E+01 2.17741851E+04 4 C3H3Cl 3CyCLPropenT08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 8.38834895E+00 9.27817207E-03-3.29813123E-06 5.28886992E-10-3.15203754E-14 2 2.53718767E+04-1.88157076E+01 1.78933136E+00 1.97689514E-02 9.10746358E-06 3 -3.15448091E-08 1.57448191E-11 2.74534624E+04 1.68222614E+01 2.88911784E+04 4 C3H3Cl Chloro-Al T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 1000. 1 8.12464702E+00 9.52645048E-03-3.38842423E-06 5.43419701E-10-3.23833415E-14 2 1.77528222E+04-1.54952187E+01 2.17405917E+00 2.33296313E-02-8.27347499E-06 3 -8.72361210E-09 6.26710622E-12 1.94870299E+04 1.57634687E+01 2.10847783E+04 4 C3H3F2 *CF2CH=CH2 T08/10C 3.H 3.F 2. 0.G 200.000 6000.000 1000. 1 1.20299700E+01 9.70691406E-03-3.73228920E-06 6.22509259E-10-3.79752629E-14 2 -3.17724415E+04-3.43106125E+01 1.41349839E+00 4.11613236E-02-3.70006457E-05 3 1.39241732E-08-9.09220611E-13-2.89448894E+04 1.99890677E+01-2.69937735E+04 4 C3H3F3 CF3-CH=CH2 A10/04C 3.H 3.F 3. 0.G 200.000 6000.000 1000. 1 1.22166309E+01 1.11177411E-02-4.07566929E-06 6.63454514E-10-3.98729557E-14 2 -8.08780489E+04-3.63340348E+01 1.56834820E+00 3.70715693E-02-1.66534622E-05 3 -1.15669918E-08 9.46282072E-12-7.78570098E+04 1.92579065E+01-7.59072147E+04 4 C3H3I HCC-CH2I A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 1000. 1 8.77076155E+00 8.97879849E-03-3.19709416E-06 5.13045142E-10-3.05841243E-14 2 2.89209233E+04-1.61953422E+01 1.77065981E+00 3.23171844E-02-3.30028158E-05 3 1.72548900E-08-3.30499156E-12 3.06564929E+04 1.89621093E+01 3.23617735E+04 4 C3H3I CH2=C=CHI A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 1000. 1 8.61889065E+00 9.23264155E-03-3.31619693E-06 5.35302881E-10-3.20432212E-14 2 2.82781947E+04-1.61650316E+01 1.56192699E+00 2.90621358E-02-2.07764182E-05 3 2.89078143E-09 2.30016897E-12 3.01851729E+04 2.01151502E+01 3.17658226E+04 4 C3H3N CH2=CHCN A12/04C 3.H 3.N 1. 0.G 200.000 6000.000 1000. 1 6.52096861E+00 1.05028771E-02-3.73734374E-06 5.99498117E-10-3.57283503E-14 2 1.92525453E+04-9.59580896E+00 3.04396646E+00 1.05333467E-02 1.96574996E-05 3 -3.42001077E-08 1.48155667E-11 2.06456740E+04 1.05816246E+01 2.21344883E+04 4 C3H3O CH2=CHC*O A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 1000. 1 6.90703955E+00 1.02341927E-02-3.65649593E-06 5.87914100E-10-3.51359226E-14 2 7.62708561E+03-7.29856114E+00 4.11237192E+00 5.05829116E-03 3.17832265E-05 3 -4.55489258E-08 1.86325507E-11 8.99713585E+03 1.01743843E+01 1.06476509E+04 4 C3H3O *CH2-CH=CO A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 1000. 1 7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2 8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4 H4C3 PROPYNE T 2/90H 4C 3 0 0G 200.000 6000.000 1000. 1 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 C3H4 ALLENE L 8/89C 3H 4 0 0G 200.000 6000.000 1000. 1 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 -0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 C3H4 cyPropene T 7/11C 3.H 4. 0. 0.G 200.000 6000.000 1000. 1 6.28078872E+00 1.12393798E-02-4.01957416E-06 6.46920405E-10-3.86433056E-14 2 3.11629635E+04-1.11420363E+01 2.24666571E+00 5.76237942E-03 4.42080338E-05 3 -6.62906810E-08 2.81824735E-11 3.29498944E+04 1.33451493E+01 3.41487352E+04 4 C3H4Cl A 1/05C 3.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 8.99997348E+00 1.08934778E-02-3.85998654E-06 6.13698724E-10-3.62944135E-14 2 2.63367200E+04-1.92754080E+01 2.84325299E+00 1.88013644E-02 1.44431707E-05 3 -3.74591048E-08 1.79821858E-11 2.83529496E+04 1.43805597E+01 3.00983952E+04 4 ClC3H4 A 2/05C 3.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 8.44848616E+00 1.13179396E-02-3.99885260E-06 6.38428093E-10-3.79250140E-14 2 1.29285877E+04-1.62575139E+01 3.16995308E+00 1.57436972E-02 1.85511623E-05 3 -3.88261489E-08 1.77294125E-11 1.47902471E+04 1.32175604E+01 1.65306675E+04 4 C3H4N CH3-CH*-CN A01/05C 3.H 4.N 1. 0.G 200.000 6000.000 1000. 1 7.65917674E+00 1.21423335E-02-4.32088899E-06 6.93007104E-10-4.12936689E-14 2 2.34859398E+04-1.34087027E+01 2.90886208E+00 2.10250151E-02-3.11710857E-06 3 -1.06743259E-08 5.98989202E-12 2.50292497E+04 1.22020513E+01 2.67852167E+04 4 C3H4N2 Imidogen T08/10C 3.H 4.N 2. 0.G 200.000 6000.000 1000. 1 8.93833146E+00 1.41220031E-02-5.04278663E-06 8.11462589E-10-4.84883608E-14 2 1.17935062E+04-2.45335413E+01 1.46541050E+00 9.95767990E-03 6.26098589E-05 3 -9.62988235E-08 4.10463964E-11 1.48563015E+04 1.95219425E+01 1.61180298E+04 4 C3H4N4O6 1,3,3- S03/01C 3.H 4.N 4.O 6.G 200.000 6000.000 1000. 1 2.22004023E+01 2.61448557E-02-1.00734632E-05 1.69575778E-09-1.04302158E-13 2 2.69785949E+03-9.72924159E+01-3.22895573E+00 6.02068540E-02 4.89990294E-05 3 -1.24714696E-07 5.86010192E-11 1.12669368E+04 4.22296092E+01 1.31943410E+04 4 C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G 200.000 6000.000 1000. 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 C3H4O2 AcrylAcid A01/05C 3.H 4.O 2. 0.G 200.000 6000.000 1000, 1 1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14 2 -4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06 3 -2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01-3.92146683E+04 4 C3H5 SYMMETRIC T 9/96C 3H 5 0 0G 200.000 6000.000 1000. 1 0.70094568D+01 0.13106629D-01-0.46533442D-05 0.74514323D-09-0.44350051D-13 2 0.16412909D+05-0.13946114D+02 0.14698036D+01 0.19034365D-01 0.14480425D-04 3 -0.35468652D-07 0.16647594D-10 0.18325831D+05 0.16724114D+02 0.19675772D+05 4 T-C3H5 CH3C*=CH2 T 6/96C 3H 5 0 0G 200.000 6000.000 1000. 1 0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2 0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4 S-C3H5 CH3CH=CH* A12/04C 3.H 5. 0. 0.G 200.000 6000.000 1000. 1 6.05091412E+00 1.34052084E-02-4.73450586E-06 7.55380897E-10-4.48421084E-14 2 2.90860210E+04-6.73692060E+00 3.33277282E+00 1.06102499E-02 2.17559727E-05 3 -3.47145235E-08 1.44476835E-11 3.03404530E+04 9.78922358E+00 3.19361425E+04 4 C3H5 Cyclopropyl T02/03C 3.H 5. 0. 0.G 200.000 6000.000 1000. 1 6.62512238E+00 1.36577057E-02-4.90066661E-06 7.90436486E-10-4.72860275E-14 2 3.03239999E+04-1.31845240E+01 2.15143774E+00 3.80171682E-03 6.14538989E-05 3 -8.83383102E-08 3.70565687E-11 3.24689062E+04 1.48309194E+01 3.36651949E+04 4 C3H5Cl CHCL=CHCH3A 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 1000. 1 7.93779996E+00 1.44893887E-02-5.14735839E-06 8.24668950E-10-4.91034104E-14 2 -4.57303808E+03-1.47604433E+01 4.42267408E+00 1.07886267E-02 2.92262847E-05 3 -4.48388716E-08 1.84566819E-11-2.95068417E+03 6.62986035E+00-9.74227465E+02 4 C3H5Cl CH2=CHCH2ClA 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 1000. 1 8.52439580E+00 1.39387683E-02-4.94599494E-06 7.87953151E-10-4.66709395E-14 2 -3.80684034E+03-1.71514162E+01 3.46378742E+00 1.13302404E-02 4.01782107E-05 3 -6.44060622E-08 2.76922751E-11-1.73265523E+03 1.26490551E+01 4.44340075E+01 4 C3H5N PropionitrylA 1/05C 3.H 5.N 1. 0.G 200.000 6000.000 1000. 1 7.04418234E+00 1.53008159E-02-5.44095595E-06 8.72156064E-10-5.19455789E-14 2 3.05885503E+03-1.15133490E+01 3.62429314E+00 1.26256761E-02 2.47719570E-05 3 -3.99054512E-08 1.66077777E-11 4.60780029E+03 9.10669692E+00 6.39739347E+03 4 NITROPROPYLENE C T11/97C 3H 5N 1O 2G 200.000 6000.000 1000. 1 1.16044034E+01 1.73925254E-02-6.55603780E-06 1.08945442E-09-6.64543040E-14 2 -4.17082639E+03-3.40158247E+01 3.65175571E+00 2.01896036E-02 3.27504513E-05 3 -5.72328212E-08 2.41049017E-11-9.72583112E+02 1.18667163E+01 1.20117818E+03 4 C3H5NO2 NitroCy A 2/05C 3.H 5.N 1.O 2.G 200.000 6000.000 1000. 1 1.28563199E+01 1.60379798E-02-5.91815626E-06 9.70787117E-10-5.87172699E-14 2 -3.30190816E+03-4.34060874E+01 2.06484531E+00 2.06827764E-02 5.54675716E-05 3 -9.75079697E-08 4.31809897E-11 6.77006688E+02 1.78174435E+01 2.52967018E+03 4 NITROGLICERINE T05/98C 3H 5N 3O 9G 200.000 6000.000 1000. 1 3.24464077E+01 2.44149769E-02-9.67605267E-06 1.65298018E-09-1.02555476E-13 2 -4.65896112E+04-1.31431034E+02 5.70797625E+00 9.52017978E-02-7.18228583E-05 3 1.66304815E-08 3.01835927E-12-3.88975467E+04 7.78535957E+00-3.35645516E+04 4 C3H5O CH3CH2*CO A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000. 1 6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2 -7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3 -9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4 C3H5O CH3C(O)CH2 A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000. 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 C3H5O *CH2C2H3O A11/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000. 1 8.15052559E+00 1.42542561E-02-5.05387276E-06 8.08732845E-10-4.81184188E-14 2 8.72987262E+03-1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05 3 -7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04 4 C3H5O2 Propionic T11/07C 3.H 5.O 2. 0.G 200.000 6000.000 1000. 1 8.63288196E+00 1.64318971E-02-5.93526186E-06 9.57617390E-10-5.72283146E-14 2 -2.97573777E+04-1.51353542E+01 6.05315006E+00-3.13867192E-03 7.48042847E-05 3 -9.48951157E-08 3.72062591E-11-2.77950577E+04 4.52063736E+00-2.56388891E+04 4 C3H5O2 Methyl ac T10/07C 3.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.02649450E+01 1.48203457E-02-5.31197051E-06 8.56531776E-10-5.12421924E-14 2 -3.12340796E+04-2.66045572E+01 3.51220985E+00 1.85582748E-02 2.64110567E-05 3 -4.93050675E-08 2.14021359E-11-2.86749272E+04 1.17994305E+01-2.66568964E+04 4 C3H6 propylene g 2/00C 3.H 6. 0. 0.G 200.000 6000.000 1000. 1 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4 C3H6 cyclo- g 1/00C 3.H 6. 0. 0.G 200.000 6000.000 1000. 1 6.21663437E+00 1.65393591E-02-5.90075838E-06 9.48095199E-10-5.65661522E-14 2 2.95937491E+03-1.36041009E+01 2.83278674E+00-5.21028618E-03 9.29583210E-05 3 -1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03 4 N-NITRO-AZETIDIN T11/97C 3H 6N 2O 2G 200.000 6000.000 1000. 1 1.28386051E+01 2.27540814E-02-8.59766661E-06 1.42856214E-09-8.70663456E-14 2 7.35548462E+03-4.36199680E+01 4.36363512E+00 7.73075634E-03 9.68585080E-05 3 -1.36307741E-07 5.56913572E-11 1.14684500E+04 9.18578377E+00 1.37257378E+04 4 RDX Solid 293-47 T12/08C 3.H 6.N 6.O 6.G 293.000 478.500 293. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-2.26955822E+02 2.10620186E+00-6.38009038E-03 3 8.94180990E-06-4.63001831E-09 2.44460154E+04 9.10132586E+02 9.51079498E+03 4 RDX 135 Triazine T 6/98C 3H 6N 6O 6G 200.000 6000.000 1000. 1 3.27884812E+01 2.84393334E-02-1.11821531E-05 1.88280824E-09-1.15260232E-13 2 9.54327013E+03-1.42802148E+02 1.46580269E+00 1.05297168E-01-5.23365036E-05 3 -2.70780427E-08 2.44647856E-11 1.84793520E+04 2.07951964E+01 2.30921606E+04 4 C3H5OH Propenol T06/10C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 C3H6O CyC3H5-OH A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 8.95739587E+00 1.60217198E-02-5.65131014E-06 9.01550505E-10-5.35370086E-14 2 -1.65852904E+04-2.45939234E+01 2.12818440E+00 8.44261433E-03 6.99012101E-05 3 -1.04542243E-07 4.42460530E-11-1.36496693E+04 1.64564771E+01-1.22080363E+04 4 C3H6O Propionald T05/10C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2 -2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3 -6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4 C3H6O Acetone ATcT AC 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 C3H6O MeOxyrane A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 8.01491079E+00 1.73919953E-02-6.26027968E-06 1.01188256E-09-6.06239111E-14 2 -1.51980838E+04-1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05 3 -8.60387185E-08 3.51371393E-11-1.28446646E+04 1.04244994E+01-1.11564001E+04 4 C3H6O OXETANE A11/04C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 6.80716906E+00 1.88824545E-02-6.79082475E-06 1.09713919E-09-6.57154952E-14 2 -1.36547629E+04-1.35382154E+01 5.15283752E+00-1.86401716E-02 1.29980652E-04 3 -1.58629974E-07 6.20668783E-11-1.13243512E+04 4.73561224E+00-9.75233898E+03 4 C3H6O C2H3-O-CH3 A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000. 1 7.36862196E+00 1.70579663E-02-6.02453419E-06 9.59230784E-10-5.68713111E-14 2 -1.56713547E+04-1.12908314E+01 5.33258600E+00 1.55080791E-03 5.77039781E-05 3 -7.46373993E-08 2.93544408E-11-1.41076819E+04 4.26255762E+00-1.20726710E+04 4 C3H6O2 C2H5COOH T11/07C 3.H 6.O 2. 0.G 200.000 6000.000 1000. 1 8.61036813E+00 1.87894582E-02-6.70711294E-06 1.07428300E-09-6.38870386E-14 2 -5.84807549E+04-1.63110488E+01 5.51515351E+00-1.02654246E-05 7.54897239E-05 3 -9.81744541E-08 3.88829515E-11-5.63618075E+04 6.11744431E+00-5.42266279E+04 4 C3H6O2 Meacetate T10/07C 3.H 6.O 2. 0.G 200.000 6000.000 1000. 1 8.38776809E+00 1.90836514E-02-6.82197320E-06 1.09765423E-09-6.55561842E-14 2 -5.40805971E+04-1.64156253E+01 7.18744749E+00-6.29221513E-03 8.17059377E-05 3 -9.82940778E-08 3.73744521E-11-5.23417155E+04-3.24161798E+00-4.99331833E+04 4 C3H6O2 EthylFormatT03/08C 3.H 6.O 2. 0.G 200.000 6000.000 1000. 1 8.65736746E+00 1.90386888E-02-6.86671205E-06 1.10734809E-09-6.61562843E-14 2 -4.96314922E+04-1.70491120E+01 5.59040899E+00 2.42724317E-03 6.61618398E-05 3 -8.61263826E-08 3.38174267E-11-4.75699454E+04 4.84087081E+00-4.53649824E+04 4 C3H6O2 Glycidol EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.03094493E+01 1.72095929E-02-6.11612099E-06 9.80636991E-10-5.84379268E-14 2 -3.36703047E+04-2.78187504E+01 3.21008917E+00 1.25973594E-02 5.89962103E-05 3 -9.09895491E-08 3.85110105E-11-3.06902814E+04 1.42923264E+01-2.88136831E+04 4 C3H6O2 Hydroaceto EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.10374327E+01 1.69177041E-02-5.98872959E-06 9.57507054E-10-5.69424407E-14 2 -4.79270048E+04-2.88076231E+01 3.52624872E+00 2.66034923E-02 1.15090267E-05 3 -3.53751170E-08 1.66033210E-11-4.53401970E+04 1.25889401E+01-4.30667919E+04 4 C3H6O3 Lactic Ac T11/08C 3.H 6.O 3. 0.G 200.000 6000.000 1000. 1 1.24125603E+01 1.74731273E-02-6.21434722E-06 9.94099580E-10-5.90618627E-14 2 -7.88551818E+04-3.54395947E+01 1.43132102E+00 3.88552238E-02-1.81078659E-06 3 -3.07629477E-08 1.68935675E-11-7.54841084E+04 2.31797670E+01-7.33991829E+04 4 C3H6O3 Trioxane T10/10C 3.H 6.O 3. 0.G 200.000 6000.000 1000. 1 9.92478422E+00 2.18093198E-02-7.93042731E-06 1.29091522E-09-7.77324725E-14 2 -6.25507483E+04-3.12305136E+01 3.55243730E+00 1.70629316E-03 9.91146863E-05 3 -1.31998807E-07 5.26422498E-11-5.90301584E+04 1.06184813E+01-5.72554890E+04 4 C3H6S THIETHANE T11/08C 3.H 6.S 1. 0.G 200.000 6000.000 1000. 1 7.06947595E+00 2.05301871E-02-7.76217807E-06 1.28977841E-09-7.85711593E-14 2 3.91643409E+03-1.43261415E+01 2.75359287E+00 5.34069409E-03 7.31892998E-05 3 -1.02496211E-07 4.22613161E-11 6.32175754E+03 1.42110346E+01 7.84414139E+03 4 C3H7 n-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 1000. 1 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 C3H7 i-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 1000. 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 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9.54954267E+03 4 C3H7N AZETIDINE T12/10C 3.H 7.N 1. 0.G 200.000 6000.000 1000. 1 7.71655825E+00 2.08430791E-02-7.51846443E-06 1.21710515E-09-7.30004975E-14 2 7.40173231E+03-2.05205444E+01 3.72047209E+00-9.49274346E-03 1.21925419E-04 3 -1.56493566E-07 6.25256957E-11 1.03256971E+04 9.61787123E+00 1.18104951E+04 4 C3H7NO2 Nitropro T03/10C 3.H 7.N 1.O 2.G 200.000 6000.000 1000. 1 1.25913697E+01 2.14599944E-02-8.04391853E-06 1.32784864E-09-8.05432213E-14 2 -2.14264373E+04-3.77098406E+01 2.69121150E+00 2.87281396E-02 3.11819811E-05 3 -6.31529355E-08 2.78063542E-11-1.76928351E+04 1.83188044E+01-1.54497581E+04 4 C3H7NO3 NPN T03/10C 3.H 7.N 1.O 3.G 200.000 6000.000 1000. 1 1.33160310E+01 2.33549847E-02-8.72301675E-06 1.43850757E-09-8.72316125E-14 2 -2.84259961E+04-4.06290950E+01 4.69954084E+00 1.74527499E-02 6.53066388E-05 3 -9.90514748E-08 4.08918201E-11-2.46082552E+04 1.10308152E+01-2.20308256E+04 4 C3H7NO3 amino acidT04/06C 3.H 7.N 1.O 3.G 200.000 6000.000 1000. 1 1.45755473E+01 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4.83906364E+00 8.79657457E-03 6.09136620E-05 3 -8.20740088E-08 3.24132066E-11-5.11431023E+03 2.93265988E+00-2.88928632E+03 4 SB(CH3)3 T04/09SB 1.C 3.H 9. 0.G 200.000 6000.000 1000. 1 1.06182218E+01 2.18958190E-02-7.80204951E-06 1.25201509E-09-7.46171333E-14 2 -1.74686603E+02-2.48860995E+01 6.79004650E+00 1.80286318E-02 2.81660699E-05 3 -4.64556708E-08 1.93603118E-11 1.63764483E+03-1.51504424E+00 4.62959333E+03 4 C3N2O NCO-CO-CN T 6/03C 3.N 2.O 1. 0.G 200.000 6000.000 1000. 1 1.02505353E+01 5.52056426E-03-2.08011128E-06 3.46449568E-10-2.11883184E-14 2 2.60628607E+04-2.36322120E+01 2.90255868E+00 3.60774698E-02-5.74096105E-05 3 4.90465390E-08-1.66007074E-11 2.77164324E+04 1.21451730E+01 2.97672382E+04 4 C3O2 T 8/11C 3.O 2. 0. 0.G 200.000 6000.000 1000. 1 8.46176549E+00 4.81552009E-03-1.80930446E-06 3.00786689E-10-1.83722057E-14 2 -1.45616982E+04-1.70606251E+01 2.19668764E+00 3.14552691E-02-5.07457314E-05 3 4.35792790E-08-1.47351087E-11-1.31806283E+04 1.32984840E+01-1.14967689E+04 4 C3O2+ 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2.61118917E+01-1.20772000E+05 4 C4F6 CycloButene T 3/10C 4.F 6. 0. 0.G 200.000 6000.000 1000. 1 1.94761995E+01 8.60283974E-03-3.33982956E-06 5.66997359E-10-3.51291813E-14 2 -1.53043922E+05-7.06668843E+01 4.23810154E+00 4.97999689E-02-4.01138765E-05 3 9.85389233E-09 1.49299155E-12-1.48773721E+05 8.30639953E+00-1.45630903E+05 4 C4F8 CY T11/94C 4F 8 0 0G 298.150 5000.000 1000. 1 0.25859659E+02 0.14057850E-01-0.86342611E-05 0.18743110E-08-0.13985280E-12 2 -0.19308325E+06-0.10861981E+03-0.64087603E+01 0.11778844E+00-0.15735373E-03 3 0.11577968E-06-0.37112295E-10-0.18418883E+06 0.56186329E+02-0.18204320E+06 4 C4F10 T12/94C 4F 10 0 0G 298.150 5000.000 1000. 1 0.30442529E+02 0.87222991E-02-0.36625862E-05 0.67841011E-09-0.46225435E-13 2 -0.26830628E+06-0.12239409E+03-0.43510861E+00 0.11003166E+00-0.12712106E-03 3 0.66741713E-07-0.13106885E-10-0.26083419E+06 0.32565014E+02-0.25707075E+06 4 C4H T11/07C 4.H 1. 0. 0.G 200.000 6000.000 1000. 1 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 C4H2 butadiyne T07/04C 4.H 2. 0. 0.G 200.000 6000.000 1000. 1 8.68978130E+00 6.69732229E-03-2.34774865E-06 3.72759231E-10-2.20554548E-14 2 5.19942624E+04-2.20010465E+01-5.84768273E-01 5.33506727E-02-9.50805952E-05 3 8.37959674E-08-2.80912179E-11 5.36111160E+04 2.09878997E+01 5.51203407E+04 4 C4H2+ DiAcetyle T08/11C 4.H 2.E -1. 0.G 298.150 6000.000 1000. 1 8.19034632E+00 7.15045487E-03-2.51397980E-06 4.00072200E-10-2.37136603E-14 2 1.71020794E+05-2.01927994E+01-4.16885014E-01 4.40017120E-02-6.60486020E-05 3 5.12936696E-08-1.56267147E-11 1.72777805E+05 2.11161200E+01 1.74119702E+05 4 C4H2N2 Fumaroni T05/04C 4.H 2.N 2. 0.G 200.000 6000.000 1000. 1 1.02609796E+01 1.05849090E-02-3.83686580E-06 6.23219249E-10-3.74697958E-14 2 3.56975913E+04-2.56899378E+01 3.08972201E+00 3.01705916E-02-2.22304023E-05 3 6.22606240E-09 3.38798598E-13 3.77312220E+04 1.14967588E+01 3.98094704E+04 4 C4H3 E-1yl RadicalT06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 C4H3 i-2yl Rad T06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 C4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 C4H4 CYbutadiene T10/06C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 6.15799403E+00 1.38046928E-02-4.89065781E-06 7.82030467E-10-4.64999095E-14 2 4.88765056E+04-1.02472098E+01 1.66450475E+00 1.28883888E-02 3.00130083E-05 3 -5.09682379E-08 2.22098957E-11 5.06798795E+04 1.59431761E+01 5.19239258E+04 4 C4H4N2 PYRAZINE T 9/96C 4H 4N 2 0G 200.000 6000.000 1000. 1 0.10551339D+02 0.16036746D-01-0.58863657D-05 0.96422235D-09-0.58315531D-13 2 0.18418344D+05-0.33943388D+02 0.13116930D+01 0.14100415D-01 0.64443831D-04 3 -0.10163885D-06 0.43390536D-10 0.22143754D+05 0.19991866D+02 0.23550540D+05 4 C4H4N2 PYRIMIDINE T 9/96C 4H 4N 2 0G 200.000 6000.000 1000. 1 0.10431658D+02 0.16150995D-01-0.59292286D-05 0.97133853D-09-0.58749686D-13 2 0.18552038D+05-0.33249214D+02 0.16371390D+01 0.11977423D-01 0.68383238D-04 3 -0.10465037D-06 0.44218587D-10 0.22212482D+05 0.18656416D+02 0.23651183D+05 4 C4H4N2 SUCCINONITRT12/03C 4.H 4.N 2. 0.G 200.000 6000.000 1000. 1 1.14626097E+01 1.43425847E-02-5.26374167E-06 8.61140761E-10-5.20073439E-14 2 2.02962879E+04-3.23404065E+01 2.92554100E+00 2.74517845E-02 9.39908894E-06 3 -3.65605156E-08 1.81346873E-11 2.31092217E+04 1.41181715E+01 2.52209691E+04 4 C4H4O Furan T05/10C 4.H 4.O 1. 0.G 200.000 6000.000 1000. 1 9.38934815E+00 1.40291272E-02-5.07755291E-06 8.24137746E-10-4.95320289E-14 2 -8.61901204E+03-2.79176954E+01 8.47468962E-01 1.31773848E-02 5.99735711E-05 3 -9.71562635E-08 4.22733668E-11-5.30444911E+03 2.14931050E+01-4.10826086E+03 4 C4H4O Vin-KETENE A 1/05C 4.H 4.O 1. 0.G 200.000 6000.000 1000. 1 9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2 -1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4 C4H4O2 1,4-Dioxin T08/10C 4.H 4.O 2. 0.G 200.000 6000.000 1000. 1 1.11010783E+01 1.50837927E-02-5.43680529E-06 8.80150287E-10-5.28067550E-14 2 -1.54889120E+04-3.59168913E+01 1.13901852E+00 2.39994474E-02 3.49181376E-05 3 -7.06337202E-08 3.21525259E-11-1.19989261E+04 1.95920771E+01-1.04085335E+04 4 C4H4O4 Fumaric aciT04/08C 4.H 4.O 4. 0.G 200.000 6000.000 1000. 1 1.63596469E+01 1.74069688E-02-7.23104347E-06 1.26982445E-09-8.01884420E-14 2 -9.09464916E+04-5.63401539E+01 8.82980493E-02 5.96583204E-02-4.66648829E-05 3 1.55590075E-08-9.15534755E-13-8.60614319E+04 2.89696859E+01-8.37654462E+04 4 C4H4S Thiophene T11/08C 4.H 4.S 1. 0.G 200.000 6000.000 1000. 1 1.03361826E+01 1.31485053E-02-4.75133341E-06 7.70340569E-10-4.62622484E-14 2 9.27498508E+03-3.14802901E+01-5.33957207E-01 3.04279352E-02 1.57128978E-05 3 -5.21636551E-08 2.60142121E-11 1.27054036E+04 2.72259765E+01 1.39466499E+04 4 C4H5 E-1,3-en-1-ylT05/04C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2 4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4 C4H5 1,3-Butadi T05/04C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 C4H5 1-Butayn-3yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 9.21572256E+00 1.34939872E-02-4.82517726E-06 7.76676426E-10-4.64039105E-14 2 3.43129071E+04-2.25232815E+01 2.15189267E+00 3.05033422E-02-1.64053256E-05 3 -1.54978415E-11 2.38039347E-12 3.64447930E+04 1.47100046E+01 3.82983108E+04 4 C4H5 2-Butayn-1yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14 2 3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05 3 -3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04 4 C4H5+ CH3CC=CH2*+ T 1/12C 4.H 5.E -1. 0.G 298.150 6000.000 1000. 1 7.48130136E+00 1.48762497E-02-5.28011858E-06 8.45294965E-10-5.03001946E-14 2 1.26869750E+05-1.24328585E+01 4.55613562E+00 1.39573025E-02 1.35058238E-05 3 -2.35022920E-08 9.35545723E-12 1.28198153E+05 5.06386948E+00 1.30254218E+05 4 C4H5N Pyrole cy T05/10C 4.H 5.N 1. 0.G 200.000 6000.000 1000. 1 9.77286255E+00 1.61108953E-02-5.76890986E-06 9.29714469E-10-5.56031571E-14 2 8.26312630E+03-2.96668908E+01 3.85608019E-01 1.89432671E-02 5.26739469E-05 3 -9.14600777E-08 4.04462150E-11 1.17503271E+04 2.37953089E+01 1.30109892E+04 4 C4H5N Cy-C3H5-CN T09/10C 4.H 5.N 1. 0.G 200.000 6000.000 1000. 1 9.60415450E+00 1.64051716E-02-5.90335117E-06 9.54135101E-10-5.71659577E-14 2 1.75974827E+04-2.64409219E+01 2.25946129E+00 1.66431512E-02 4.50395841E-05 3 -7.61575409E-08 3.32182884E-11 2.04650358E+04 1.59700026E+01 2.21415333E+04 4 C4H5O EtKetene T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.01609345E+01 1.47617667E-02-5.26038876E-06 8.40483800E-10-4.98773502E-14 2 1.00765901E+04-2.20897851E+01 3.64261700E+00 3.04101030E-02-1.44227704E-05 3 -3.09264575E-09 3.91561502E-12 1.20150506E+04 1.21896816E+01 1.43210431E+04 4 C4H5O EtKetene-2 T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 1000. 1 9.18017936E+00 1.57953829E-02-5.67758392E-06 9.12744142E-10-5.43932619E-14 2 4.08859688E+03-1.69925107E+01 6.24331617E+00 9.70875403E-03 3.13675787E-05 3 -4.51741386E-08 1.80108189E-11 5.62906522E+03 1.70466029E+00 8.11839447E+03 4 C4H5O2 E-Crotoat T12/11C 4.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.07322448E+01 1.73130297E-02-6.28874865E-06 1.01899887E-09-6.10775242E-14 2 -1.97374343E+04-2.51812280E+01 6.52223781E+00 2.60860282E-03 6.93596600E-05 3 -9.28991666E-08 3.71231132E-11-1.73486469E+04 2.79070012E+00-1.48413691E+04 4 C4H5O2 MeAcrylatR T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.15665012E+01 1.63091682E-02-5.83672624E-06 9.36399742E-10-5.57705027E-14 2 -1.17442606E+04-3.02232356E+01 4.90339692E+00 2.03985323E-02 2.46764740E-05 3 -4.83908812E-08 2.13320504E-11-9.24264901E+03 7.55336556E+00-6.74159367E+03 4 C4H5O2 2MeAcrylat T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.14690690E+01 1.60272956E-02-5.78583503E-06 9.33383554E-10-5.57684757E-14 2 -1.16937454E+04-2.66593239E+01 5.43293120E+00 2.52565596E-02 1.51671179E-06 3 -1.89253734E-08 9.30731552E-12-9.61434944E+03 6.43511609E+00-6.89155224E+03 4 C4H6 1-butyne L10/93C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 7.81179394E+00 1.79733772E-02-6.61044149E-06 1.05501491E-09-6.19297169E-14 2 1.61770171E+04-1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06 3 -2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04 4 C4H6 Dime acetylenA 1/05C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14 2 1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 3 -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 4 C4H6 1,3-butadienT05/04C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2 9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 4 C4H6 1,2-butadi T07/04C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14 2 1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 3 -4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 4 C4H6,cyclo- g 8/00C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 7.84858086E+00 1.80812930E-02-6.53186893E-06 1.05842182E-09-6.35254402E-14 2 1.46153466E+04-2.08980502E+01 2.91633480E+00-3.20585234E-03 1.00263587E-04 3 -1.34248191E-07 5.46670225E-11 1.74732235E+04 1.24816831E+01 1.88465706E+04 4 C4H6Cl2 1,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 1000. 1 1.40516768E+01 1.60921842E-02-5.80441963E-06 9.39283307E-10-5.63156326E-14 2 -1.22360631E+04-4.07945919E+01 4.62931051E+00 2.13073668E-02 4.38338745E-05 3 -8.04356336E-08 3.58874909E-11-8.81241814E+03 1.23974998E+01-6.23988666E+03 4 C4H6Cl2 3,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 1000. 1 1.40848232E+01 1.62550619E-02-5.81516500E-06 9.32238501E-10-5.54701708E-14 2 -1.24076239E+04-4.17350351E+01 4.06180136E+00 2.62058396E-02 3.31510353E-05 3 -7.07152661E-08 3.26980783E-11-8.98755786E+03 1.37617837E+01-6.44318619E+03 4 C4H6O H3CCH2CH=C T05/08C 4.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.01126741E+01 1.75781585E-02-6.32511961E-06 1.01861813E-09-6.07899499E-14 2 -1.52164935E+04-2.56209931E+01 3.23610490E+00 2.32108989E-02 2.16181248E-05 3 -4.71002349E-08 2.13586475E-11-1.27248836E+04 1.29610596E+01-1.06203877E+04 4 C4H6O 2.5-DHFuran T09/10C 4.H 6.O 1. 0.G 200.000 6000.000 1000. 1 8.76789044E+00 1.99199650E-02-7.19167907E-06 1.16503221E-09-6.99166946E-14 2 -1.23841349E+04-2.43387951E+01 3.77769723E+00-4.57592207E-03 1.08978332E-04 3 -1.43152616E-07 5.75638012E-11-9.31666661E+03 1.02405734E+01-7.68663457E+03 4 C4H6O2 Crotonic acT12/11C 4.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.25067898E+01 1.79507069E-02-6.45643374E-06 1.04141105E-09-6.22628191E-14 2 -4.92096261E+04-3.74168332E+01 3.40323244E+00 2.69846381E-02 2.63698041E-05 3 -5.87466892E-08 2.69692257E-11-4.60243863E+04 1.31927575E+01-4.36807162E+04 4 C4H6O2 MeAcrylat T04/08C 4.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.15357535E+01 1.89931329E-02-6.93407171E-06 1.12351670E-09-6.72766756E-14 2 -1.41825164E+04-3.01820028E+01 5.96485777E+00 1.07555138E-02 5.46329832E-05 3 -7.82888217E-08 3.15865217E-11-1.14928378E+04 4.31180328E+00-8.89348861E+03 4 C4H6O2 Diacetyl T06/07C 4.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.09593258E+01 1.91581931E-02-6.91564891E-06 1.11637904E-09-6.67442669E-14 2 -4.41133570E+04-2.76255199E+01 5.68608133E+00 1.55041261E-02 3.82143597E-05 3 -5.99462856E-08 2.47932233E-11-4.17627426E+04 4.02905494E+00-3.91474663E+04 4 C4H6O4 Succinic acT05/07C 4.H 6.O 4. 0.G 200.000 6000.000 1000. 1 1.67631017E+01 1.78578040E-02-6.52751917E-06 1.06243890E-09-6.38773854E-14 2 -1.05463563E+05-5.26829332E+01 3.85820739E+00 3.29418953E-02 3.48422115E-05 3 -7.99212554E-08 3.73708892E-11-1.01131654E+05 1.83278348E+01-9.83496321E+04 4 CH3-CO-O-O-CO-CH3 T 8/03C 4.H 6.O 4. 0.G 200.000 6000.000 1000. 1 1.47808728E+01 2.21808904E-02-8.32215014E-06 1.39901235E-09-8.64737754E-14 2 -6.68299981E+04-4.65855726E+01 3.60213807E+00 3.52492892E-02 2.10387409E-05 3 -5.57591215E-08 2.58211049E-11-6.28644087E+04 1.54613635E+01-6.01358348E+04 4 C4H6S 2,5-dihydro T11/08C 4.H 6.S 1. 0.G 200.000 6000.000 1000. 1 9.89336841E+00 1.87378997E-02-6.72430231E-06 1.08492918E-09-6.49267637E-14 2 5.44631693E+03-2.87652992E+01 1.98862196E+00 1.54518509E-02 5.98446831E-05 3 -9.50791936E-08 4.07210059E-11 8.68827016E+03 1.76985354E+01 1.03280188E+04 4 C4H7 tt-1buten- T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.15646382E+00 1.90308835E-02-6.73262214E-06 1.07333098E-09-6.36886441E-14 2 2.55826427E+04-1.61428872E+01 4.19857522E+00 1.19616999E-02 4.23864923E-05 3 -6.30299109E-08 2.59475110E-11 2.75256555E+04 8.57181248E+00 2.95712937E+04 4 C4H7 trans-1-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.16688868E+00 1.95680375E-02-6.95694878E-06 1.11504166E-09-6.64079384E-14 2 2.37537003E+04-1.77041242E+01 3.77145965E+00 1.46544157E-02 3.70080802E-05 3 -5.72714455E-08 2.36641011E-11 2.58014506E+04 9.11906641E+00 2.78022108E+04 4 C4H7 trans-2-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 7.26612168E+00 1.99858497E-02-7.12030976E-06 1.14276142E-09-6.81206632E-14 2 2.31915554E+04-1.09941637E+01 7.61389036E+00-9.06922602E-03 8.28486476E-05 3 -9.61203624E-08 3.59333528E-11 2.44971584E+04-5.90519467E+00 2.69231159E+04 4 C4H7 3-buten-1-ylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 C4H7 1-meth-allylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14 2 1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 3 -8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 4 C4H7 2-me-allyl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 C4H7 cyclobutyl T05/04C 4.H 7. 0. 0.G 250.000 6000.000 1000. 1 8.09128993E+00 2.02621283E-02-7.25107191E-06 1.16753044E-09-6.97639239E-14 2 2.33277928E+04-1.99030399E+01 4.52750826E+00-8.02608115E-03 1.13185713E-04 3 -1.46032732E-07 5.85457045E-11 2.59670561E+04 7.19739565E+00 2.76992393E+04 4 C4H7N PropylCN T09/06C 4.H 7.N 1. 0.G 200.000 6000.000 1000. 1 8.96494234E+00 2.16248629E-02-7.71881823E-06 1.24052526E-09-7.40237300E-14 2 -7.38290969E+02-2.18539222E+01 4.02079224E+00 1.60805272E-02 4.09261486E-05 3 -6.26541547E-08 2.56641753E-11 1.58906826E+03 8.38458597E+00 3.75247609E+03 4 C4H7O *(CH2)3CHO T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.03339303E+01 1.95406168E-02-7.01164426E-06 1.12731154E-09-6.72051720E-14 2 -4.49324110E+03-2.21268017E+01 3.72145037E+00 2.17170204E-02 3.04529867E-05 3 -5.70409297E-08 2.50724815E-11-1.94305028E+03 1.57463647E+01 2.99917133E+02 4 C4H7O 2-butyralde T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.05968164E+01 1.93388704E-02-6.93657895E-06 1.11140134E-09-6.60574246E-14 2 -6.29501979E+03-2.47981906E+01 4.53554990E+00 2.21540138E-02 2.38721232E-05 3 -4.74854048E-08 2.09681697E-11-3.96853622E+03 9.79243942E+00-1.50461783E+03 4 C4H7O CH3CH2CH2CO T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.00105295E+01 1.98395297E-02-7.11454833E-06 1.14179895E-09-6.80013431E-14 2 -1.08143148E+04-2.20758020E+01 4.67182109E+00 1.85568374E-02 3.19008707E-05 3 -5.45881995E-08 2.32679788E-11-8.57409637E+03 9.32034297E+00-6.17144919E+03 4 C4H7O 2-Butanone A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 1000. 1 9.85652328E+00 1.98872938E-02-7.08691627E-06 1.13373982E-09-6.73665286E-14 2 -1.37492202E+04-2.22301667E+01 5.97007491E+00 9.72931391E-03 5.08157852E-05 3 -7.16606546E-08 2.88687546E-11-1.16733080E+04 2.85386447E+00-9.13992430E+03 4 C4H7O 2-Methyl-A A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.02561681E+01 2.00758775E-02-7.17606810E-06 1.15056131E-09-6.84810174E-14 2 1.87761041E+03-2.60316687E+01 3.43287860E+00 2.32281283E-02 2.72682151E-05 3 -5.29221716E-08 2.32310074E-11 4.50163234E+03 1.29269253E+01 6.70485886E+03 4 C4H7O2 Butyrat T08/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000. 1 1.21751262E+01 2.12748651E-02-7.89116907E-06 1.29147689E-09-7.78400691E-14 2 -3.39467562E+04-3.27172956E+01 6.22878287E+00 4.68404358E-03 8.48457388E-05 3 -1.15185700E-07 4.61995939E-11-3.07534973E+04 5.83732343E+00-2.81444049E+04 4 C4H7O2 MePropionatT03/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000. 1 1.20002784E+01 2.12123754E-02-7.60895232E-06 1.22313368E-09-7.29192604E-14 2 -3.30234368E+04-3.13294561E+01 5.43532606E+00 2.06635822E-02 3.63773111E-05 3 -6.19605074E-08 2.62382040E-11-3.03124900E+04 7.05872262E+00-2.75621832E+04 4 C4H7O2 EtAcetat R T03/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000. 1 1.16984062E+01 2.10248619E-02-7.55756577E-06 1.21709883E-09-7.26550518E-14 2 -3.38378080E+04-2.89274491E+01 5.38956137E+00 1.82580893E-02 4.29217298E-05 3 -6.95887493E-08 2.93295149E-11-3.11509807E+04 8.43103849E+00-2.84770311E+04 4 C4H7O2 Peroxy Rad T11/10C 4.H 7.O 2. 0.G 200.000 6000.000 1000. 1 1.19563890E+01 2.12302362E-02-7.58495627E-06 1.21288394E-09-7.20350244E-14 2 1.74945515E+03-3.18284445E+01 5.17587493E+00 1.58940826E-02 5.55943784E-05 3 -8.59247614E-08 3.60029433E-11 4.70768346E+03 8.78331085E+00 7.29567948E+03 4 1-C4H8 1-buten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 1000. 1 7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14 2 -4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05 3 -7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00 4 C4H8 Isobuten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 1000. 1 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 C4H8,tr2-butene T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 1000. 1 7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2 -5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3 -8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03 4 C4H8,cis2-buten T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 1000. 1 7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2 -5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3 -1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02 4 C4H8 Cyclobutan T01/12C 4.H 8. 0. 0.G 200.000 6000.000 1000. 1 8.06072102E+00 2.32104760E-02-8.36819112E-06 1.35405859E-09-8.11852286E-14 2 -1.27626185E+03-2.43229092E+01 3.14396651E+00-5.04251513E-03 1.20644999E-04 3 -1.58410000E-07 6.38394284E-11 1.91948331E+03 1.06617564E+01 3.41571542E+03 4 MUSTARD S(CH2CH2 S03/01CL 2.S 1.C 4.H 8.G 200.000 6000.000 1000. 1 1.61928145E+01 2.41315425E-02-8.73508032E-06 1.41727945E-09-8.51392369E-14 2 -2.22775039E+04-5.17666230E+01 7.43521829E+00 1.61310615E-02 7.70227933E-05 3 -1.16433505E-07 4.87658485E-11-1.84131265E+04 9.21100356E-01-1.50059210E+04 4 beta HMX 198-54 T12/08C 4.H 8.N 8.O 8.G 273.000 544.000 273. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.98869801E+01-1.81294709E-01 1.61616632E-03 3 -3.42368774E-06 2.30310100E-09 2.53647932E+03-6.68953236E+01 9.00757832E+03 4 C4H8N8O8 HMX T 6/98C 4H 8N 8O 8G 200.000 6000.000 1000. 1 3.44746335E+01 4.64515729E-02-1.79061365E-05 2.98652447E-09-1.81854443E-13 2 7.27250557E+03-1.48183270E+02 8.14013076E+00 8.33153720E-02 2.72627839E-05 3 -9.98161338E-08 4.69225870E-11 1.63985782E+04-3.22778664E+00 2.25944283E+04 4 C4H8O CyButanol T12/11C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.10669712E+01 2.29962488E-02-8.24650325E-06 1.32989364E-09-7.95601986E-14 2 -2.31036106E+04-3.71471458E+01 2.51167056E+00 1.25857885E-02 8.72467325E-05 3 -1.29991578E-07 5.47144370E-11-1.93025899E+04 1.46899444E+01-1.74545733E+04 4 C4H8O Methyl Al T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.05847949E+01 2.25064337E-02-7.95991069E-06 1.27168200E-09-7.55781638E-14 2 -2.45297393E+04-3.10486089E+01 3.74727997E+00 1.98199995E-02 4.63745935E-05 3 -7.56066224E-08 3.19921712E-11-2.16544825E+04 9.31161697E+00-1.93808867E+04 4 C4H8O n-Butanal T05/09C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.02351219E+01 2.32201057E-02-8.46144199E-06 1.37589764E-09-8.27046434E-14 2 -3.00345804E+04-2.82583105E+01 5.30068149E+00 5.00213349E-03 8.12219686E-05 3 -1.07815910E-07 4.25781054E-11-2.71198341E+04 4.93592991E+00-2.47924787E+04 4 C4H8O 2-Butanone T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 9.29655016E+00 2.29172746E-02-8.22048591E-06 1.32404838E-09-7.91751980E-14 2 -3.34442311E+04-2.04993263E+01 6.61978185E+00 8.51847835E-03 5.10322077E-05 3 -6.58433042E-08 2.49110484E-11-3.15251691E+04-1.09485469E+00-2.88403536E+04 4 C4H8O DiMethylOxyrT 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.03381768E+01 2.25389675E-02-8.02838070E-06 1.28860864E-09-7.68280865E-14 2 -2.17087991E+04-3.13135418E+01 3.97206991E+00 1.28761957E-02 6.71545910E-05 3 -9.89399808E-08 4.09976684E-11-1.87300487E+04 7.87415863E+00-1.65563315E+04 4 C4H8O EthylOxyran T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 9.75283779E+00 2.36899014E-02-8.50522197E-06 1.36844358E-09-8.16432018E-14 2 -1.90579489E+04-2.69575674E+01 4.93938398E+00 5.44816194E-04 1.01222605E-04 3 -1.34563349E-07 5.40808612E-11-1.60974477E+04 6.34373652E+00-1.39466499E+04 4 C4H8O T.H.Furan T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 1000. 1 8.52314436E+00 2.53937207E-02-9.13771313E-06 1.47688935E-09-8.84863061E-14 2 -2.69910756E+04-2.26085127E+01 4.92991348E+00-1.44756509E-02 1.47355465E-04 3 -1.83987883E-07 7.23457096E-11-2.37481979E+04 7.54847096E+00-2.19493045E+04 4 C4H8O2 ButyricacidT12/07C 4.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.04116580E+01 2.47964316E-02-8.90592565E-06 1.43428158E-09-8.56419203E-14 2 -6.01225120E+04-2.47412226E+01 6.55568876E+00 1.19881222E-03 9.25041110E-05 3 -1.19593964E-07 4.69861556E-11-5.74283767E+04 3.36226959E+00-5.48174043E+04 4 C4H8O2 MePropionatT04/08C 4.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.09539815E+01 2.44966225E-02-8.96191189E-06 1.45661700E-09-8.74354595E-14 2 -5.80572543E+04-2.67742507E+01 8.25439308E+00-3.71521054E-03 9.70927163E-05 3 -1.19375682E-07 4.56016566E-11-5.55330358E+04-4.08647602E+00-5.25936898E+04 4 C4H8O2 EtAcetate T04/08C 4.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.11409955E+01 2.42676215E-02-8.89093834E-06 1.44739127E-09-8.69916107E-14 2 -5.94746508E+04-2.76137226E+01 7.91861014E+00-2.11384457E-03 9.52777702E-05 3 -1.19124574E-07 4.59201168E-11-5.68428655E+04-2.36828355E+00-5.39478459E+04 4 C4H8O2 DIOXANE T08/10C 4.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.02352063E+01 2.67549289E-02-9.67777193E-06 1.56965360E-09-9.42737070E-14 2 -4.12088388E+04-3.27953128E+01 4.81264907E+00-3.85996047E-03 1.25371790E-04 3 -1.60862406E-07 6.33256703E-11-3.75713315E+04 6.04152756E+00-3.54883489E+04 4 (CH3COOH)2 g10/00C 4.H 8.O 4. 0.G 200.000 6000.000 1000. 1 1.58244708E+01 2.61835690E-02-9.46100863E-06 1.53338095E-09-9.20479892E-14 2 -1.19039137E+05-5.11094706E+01 7.75423757E+00 1.38948935E-02 8.32892300E-05 3 -1.20015842E-07 4.90658451E-11-1.15185585E+05-1.22178403E+00-1.11734228E+05 4 C4H7OOH Peroxyb T10/10C 4.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.23449349E+01 2.32241072E-02-8.22713027E-06 1.31256352E-09-7.78987618E-14 2 -1.49883358E+04-3.58515122E+01 5.27333099E+00 1.57485303E-02 6.47366187E-05 3 -9.82551926E-08 4.10732892E-11-1.18384917E+04 6.89255444E+00-9.16911087E+03 4 C4H8O4 TetraoxocanT08/10C 4.H 8.O 4. 0.G 200.000 6000.000 1000. 1 1.38494041E+01 2.90890672E-02-1.05689308E-05 1.71946174E-09-1.03497218E-13 2 -8.36302448E+04-5.20172669E+01 4.99011868E+00 7.32281766E-03 1.16909832E-04 3 -1.58639611E-07 6.34023474E-11-7.89921564E+04 4.78393972E+00-7.64295536E+04 4 C4H8S T.H.ThiophenT12/08C 4.H 8.S 1. 0.G 200.000 6000.000 1000. 1 1.02696493E+01 2.41008508E-02-8.73270921E-06 1.41781806E-09-8.52094006E-14 2 -9.20597351E+03-3.25083123E+01 2.89632259E+00 6.93464131E-03 9.84297681E-05 3 -1.37728696E-07 5.64383636E-11-5.48845393E+03 1.42610729E+01-3.69260389E+03 4 C4H8S2 1,4 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 1000. 1 1.36035994E+01 2.38171528E-02-8.63455910E-06 1.40243604E-09-8.43096962E-14 2 -4.06698772E+03-4.84024339E+01 1.50684735E+00 3.27456206E-02 4.42732257E-05 3 -8.78680591E-08 3.94466849E-11 3.41027027E+02 1.96506917E+01 2.48186460E+03 4 C4H8S2 1,3 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 1000. 1 1.37486800E+01 2.37867756E-02-8.64663894E-06 1.40686533E-09-8.46779000E-14 2 -6.01100101E+03-4.83676338E+01 1.60566748E+00 3.27218724E-02 4.42608024E-05 3 -8.77308337E-08 3.93534955E-11-1.57456059E+03 1.99775306E+01 5.94802099E+02 4 C4H9 n-butyl T 7/04C 4.H 9. 0. 0.G 200.000 6000.000 1000. 1 8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2 5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 4 C4H9 s-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000. 1 7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2 4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 4 C4H9 isobutyl rad T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000. 1 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 C4H9 t-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000. 1 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 C4H9N PYRROLIDINE T 3/95C 4H 9N 1 0G 200.000 6000.000 1000. 1 0.91914472E+01 0.27301993E-01-0.98874802E-05 0.16049052E-08-0.96462592E-13 2 -0.59280463E+04-0.26546544E+02 0.55475933E+01-0.20299796E-01 0.17343060E-03 3 -0.21528524E-06 0.84721240E-10-0.23303304E+04 0.56593427E+01-0.43177529E+03 4 C4H9NO2 Nitrobuta T03/10C 4.H 9.N 1.O 2.G 200.000 6000.000 1000. 1 1.52439466E+01 2.59500266E-02-9.64091731E-06 1.58616053E-09-9.60738078E-14 2 -2.56531104E+04-5.07309690E+01 5.92127330E+00 1.42652956E-02 8.76812279E-05 3 -1.26031555E-07 5.12069009E-11-2.12849527E+04 6.40492979E+00-1.83357057E+04 4 C4H9O N-Butoxy R T09/08C 4.H 9.O 1. 0.G 200.000 6000.000 1000. 1 1.21282441E+01 2.43644908E-02-9.02471630E-06 1.47949540E-09-8.93697147E-14 2 -1.29796240E+04-3.75312729E+01 5.61811041E+00 2.13096414E-03 1.02735847E-04 3 -1.34293799E-07 5.26670215E-11-9.21420279E+03 5.86104936E+00-6.77730858E+03 4 C4H9O i-butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000. 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 C4H9O s-butoxy r A09/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000. 1 1.23515300E+01 2.40070435E-02-8.82800485E-06 1.44359362E-09-8.71114711E-14 2 -1.46466302E+04-4.13524913E+01 4.43662987E+00 1.00289940E-02 8.56583118E-05 3 -1.18678067E-07 4.74411822E-11-1.07133878E+04 8.21507294E+00-8.40019580E+03 4 C4H9O T butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000. 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 C4H9O DiEthyl Et T10/08C 4.H 9.O 1. 0.G 200.000 5500.000 1000. 1 1.33292067E+01 2.28925015E-02-8.51539529E-06 1.39549269E-09-8.42277527E-14 2 -1.17645208E+04-4.17555561E+01 7.25385574E+00-7.50391483E-04 1.04998125E-04 3 -1.35170908E-07 5.26868970E-11-8.11818812E+03-5.73033003E-01-5.30340044E+03 4 C4H9O DiEthyl BetaT10/08C 4.H 9.O 1. 0.G 200.000 6000.000 1000. 1 1.17735588E+01 2.36954008E-02-8.70340188E-06 1.41497549E-09-8.48927579E-14 2 -1.46946301E+04-3.19315970E+01 6.88402122E+00 4.32667269E-03 8.55198503E-05 3 -1.13676952E-07 4.50420487E-11-1.17808854E+04 1.18347495E+00-8.98392713E+03 4 C4H9O2 n-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14 2 -1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04 3 -1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03 4 C4H9O2 s-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14 2 -1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05 3 -1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04 4 C4H9O2 tert-Buty T04/08C 4.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.34566146E+01 2.40864396E-02-8.56308159E-06 1.36853372E-09-8.12706683E-14 2 -1.89690450E+04-4.18792381E+01 4.45494881E+00 2.89185105E-02 3.68274347E-05 3 -7.18116292E-08 3.18779709E-11-1.56103943E+04 9.17831465E+00-1.27983095E+04 4 C4H10 n-butane g12/00C 4.H 10. 0. 0.G 200.000 6000.000 1000. 1 9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2 -2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3 -1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04 4 C4H10 isobutane g 8/00C 4.H 10. 0. 0.G 200.000 6000.000 1000. 1 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4 C4H10FO2P SARIN T 9/96C 4H 10F 2O 2G 200.000 6000.000 1000. P 1 1 0.18578606E+02 0.30137329E-01-0.10920099E-04 0.17729267E-08-0.10654834E-12 2 -0.12429242E+06-0.68579536E+02 0.52448929E+01 0.45868801E-01 0.21805453E-04 3 -0.61857475E-07 0.28400543E-10-0.11952678E+06 0.55156043E+01-0.11584048E+06 4 C4H10N2 1,4-PIPE A03/05C 4.H 10.N 2. 0.G 200.000 6000.000 1000. 1 1.04879953E+01 3.14741038E-02-1.12833865E-05 1.81933575E-09-1.08829314E-13 2 -2.32285856E+03-3.70632811E+01 3.22862722E+00 3.00564238E-03 1.30125796E-04 3 -1.73154524E-07 6.91836772E-11 1.91930968E+03 1.18480207E+01 3.85564609E+03 4 C4H10O n-butanol T12/11C 4.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.14453981E+01 2.62486637E-02-9.53749303E-06 1.54602549E-09-9.27155225E-14 2 -3.89733289E+04-3.20184204E+01 5.25534724E+00 8.39981052E-03 9.32469281E-05 3 -1.31426669E-07 5.41344618E-11-3.57225870E+04 7.96501594E+00-3.31926957E+04 4 2-C4H10O 2-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.13423542E+01 2.60390383E-02-9.27545029E-06 1.48476479E-09-8.82869285E-14 2 -4.11542960E+04-3.19576820E+01 5.26000817E+00 1.42000808E-02 7.03427399E-05 3 -1.02395728E-07 4.20953189E-11-3.81584660E+04 6.16846758E+00-3.55200516E+04 4 T-C4H10O T-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.21731391E+01 2.52590102E-02-8.98242713E-06 1.44006810E-09-8.57864665E-14 2 -4.38224452E+04-3.88900882E+01 4.10485167E+00 2.30241147E-02 5.30114070E-05 3 -8.79227908E-08 3.75864213E-11-4.04950482E+04 8.45121309E+00-3.79354916E+04 4 C4H10O DEE DiEth T10/08C 4.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.21148613E+01 2.68657473E-02-1.00091071E-05 1.64819668E-09-9.99138869E-14 2 -3.71097729E+04-3.89453140E+01 7.80073957E+00-1.19288803E-02 1.38604126E-04 3 -1.67409979E-07 6.34537784E-11-3.33822761E+04-4.19210310E+00-3.06630043E+04 4 n-C4H10O2 n-perox T03/09C 4.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14 2 -3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04 3 -1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04 4 C4H10O2 t-perox T02/10C 4.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2 -3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3 -5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4 Sn(CH3)4 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 1000. 1 1.38790401E+01 2.92000977E-02-1.04178179E-05 1.67323152E-09-9.97829904E-14 2 -8.81907052E+03-4.02553679E+01 6.19363827E+00 3.87714034E-02 5.88990229E-06 3 -3.20231048E-08 1.54029293E-11-6.03168664E+03 2.46477535E+00-2.46576166E+03 4 H2Sn(C2H5)2 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 1000. 1 1.53342568E+01 2.85972363E-02-1.03797982E-05 1.67880820E-09-1.00479429E-13 2 -3.20700314E+02-4.91843361E+01 5.22643062E+00 3.83917158E-02 2.00663186E-05 3 -5.18248688E-08 2.32704274E-11 3.44291836E+03 7.61234779E+00 6.79342499E+03 4 C4N2 g 6/01C 4.N 2. 0. 0.G 200.000 6000.000 1000. 1 1.04153519E+01 5.71823954E-03-2.12579288E-06 3.50943265E-10-2.13327917E-14 2 6.00000379E+04-2.67166250E+01 2.17476309E+00 4.76126863E-02-8.98016589E-05 3 8.41509508E-08-2.97993323E-11 6.15242900E+04 1.16619961E+01 6.36477676E+04 4 C5 singlet T 4/09C 5. 0. 0. 0.G 200.000 6000.000 1000. 1 9.57457778E+00 3.86015281E-03-1.47557187E-06 2.48047048E-10-1.52658925E-14 2 1.25601820E+05-2.37138849E+01 3.35872933E+00 3.24350990E-02-5.93058881E-05 3 5.60115450E-08-2.03075453E-11 1.26924549E+05 6.04912423E+00 1.28944731E+05 4 C5Cl6 CycloPer T10/08C 5.CL 6. 0. 0.G 200.000 6000.000 1000. 1 2.39159278E+01 7.18195236E-03-2.79592982E-06 4.75524205E-10-2.94989886E-14 2 -9.97678914E+03-8.68419540E+01 4.61554791E+00 7.67597084E-02-1.04982388E-04 3 7.28115486E-08-2.04564411E-11-5.40175215E+03 8.99054750E+00-1.40717853E+03 4 C5F6 CycloPerF T10/08C 5.F 6. 0. 0.G 200.000 6000.000 1000. 1 2.11652976E+01 9.87525990E-03-3.82244442E-06 6.47724073E-10-4.00808323E-14 2 -1.20271707E+05-7.91397136E+01 3.04486174E+00 6.62763483E-02-7.30154024E-05 3 4.11912388E-08-9.67129009E-12-1.15497133E+05 1.31205110E+01-1.12211781E+05 4 C5F12 FC 41-12 T12/94C 5F 12 0 0G 298.150 5000.000 1000. 1 0.36667427E+02 0.11143649E-01-0.46707310E-05 0.86434283E-09-0.58866364E-13 2 -0.31952055E+06-0.15059131E+03 0.41651260E+00 0.12785646E+00-0.14464730E-03 3 0.74809522E-07-0.14534599E-10-0.31055833E+06 0.32067147E+02-0.30588830E+06 4 C5H T11/07C 5.H 1. 0. 0.G 200.000 6000.000 1000. 1 9.92848338E+00 5.92400914E-03-2.14778074E-06 3.48972978E-10-2.09879567E-14 2 9.98836122E+04-2.52105925E+01 1.01045372E+00 4.79811849E-02-8.36082003E-05 3 7.34960733E-08-2.48468148E-11 1.01604917E+05 1.68900980E+01 1.03433636E+05 4 C5H2 *HC=C=C=C=C T 3/10C 5.H 2. 0. 0.G 200.000 6000.000 1000. 1 1.09572901E+01 8.08126360E-03-3.01049911E-06 4.97347268E-10-3.02394661E-14 2 7.89310758E+04-3.40756403E+01-2.42741060E+00 6.73069275E-02-1.12795825E-04 3 9.67524018E-08-3.23409316E-11 8.16964278E+04 3.00422504E+01 8.31436658E+04 4 C5H2Cl2O 3,4-Cyc T06/03C 5.H 2.O 1.CL 2.G 200.000 6000.000 1000. 1 1.57844051E+01 1.13161217E-02-4.17819275E-06 6.87366689E-10-4.17039260E-14 2 -7.74449233E+03-5.36347657E+01 1.25636860E+00 5.24381406E-02-4.28285490E-05 3 1.08399553E-08 1.86208134E-12-3.81291739E+03 2.10643718E+01-1.46370622E+03 4 C5H2Cl3 1,3,4 Cyc T 6/03C 5.H 2.CL 3. 0.G 200.000 6000.000 1000. 1 1.68990170E+01 1.02613023E-02-3.78469676E-06 6.22286260E-10-3.77437852E-14 2 1.18158638E+04-5.72327613E+01 1.95135592E+00 5.38396460E-02-4.68814466E-05 3 1.40727391E-08 9.77870650E-13 1.57742002E+04 1.92546669E+01 1.83630785E+04 4 C5H2Cl3 VinAllenylT05/07C 5.H 2.CL 3. 0.G 200.000 6000.000 1000. 1 1.80490622E+01 8.98650359E-03-3.45735225E-06 5.82188518E-10-3.58328874E-14 2 4.86865235E+04-5.76751579E+01 1.80193647E+00 7.15385441E-02-1.02932653E-04 3 7.65273630E-08-2.28106218E-11 5.23847266E+04 2.21202594E+01 5.53326981E+04 4 C5H3 T 2/92C 5H 3 0 0G 200.000 6000.000 1000. 1 0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13 2 0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04 3 0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05 4 C5H3 1,4DIYNE3YL T 3/94C 5H 3 0 0G 200.000 6000.000 1000. 1 0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13 2 0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04 3 0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 4 C5H3 CycloPentat T 9/10C 5.H 3. 0. 0.G 200.000 6000.000 1000. 1 9.96855619E+00 1.06986351E-02-3.84712340E-06 6.21851452E-10-3.72710572E-14 2 8.22103989E+04-2.73350070E+01 8.34767122E-01 2.87964224E-02-2.96406087E-07 3 -2.65865472E-08 1.46564120E-11 8.49750849E+04 2.12818722E+01 8.64556425E+04 4 C5H3+ CyPentTrieneT 1/12C 5.H 3.E -1. 0.G 298.150 6000.000 1000. 1 9.64328461E+00 1.09961819E-02-3.95574785E-06 6.39565175E-10-3.83384064E-14 2 1.79119899E+05-2.63993609E+01-1.36301656E+00 4.41938035E-02-4.08975505E-05 3 1.79205936E-08-2.56888465E-12 1.82027176E+05 2.97750476E+01 1.83257943E+05 4 C5H3CL3 CY-1,2,4CLT 6/07C 5.H 3.CL 3. 0.G 200.000 6000.000 1000. 1 1.65989303E+01 1.31576429E-02-4.81535638E-06 7.87559686E-10-4.75896852E-14 2 6.94198730E+02-5.63156293E+01 2.54323269E+00 4.54553226E-02-1.59327615E-05 3 -2.04616589E-08 1.40770520E-11 4.79423450E+03 1.75906251E+01 7.39829142E+03 4 C5H3Cl3O 1-hydro T06/03C 5.H 3.O 1.CL 3.G 200.000 6000.000 1000. 1 1.97505887E+01 1.23107559E-02-4.45238080E-06 7.22906086E-10-4.34762350E-14 2 -2.01911038E+04-7.16503477E+01 4.45787154E-01 7.64329241E-02-8.51510547E-05 3 4.54054089E-08-8.84467176E-12-1.54582149E+04 2.52357971E+01-1.25948492E+04 4 C5H3N CyanoVinyl A01/05C 5.H 3.N 1. 0.G 200.000 6000.000 1000. 1 1.12214716E+01 1.21359183E-02-4.33358316E-06 6.96955569E-10-4.16178238E-14 2 4.63247595E+04-3.05570137E+01 1.68494050E+00 4.34233565E-02-4.45293097E-05 3 2.43654701E-08-5.26531282E-12 4.87437574E+04 1.75458535E+01 5.08284058E+04 4 C5H4 1,3-diyne A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 1000. 1 9.31656215E+00 1.37165199E-02-4.87209640E-06 7.80513961E-10-4.64725769E-14 2 4.56259628E+04-2.31942358E+01 2.12483066E+00 3.62486885E-02-3.30843646E-05 3 1.74658596E-08-3.85998715E-12 4.75470659E+04 1.34500476E+01 4.95321196E+04 4 C5H4 1,4-DIYNE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.01601157E+01 1.27915774E-02-4.50070751E-06 7.16461181E-10-4.24716335E-14 2 5.02537981E+04-2.60574377E+01 5.79688527E-01 4.87731655E-02-5.94800335E-05 3 4.04270841E-08-1.11749295E-11 5.24687091E+04 2.11761240E+01 5.43584707E+04 4 C5H4 TETRAENE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 1000. 1 9.72209830E+00 1.34135944E-02-4.77702792E-06 7.66673595E-10-4.57075766E-14 2 4.93744234E+04-2.60458810E+01 1.80277794E+00 3.60967201E-02-2.72177915E-05 3 7.91927363E-09 4.78650599E-13 5.15394138E+04 1.46808125E+01 5.34567064E+04 4 C5H4 1,2 diene4yneA 2/05C 5.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.02698973E+01 1.30734761E-02-4.68904953E-06 7.56153447E-10-4.52307822E-14 2 4.78277442E+04-2.75295590E+01 8.65430272E-01 4.15170326E-02-3.54484283E-05 3 1.30559494E-08-6.24737386E-13 5.03045116E+04 2.04152757E+01 5.21201629E+04 4 C5H4 1,2,4-cycl T09/10C 5.H 4. 0. 0.G 200.000 6000.000 1000. 1 9.85547525E+00 1.34206255E-02-4.81414746E-06 7.76811325E-10-4.65000388E-14 2 6.14793869E+04-2.87183468E+01 1.15995939E+00 1.95527137E-02 3.69397840E-05 3 -7.00135769E-08 3.15533844E-11 6.45685016E+04 2.00359198E+01 6.59862982E+04 4 C5H4N linear Ra A 4/05C 5.H 4.N 1. 0.G 200.000 6000.000 1000. 1 1.17573715E+01 1.38995464E-02-4.96374665E-06 7.95190495E-10-4.73266222E-14 2 5.56216989E+04-3.16348822E+01 2.68686526E+00 3.53836353E-02-1.44995476E-05 3 -1.03289761E-08 8.19905828E-12 5.82605257E+04 1.59522259E+01 6.04896625E+04 4 C5H4N m-Pyridyl A 2/05C 5.H 4.N 1. 0.G 200.000 6000.000 1000. 1 1.03712938E+01 1.59574619E-02-5.80322295E-06 9.44993706E-10-5.69257795E-14 2 4.37175356E+04-3.13526019E+01 1.38066475E+00 1.47207328E-02 6.04123921E-05 3 -9.62107504E-08 4.11105614E-11 4.73100961E+04 2.09747610E+01 4.87390502E+04 4 C5H4O Cy CPD-ONE T 3/10C 5.H 4.O 1. 0.G 200.000 6000.000 1000. 1 1.00806850E+01 1.61143434E-02-5.83314395E-06 9.46759172E-10-5.68972158E-14 2 1.94364640E+03-2.94552495E+01 2.64575563E-01 3.34873926E-02 1.67735280E-06 3 -2.96207072E-08 1.54431326E-11 5.11159292E+03 2.35378826E+01 6.64245999E+03 4 C5H4O2 Ketene A 4/05C 5.H 4.O 2. 0.G 200.000 6000.000 1000. 1 1.23494140E+01 1.64232866E-02-5.96752256E-06 9.70925018E-10-5.84449615E-14 2 -1.81142267E+04-3.38091251E+01 3.71974617E+00 2.85214829E-02 8.94530795E-06 3 -3.30625737E-08 1.55936947E-11-1.51266538E+04 1.36793612E+01-1.27288656E+04 4 C5H5 1yne3ene5yl A 1/05C 5.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.08989728E+01 1.42904648E-02-5.02395287E-06 7.99341505E-10-4.73687380E-14 2 4.17506605E+04-3.03965620E+01 9.57517375E-02 4.93848014E-02-4.74598143E-05 3 2.22750663E-08-3.37834761E-12 4.44492650E+04 2.40272094E+01 4.62959333E+04 4 C5H5+ 1yne3ene5yl T01/12C 5.H 5.E -1. 0.G 298.150 6000.000 1000. 1 9.82936335E+00 1.58016571E-02-5.59406089E-06 8.94349234E-10-5.31806864E-14 2 1.33825638E+05-2.57407123E+01 6.78205239E-01 4.03816090E-02-2.76589021E-05 3 6.66726739E-09 8.09948655E-13 1.36425912E+05 2.17856288E+01 1.38192148E+05 4 C5H5 cyPentadiene T05/10C 5.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 cy-C5H5+ cycationT01/12C 5.H 5.E -1. 0.G 298.150 6000.000 1000. 1 9.70782408E+00 1.60515860E-02-5.71963949E-06 9.18702113E-10-5.48151118E-14 2 1.29002804E+05-2.87684229E+01-2.20354556E+00 4.53564461E-02-2.43185142E-05 3 -3.84473773E-09 5.91400891E-12 1.32458464E+05 3.36025881E+01 1.33597771E+05 4 C5H5N 1-Cyano A 2/05C 5.H 5.N 1. 0.G 200.000 6000.000 1000. 1 1.18240384E+01 1.67108077E-02-6.02084839E-06 9.70590626E-10-5.80113765E-14 2 2.35732846E+04-3.37413725E+01 2.78936308E+00 3.21194174E-02 3.46293916E-06 3 -3.07848335E-08 1.58396908E-11 2.65017082E+04 1.51281661E+01 2.87382006E+04 4 C5H5N PYRIDINE Cy T 5/10C 5.H 5.N 1. 0.G 200.000 6000.000 1000. 1 1.07373504E+01 1.84112652E-02-6.70893968E-06 1.09369677E-09-6.59272171E-14 2 1.14771096E+04-3.55804994E+01 1.23341396E+00 1.40842881E-02 7.37761294E-05 3 -1.14059688E-07 4.84333025E-11 1.54046786E+04 2.04144649E+01 1.68476940E+04 4 C5H4OH Cyclo-2,4 T 5/10C 5.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 C5H5O 1-oxy-1,3- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.14579913E+01 1.74857813E-02-6.31033387E-06 1.02222611E-09-6.13529798E-14 2 -7.47305910E+02-3.63570579E+01 1.02688782E+00 2.49799222E-02 4.13379251E-05 3 -7.92827590E-08 3.55323358E-11 3.01148270E+03 2.22500883E+01 4.65324451E+03 4 C5H5O 1-oxy-1,4- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.14306204E+01 1.75353472E-02-6.33385273E-06 1.02662642E-09-6.16410846E-14 2 3.35973647E+03-3.62255087E+01 9.94952201E-01 2.57061151E-02 3.87827528E-05 3 -7.61408558E-08 3.42541359E-11 7.09986737E+03 2.22760126E+01 8.74741530E+03 4 C5H5O Cyclo-2,4- T 3/10C 5.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 C5H5O2 2-Penten T09/10C 5.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.26671305E+01 1.88091756E-02-6.82081212E-06 1.10463930E-09-6.62348457E-14 2 -9.40447910E+03-3.32486379E+01 6.32234324E+00 1.27947247E-02 5.30196028E-05 3 -7.86405394E-08 3.21977671E-11-6.51577708E+03 5.18956895E+00-3.73386766E+03 4 C5H5O2 2-Penten T10/10C 5.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.28850482E+01 1.86597173E-02-6.77872914E-06 1.09919741E-09-6.59684741E-14 2 -1.59430133E+04-3.66955142E+01 5.73324761E+00 1.25566122E-02 5.95885513E-05 3 -8.85665746E-08 3.64874288E-11-1.27563234E+04 6.37708034E+00-1.01201904E+04 4 C5H6 Vinyl-Allene T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.02448229E+01 1.79711108E-02-6.43631713E-06 1.03529794E-09-6.18378561E-14 2 2.57202154E+04-2.72820831E+01 2.60873690E+00 3.04163390E-02 1.58178837E-06 3 -2.40520919E-08 1.21983043E-11 2.82808045E+04 1.43092772E+01 3.03827126E+04 4 C5H6 1-ene-3yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.04214255E+01 1.80199973E-02-6.50851672E-06 1.05436461E-09-6.32662886E-14 2 2.57508955E+04-2.98531409E+01 2.08152166E+00 3.25806374E-02-1.81840943E-06 3 -2.08318191E-08 1.09120738E-11 2.85235881E+04 1.54027394E+01 3.05402194E+04 4 C5H6 3-ene-1yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.04173119E+01 1.80133458E-02-6.50394712E-06 1.05340953E-09-6.32006604E-14 2 2.55823122E+04-2.99116637E+01 1.45851210E+00 3.52707996E-02-6.11387161E-06 3 -1.78895629E-08 1.01910423E-11 2.84672544E+04 1.82718048E+01 3.03852287E+04 4 CYCLOPENTADIENE T 6/11C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2 7.13511201E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3 -1.14340239E-07 4.88766069E-11 1.08249663E+04 2.08861411E+01 1.21823174E+04 4 C5H6N2 Cyclo 2-A T 8/10C 5.H 6.N 2. 0.G 200.000 6000.000 1000. 1 1.36880157E+01 2.00945061E-02-7.18467593E-06 1.15716316E-09-6.91900147E-14 2 7.77985493E+03-4.95980763E+01-7.17357762E-01 4.08494064E-02 2.30347206E-05 3 -6.82013464E-08 3.27203962E-11 1.25163562E+04 2.89682265E+01 1.42022840E+04 4 C5H5OH Cyclo-2,4 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2 -5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3 -1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4 C5H5OH Cyclo-1,3 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.20653902E+01 1.87856222E-02-6.69025883E-06 1.07435931E-09-6.40970640E-14 2 -1.02087893E+04-3.99330360E+01-4.45002464E-01 3.67965171E-02 2.13479506E-05 3 -6.30989227E-08 3.05704733E-11-6.13350745E+03 2.81881469E+01-4.55234957E+03 4 C5H5OH Cyclo-1,4 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.21107707E+01 1.87471485E-02-6.67696496E-06 1.07227634E-09-6.39751958E-14 2 -1.06517616E+04-4.02092317E+01-6.03126120E-01 3.76204145E-02 2.01258044E-05 3 -6.24427856E-08 3.04889481E-11-6.54057343E+03 2.88740619E+01-4.97947985E+03 4 C5H6O 4H-Pyran T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.06812328E+01 2.08556132E-02-7.52253253E-06 1.21803470E-09-7.30776458E-14 2 -6.66933848E+03-3.44346222E+01 1.78620707E+00 1.54660413E-02 7.14571858E-05 3 -1.09991445E-07 4.64412818E-11-2.90660146E+03 1.83509882E+01-1.25074502E+03 4 C5H7 1,3-diene-5ylA 1/05C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.00547248E+01 2.09923400E-02-7.61351868E-06 1.23001919E-09-7.35400707E-14 2 1.98179446E+04-2.63876649E+01 3.25248853E+00 1.80695920E-02 4.89541094E-05 3 -7.98199491E-08 3.41337844E-11 2.26467060E+04 1.37042774E+01 2.47104544E+04 4 C5H7 1,4-diene-3ylA 1/05C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.01206141E+01 2.19623708E-02-8.13808356E-06 1.32677709E-09-7.97014062E-14 2 1.97304588E+04-2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05 3 -7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04 4 C5H7 Cy-1en-3-yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2 1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3 -1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 4 C5H7 Cy-1en-4-yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 8.58774652E+00 2.23806578E-02-7.98587176E-06 1.28324922E-09-7.65681699E-14 2 2.23083592E+04-2.28844345E+01 2.84227879E+00 7.67441692E-03 8.13034074E-05 3 -1.15127705E-07 4.74968151E-11 2.52319161E+04 1.37757573E+01 2.69336656E+04 4 C5H7CL A08/05C 5.H 7.CL 1. 0.G 200.000 6000.000 1000. 1 1.30978247E+01 1.98955652E-02-7.14299948E-06 1.14829942E-09-6.84572130E-14 2 1.12151286E+03-3.78578820E+01 4.13048625E+00 2.41562471E-02 4.12699083E-05 3 -7.66549750E-08 3.40285660E-11 4.45228842E+03 1.30293308E+01 6.98666019E+03 4 C5H7CL2 A08/05C 5.H 7.CL 2. 0.G 200.000 6000.000 1000. 1 1.70600425E+01 1.75885302E-02-6.28267330E-06 1.01040123E-09-6.03280289E-14 2 6.31476542E+03-5.14696018E+01 5.23200814E+00 3.31354262E-02 2.66047406E-05 3 -6.82885772E-08 3.26323749E-11 1.01930845E+04 1.31714456E+01 1.33412802E+04 4 C5H7NO CH3C(O)C T11/10C 5.H 7.N 1.O 1.G 200.000 6000.000 1000. 1 1.37874399E+01 2.27703496E-02-8.22964848E-06 1.33209552E-09-7.98428353E-14 2 -1.77815657E+04-4.03874391E+01 6.33337161E+00 2.57629328E-02 2.90651365E-05 3 -5.56626427E-08 2.40815955E-11-1.48389871E+04 2.42135101E+00-1.16474529E+04 4 C5H7O Cy C5H7-O* A10/04C 5.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.18245290E+01 2.25156780E-02-8.11965644E-06 1.31442052E-09-7.88442567E-14 2 5.47509398E+03-3.89405519E+01 2.16396289E+00 1.45387805E-02 8.65448177E-05 3 -1.31349889E-07 5.55584547E-11 9.60790169E+03 1.87490468E+01 1.14305666E+04 4 C5H8 1,3 Pentadi A12/04C 5.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.06253702E+01 2.34322094E-02-8.61216410E-06 1.40664328E-09-8.47997015E-14 2 4.64864607E+03-3.18725934E+01 3.47443097E+00 1.48104285E-02 6.38218646E-05 3 -9.32324174E-08 3.78929523E-11 8.03001422E+03 1.19810267E+01 1.01217000E+04 4 C5H8 Isoprene T11/10C 5.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14 2 3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05 3 -7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03 4 C5H8 CycloPente T11/10C 5.H 8. 0. 0.G 200.000 6000.000 1000. 1 8.91460073E+00 2.49544912E-02-8.95888089E-06 1.44576296E-09-8.65296298E-14 2 -6.43700968E+02-2.68476506E+01 3.36332222E+00-4.00403786E-03 1.26080496E-04 3 -1.65877230E-07 6.67068939E-11 2.84577994E+03 1.20140385E+01 4.48818944E+03 4 C5H8CL A04/05C 5.H 8.CL 1. 0.G 200.000 6000.000 1000. 1 1.43282670E+01 2.08391545E-02-7.49363944E-06 1.20797259E-09-7.21763267E-14 2 1.27012428E+04-4.22055222E+01 3.44156454E+00 3.48300144E-02 2.10910844E-05 3 -5.81094559E-08 2.75563709E-11 1.63679217E+04 1.75792716E+01 1.90266221E+04 4 PETN Solid T 4/99C 5H 8N 4O 12S 293.000 550.000 293. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.77774680E+02-1.73349082E+00 3.09926721E-03 3 8.72626335E-07-2.15382459E-09-9.86240953E+04-1.19475100E+03-6.47639849E+04 4 C5H8N4O12 PETN T11/97C 5H 8N 4O 12G 200.000 6000.000 1000. 1 4.20349983E+01 4.16412378E-02-1.62923542E-05 2.75856914E-09-1.70123449E-13 2 -6.48342117E+04-1.86444303E+02 1.01315796E+01 7.43819642E-02 7.88205030E-05 3 -1.68073189E-07 7.47114699E-11-5.32738211E+04-8.13692751E+00-4.65475416E+04 4 C5H8O CYC5H8=O T 7/01C 5.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.18281325E+01 2.54559875E-02-9.23804811E-06 1.50152136E-09-9.03124493E-14 2 -2.99197006E+04-4.10040646E+01 2.19956938E+00 1.63298815E-02 8.59366418E-05 3 -1.28808609E-07 5.37997972E-11-2.56534705E+04 1.70106368E+01-2.37417623E+04 4 C5H8O 1-C5H7-3-OH A 4/05C 5.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.17779469E+01 2.43872329E-02-8.70273899E-06 1.39911956E-09-8.35284139E-14 2 -2.12332683E+04-3.95038282E+01 1.35585303E+00 2.20789635E-02 7.15429574E-05 3 -1.15934617E-07 4.97348755E-11-1.70358517E+04 2.13315119E+01-1.52238138E+04 4 C5H8O2 2-PentenoicT 1/12C 5.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.25278274E+01 2.51768500E-02-9.11142068E-06 1.47235313E-09-8.80615201E-14 2 -5.18939696E+04-3.28338508E+01 6.44846009E+00 1.49046334E-02 6.25237489E-05 3 -9.05328362E-08 3.66335422E-11-4.88999072E+04 5.10355831E+00-4.59240561E+04 4 C5H8O2 MeCrotanoatT12/11C 5.H 8.O 2. 0.G 200.000 6000.000 1000. 1 1.29099789E+01 2.48663528E-02-8.93563177E-06 1.43905652E-09-8.59166729E-14 2 -4.76142831E+04-3.71057355E+01 5.79381377E+00 2.45643667E-02 3.60443257E-05 3 -6.23879461E-08 2.61792798E-11-4.46367327E+04 4.57236786E+00-4.16099797E+04 4 C5H9 Cyclopentyl A12/04C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 9.62172581E+00 2.69929422E-02-9.68947889E-06 1.56341602E-09-9.35571341E-14 2 7.88729754E+03-2.98816293E+01 3.95252891E+00-2.62301053E-03 1.27596618E-04 3 -1.67919906E-07 6.73888175E-11 1.14767941E+04 9.87654675E+00 1.33659379E+04 4 C5H9 2-en-5yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.09473230E+01 2.40008026E-02-8.50241891E-06 1.35542731E-09-8.03514292E-14 2 1.58040665E+04-2.82498345E+01 4.24938050E+00 2.67855567E-02 2.60883319E-05 3 -5.24680141E-08 2.30655275E-11 1.84060663E+04 1.00924612E+01 2.10012443E+04 4 C5H9 2-en-1-yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.11277742E+01 2.38252436E-02-8.44023460E-06 1.34549364E-09-7.97578298E-14 2 8.68711411E+03-3.07833429E+01 2.34425040E+00 3.21504141E-02 2.45295981E-05 3 -5.81110933E-08 2.68653496E-11 1.17932336E+04 1.81635883E+01 1.40357192E+04 4 C5H9 1Buten3M3yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.21888983E+01 2.32916297E-02-8.33562402E-06 1.33990815E-09-7.99715091E-14 2 6.43095243E+03-3.92932338E+01 3.05576237E+00 2.61558863E-02 4.11031309E-05 3 -7.33043055E-08 3.13943666E-11 1.00185609E+04 1.32254203E+01 1.23252858E+04 4 C5H9 1buten3m1yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.21319422E+01 2.34015078E-02-8.38992636E-06 1.34966598E-09-8.05758742E-14 2 2.04546205E+04-3.83660754E+01 3.17441228E+00 2.42140870E-02 4.71419240E-05 3 -8.02730499E-08 3.41552403E-11 2.40537598E+04 1.35804628E+01 2.63504375E+04 4 C5H9 1buten3m4yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.27590656E+01 2.27460421E-02-8.21059083E-06 1.32807060E-09-7.95689217E-14 2 1.56429535E+04-4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05 3 -6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04 4 C5H9N Cy T11/10C 5.H 9.N 1. 0.G 200.000 6000.000 1000. 1 1.12367534E+01 2.81358484E-02-1.00829960E-05 1.62539969E-09-9.72128103E-14 2 2.67226504E+04-3.93936045E+01 1.17138805E+00 1.85245607E-02 9.02356757E-05 3 -1.35938670E-07 5.68248384E-11 3.11607096E+04 2.12116050E+01 3.28887316E+04 4 C5H9O2 Valeryl T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.44917260E+01 2.76404456E-02-1.00991993E-05 1.64585470E-09-9.91018853E-14 2 -3.78268717E+04-4.85830480E+01 5.69817195E+00 1.59947437E-02 8.36422229E-05 3 -1.20927492E-07 4.91720784E-11-3.36685069E+04 5.47564927E+00-3.07354675E+04 4 C5H9O2 RadMeButyr T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.45158745E+01 2.64378179E-02-9.68089881E-06 1.57834028E-09-9.50195243E-14 2 -3.79517900E+04-4.34226420E+01 7.14542338E+00 1.64509829E-02 6.84511727E-05 3 -9.96211407E-08 4.03296760E-11-3.44170141E+04 2.03841597E+00-3.11284797E+04 4 C5H9O2 MeButyratC2T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.39555131E+01 2.66176360E-02-9.81880294E-06 1.60528819E-09-9.67517845E-14 2 -4.04745970E+04-3.90162788E+01 8.17852802E+00 8.11271264E-03 8.57811253E-05 3 -1.15642989E-07 4.58335054E-11-3.71857752E+04-8.05125535E-01-3.38357854E+04 4 C5H9O2 MeButyratC3T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.43580858E+01 2.62601767E-02-9.59896174E-06 1.55934805E-09-9.36158283E-14 2 -3.80527317E+04-4.09040009E+01 9.24860481E+00 4.61926529E-03 9.22860613E-05 3 -1.21554352E-07 4.78854536E-11-3.49018582E+04-5.86742443E+00-3.13413404E+04 4 C5H9O2 MeButyratC4T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000. 1 1.44196569E+01 2.65986434E-02-9.74050102E-06 1.58737165E-09-9.55185841E-14 2 -3.70751667E+04-4.23733532E+01 8.02752589E+00 9.91523999E-03 8.45155734E-05 3 -1.16054484E-07 4.63657971E-11-3.36418247E+04-1.06408721E+00-3.02684824E+04 4 C5H10 1-pentene G 4/87C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.19501622E+01 2.52159997E-02-8.85685260E-06 1.42602177E-09-8.54794944E-14 2 -8.52115733E+03-3.65337724E+01 5.88359146E+00 5.10403590E-03 9.78286629E-05 3 -1.32389833E-07 5.32233940E-11-5.16825430E+03 3.41988594E+00-2.55938113E+03 4 C5H10 2-Pentene T06/10C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 8.93261012E+00 2.89903124E-02-1.06341942E-05 1.73465637E-09-1.04436210E-13 2 -8.78335596E+03-1.73701098E+01 9.62243499E+00-2.31903373E-02 1.52217333E-04 3 -1.75855769E-07 6.61252866E-11-6.51503667E+03-8.74098747E+00-3.64832083E+03 4 C5H10 2MB-1-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13 2 -9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04 3 -1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03 4 C5H10 2MB-2-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 8.68767295E+00 2.88066020E-02-1.02545416E-05 1.64495843E-09-9.80249125E-14 2 -9.66135150E+03-1.94356921E+01 8.57165202E+00-1.08173231E-02 1.16249570E-04 3 -1.36476697E-07 5.12594651E-11-7.64248930E+03-9.06119919E+00-4.78609371E+03 4 C5H10 2MB-3-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 9.57123302E+00 2.79331450E-02-9.99339913E-06 1.60664921E-09-9.58445175E-14 2 -8.52654627E+03-2.28565788E+01 7.22291267E+00-2.73953251E-03 1.04968819E-04 3 -1.31727495E-07 5.12970800E-11-6.10767522E+03-1.84690426E+00-3.38463529E+03 4 C5H10,cyclo- g 2/01C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 9.13283832E+00 3.01131089E-02-1.09169275E-05 1.77298877E-09-1.06575265E-13 2 -1.50033856E+04-2.92612779E+01 3.70339048E+00-1.15575222E-02 1.64113330E-04 3 -2.09369707E-07 8.31059426E-11-1.09388708E+04 1.19772908E+01-9.27294573E+03 4 C5H9OH Cyclopen T06/10C 5.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.17320445E+01 2.97302027E-02-1.06121580E-05 1.70615353E-09-1.01853573E-13 2 -3.52787525E+04-3.87940212E+01 3.55489108E+00 6.75501677E-03 1.22046729E-04 3 -1.68729953E-07 6.88277053E-11-3.10105203E+04 1.39171416E+01-2.88730626E+04 4 C5H10O T.H.PYRAN A 4/05C 5.H 10.O 1. 0.G 200.000 6000.000 1000. 1 1.02912978E+01 3.19376979E-02-1.15141841E-05 1.86329429E-09-1.11732195E-13 2 -3.31402099E+04-3.53317739E+01 3.76713473E+00-9.00843898E-04 1.38345597E-04 3 -1.79983389E-07 7.12378755E-11-2.89582868E+04 1.04223588E+01-2.69749294E+04 4 C5H10O2 Valeric acT12/07C 5.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.24394141E+01 3.10234817E-02-1.11485302E-05 1.79691282E-09-1.07374588E-13 2 -6.38632067E+04-3.56550540E+01 7.52602961E+00 9.27500533E-04 1.18100479E-04 3 -1.52394291E-07 5.98441858E-11-6.04273458E+04 1.66058048E-01-5.73717321E+04 4 C5H10O2 Butyrate T10/07C 5.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.24373369E+01 3.15370200E-02-1.13053722E-05 1.82244872E-09-1.08985948E-13 2 -6.15818107E+04-3.81784844E+01 9.05100879E+00-5.97495680E-03 1.30400088E-04 3 -1.61112278E-07 6.20185849E-11-5.83664803E+04-9.34762927E+00-5.50705223E+04 4 C5H10O2 EtPropanoaT05/08C 5.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.25712795E+01 3.12931767E-02-1.15115713E-05 1.88193910E-09-1.13495235E-13 2 -6.32063034E+04-3.54763486E+01 9.56906287E+00-9.16444618E-03 1.35872858E-04 3 -1.65274670E-07 6.31185246E-11-5.99606700E+04-8.06149785E+00-5.66113717E+04 4 C5H10O2 Peroxy-en T11/10C 5.H 10.O 2. 0.G 200.000 6000.000 1000. 1 1.43428330E+01 2.94878133E-02-1.04849313E-05 1.67784215E-09-9.97972252E-14 2 -1.88657888E+04-4.59794958E+01 6.75235936E+00 1.26535161E-02 9.61009621E-05 3 -1.36272159E-07 5.56890812E-11-1.50570731E+04 2.03110281E+00-1.18754101E+04 4 C5H11,pentyl P10/84C 5.H 11. 0. 0.G 200.000 6000.000 1000. 1 1.13174245E+01 2.96389697E-02-1.08646942E-05 1.78411592E-09-1.07914240E-13 2 -2.39944362E+02-3.11204282E+01 7.17404710E+00 3.80923329E-03 1.04379542E-04 3 -1.39634688E-07 5.60397678E-11 2.52872058E+03-1.18869179E+00 5.50964519E+03 4 S-C5H11 1m-butyl T03/97C 5H 11 0 0G 298.150 5000.000 1000. 1 1.05838403E+01 3.11018862E-02-1.17149660E-05 2.05728548E-09-1.37198647E-13 2 -1.80355565E+02-2.72603116E+01 7.53834570E+00 7.11191190E-03 7.97981697E-05 3 -1.00325084E-07 3.76603045E-11 2.39183947E+03-3.31129273E+00 5.48002949E+03 4 C5H11,t-pentyl g 1/93C 5.H 11. 0. 0.G 200.000 6000.000 1000. 1 9.23108985E+00 3.11689026E-02-1.12478717E-05 1.82090758E-09-1.09205406E-13 2 -1.60063335E+03-2.06135904E+01 6.44628584E+00-9.54231607E-03 1.37892083E-04 3 -1.69241994E-07 6.53097634E-11 1.50839319E+03 5.43062020E+00 3.92085643E+03 4 C5H11 neopentyl T03/97C 5H 11 0 0G 298.150 5000.000 1000. 1 2.60303371E+01-3.89073388E-03 1.18835338E-05-2.05929731E-09 1.06754076E-13 2 -5.66523187E+03-1.12796509E+02-4.46503561E+00 9.32367831E-02-1.41121240E-04 3 1.52613544E-07-6.83999414E-11 2.30110241E+03 4.28019931E+01 4.13644099E+03 4 C5H11N Piperidine T05/10C 5.H 11.N 1. 0.G 200.000 6000.000 1000. 1 1.04535060E+01 3.42443424E-02-1.22928393E-05 1.98366260E-09-1.18717726E-13 2 -8.70769110E+03-3.58975622E+01 4.55966710E+00-5.84170485E-03 1.58060839E-04 3 -2.02266249E-07 7.97574013E-11-4.46813401E+03 7.83911682E+00-2.33391890E+03 4 NITRO-PENTANE T06/98C 5H 11N 1O 2G 200.000 6000.000 1000. 1 1.59382106E+01 3.48884183E-02-1.29633850E-05 2.12755256E-09-1.28618354E-13 2 -2.80406921E+04-5.83080492E+01 4.00703926E+00 2.29727394E-02 1.04023119E-04 3 -1.55573589E-07 6.44328697E-11-2.26341947E+04 1.39586649E+01-1.97764150E+04 4 C5H12 n-pentane T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 1000. 1 8.65672621E+00 3.35941679E-02-1.19261233E-05 1.90508655E-09-1.13196179E-13 2 -2.35068212E+04-1.69334289E+01 1.00497596E+01-1.93518827E-02 1.47547505E-04 3 -1.69025747E-07 6.28970260E-11-2.14540416E+04-1.21225373E+01-1.83185963E+04 4 C5H12,i-pentane P10/85C 5.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.04816310E+01 3.42018698E-02-1.20571041E-05 1.91951808E-09-1.13803609E-13 2 -2.43557061E+04-3.10177093E+01 2.19440218E+00 3.61717165E-02 3.01586516E-05 3 -5.87986428E-08 2.47059837E-11-2.09097364E+04 1.71851550E+01-1.84857556E+04 4 CH3C(CH3)2CH3 T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.19037933E+01 3.04924543E-02-1.07784555E-05 1.72064767E-09-1.02184251E-13 2 -2.63004172E+04-4.20464427E+01 3.56479380E+00 2.90185476E-02 5.00306713E-05 3 -8.66301545E-08 3.72523973E-11-2.28773890E+04 6.73829051E+00-2.02363550E+04 4 C5H11OH 1-penta T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.08888554E+01 3.45003280E-02-1.24315851E-05 2.00520454E-09-1.19824761E-13 2 -4.19620002E+04-2.66711370E+01 9.09522024E+00-1.66418115E-02 1.66431069E-04 3 -2.01946466E-07 7.79049657E-11-3.88352207E+04-4.09263982E+00-3.57550538E+04 4 C5H12O 2-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.26198876E+01 3.25278272E-02-1.15073167E-05 1.83587804E-09-1.08985348E-13 2 -4.45846249E+04-3.78837642E+01 6.20850066E+00 1.52627742E-02 8.67166177E-05 3 -1.22300128E-07 4.94795262E-11-4.11657237E+04 3.53915467E+00-3.80884694E+04 4 C5H12O 3-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.26091685E+01 3.26207616E-02-1.16270697E-05 1.86448342E-09-1.11025046E-13 2 -4.45607645E+04-3.84260763E+01 6.11574313E+00 1.59037248E-02 8.52786912E-05 3 -1.20946291E-07 4.90044510E-11-4.11311426E+04 3.35112918E+00-3.80633086E+04 4 C5H12O 3-methyl T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.19634306E+01 3.32943751E-02-1.18859394E-05 1.90780026E-09-1.13675697E-13 2 -4.22993345E+04-3.49300433E+01 6.97834632E+00 3.81122247E-03 1.17482680E-04 3 -1.54325668E-07 6.12194102E-11-3.89037972E+04 1.04909290E+00-3.58919287E+04 4 C5H12O(L) T08/00C 5.H 12.O 1. 0.L 200.000 310.000 310. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.81730017E+01-1.70292004E-02 1.27817452E-04 3 -5.81277666E-08-4.62085850E-11-4.33711851E+04-7.15912586E+01-3.77171956E+04 4 C5H12O MTBE T11/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.34771015E+01 3.23561794E-02-1.15860180E-05 1.86586396E-09-1.11493093E-13 2 -4.14118700E+04-4.59085571E+01 4.65588001E+00 3.30754356E-02 4.06415266E-05 3 -7.36683177E-08 3.12971093E-11-3.77576332E+04 5.51916362E+00-3.46711251E+04 4 C5H12O2 n-Pentyl T03/10C 5.H 12.O 2. 0.G 200.000 6000.000 1000. 1 1.34251572E+01 3.47985687E-02-1.24002413E-05 1.98587399E-09-1.18186879E-13 2 -3.40589702E+04-4.03139803E+01 9.50611619E+00-1.10681064E-02 1.64251643E-04 3 -2.05201254E-07 8.02027731E-11-3.03579630E+04-6.71933485E+00-2.69321560E+04 4 C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 1000. 1 1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14 2 1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05 3 5.15924485E-08-1.77143386E-11 1.45477274E+05 8.35844575E+00 1.47610437E+05 4 C6 linear triplet T04/09C 6. 0. 0. 0.G 200.000 6000.000 1000. 1 1.09690747E+01 5.40080233E-03-2.05587055E-06 3.44673440E-10-2.11743818E-14 2 1.50456691E+05-2.89517984E+01 3.01754669E+00 3.79181685E-02-6.06833596E-05 3 5.23078196E-08-1.79226696E-11 1.52281545E+05 9.92611478E+00 1.54425345E+05 4 C6Cl6 Hexachloro T 1/08C 6.CL 6. 0. 0.G 200.000 6000.000 1000. 1 2.55228003E+01 8.59999925E-03-3.34909283E-06 5.69712135E-10-3.53459693E-14 2 -1.44207496E+04-9.81782282E+01 3.81595588E+00 8.54917360E-02-1.15028827E-04 3 7.95785528E-08-2.25493448E-11-9.18260595E+03 1.00076905E+01-5.11469419E+03 4 C6D5,phenyl g 1/01C 6.D 5. 0. 0.G 200.000 6000.000 1000. 1 1.42048142E+01 1.62416818E-02-6.14709484E-06 1.02680905E-09-6.29242933E-14 2 3.15140960E+04-5.29078812E+01-2.42438172E+00 5.49431516E-02-2.56858433E-05 3 -1.26752764E-08 1.11056357E-11 3.64972825E+04 3.48056612E+01 3.79697661E+04 4 C6D6 g 1/01C 6.D 6. 0. 0.G 200.000 6000.000 1000. 1 1.50193819E+01 1.83076516E-02-6.91803026E-06 1.15439700E-09-7.06932850E-14 2 5.68508041E+01-6.06326386E+01-3.34953012E+00 6.11862705E-02-2.85161854E-05 3 -1.44495003E-08 1.26216522E-11 5.54834364E+03 3.62039818E+01 6.99468495E+03 4 C6F6 T11/10C 6.F 6. 0. 0.G 200.000 6000.000 1000. 1 2.33186742E+01 1.07562151E-02-4.17042400E-06 7.07440209E-10-4.38073075E-14 2 -1.25373702E+05-9.30675496E+01 1.97961036E+00 8.21822366E-02-1.03022717E-04 3 6.88552512E-08-1.94262830E-11-1.19957342E+05 1.44672881E+01-1.16497677E+05 4 C6F14 FC 51-14 T12/94C 6F 14 0 0G 298.150 5000.000 1000. 1 0.44067386E+02 0.12770763E-01-0.53399367E-05 0.95791650E-09-0.61923975E-13 2 -0.37074786E+06-0.18473799E+03-0.14298519E+02 0.24055087E+00-0.34353654E-03 3 0.22553364E-06-0.55889775E-10-0.35851817E+06 0.98855981E+02-0.35470535E+06 4 C6H T11/07C 6.H 1. 0. 0.G 200.000 6000.000 1000. 1 1.16156848E+01 7.15667038E-03-2.60557304E-06 4.24485063E-10-2.55749647E-14 2 1.16137629E+05-3.23417577E+01 9.05835416E-01 6.07760651E-02-1.12133809E-04 3 1.02799034E-07-3.57814333E-11 1.18104727E+05 1.75980990E+01 1.20271670E+05 4 C6HCl5 5-CLbenzen T 4/07C 6.H 1.CL 5. 0.G 200.000 6000.000 1000. 1 2.30430396E+01 1.06114134E-02-4.02524943E-06 6.73772104E-10-4.13606119E-14 2 -1.24550345E+04-8.60266902E+01 3.09763746E+00 7.59244428E-02-8.84095852E-05 3 5.21154774E-08-1.24663574E-11-7.41346209E+03 1.45894192E+01-3.79928583E+03 4 C6H2 T 8/10C 6H 2 0 0G 200.000 6000.000 1000. 1 1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2 7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3 1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4 C6H2CL3O RAD T 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 1000. 1 2.02798797E+01 1.29194844E-02-4.81871155E-06 7.97954205E-10-4.86299607E-14 2 -1.12907568E+04-7.45021576E+01 2.39930652E+00 6.22028801E-02-4.88719347E-05 3 1.03520477E-08 3.04767726E-12-6.37525850E+03 1.77969078E+01-3.30506548E+03 4 C6HCL3OH 3-YL RADT 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 1000. 1 2.07200382E+01 1.18233128E-02-4.36636375E-06 7.18769650E-10-4.36384388E-14 2 4.25092666E+03-7.50784561E+01 3.12110317E-01 8.16782350E-02-9.99655571E-05 3 6.30326984E-08-1.62053682E-11 9.25165496E+03 2.71083126E+01 1.22087772E+04 4 C6H2Cl3O3 Sym BiCyT07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 1000. 1 2.61260505E+01 1.31211452E-02-4.90861350E-06 8.14544010E-10-4.97157498E-14 2 5.82258664E+03-1.04714077E+02-1.20971521E+00 1.06353628E-01-1.27674801E-04 3 7.40376577E-08-1.64033592E-11 1.24291237E+04 3.19460204E+01 1.58061028E+04 4 C6H2Cl3O3 BiCy T07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 1000. 1 2.54863454E+01 1.37336374E-02-5.13874263E-06 8.52778911E-10-5.20494616E-14 2 -6.36349755E+03-1.00915829E+02 8.25960455E-01 8.97046703E-02-8.89846443E-05 3 3.66349413E-08-3.29895819E-12-3.61540530E+01 2.42683330E+01 3.48186484E+03 4 1,2,3,4-C6H2Cl4 T 4/07C 6.H 2.CL 4. 0.G 200.000 6000.000 1000. 1 2.05617414E+01 1.26407744E-02-4.71167628E-06 7.79899374E-10-4.75159403E-14 2 -9.58784533E+03-7.59019463E+01 2.30087256E+00 6.63434601E-02-6.11120708E-05 3 2.36354809E-08-1.94451975E-12-4.71268241E+03 1.75929024E+01-1.57204886E+03 4 1,2,3,5-C6H2Cl4 T 6/07C 6.H 2.CL 4. 0.G 200.000 6000.000 1000. 1 2.05886316E+01 1.26007729E-02-4.69359605E-06 7.76582905E-10-4.73009453E-14 2 -1.02361826E+04-7.58386709E+01 2.48196200E+00 6.55632797E-02-5.95894174E-05 3 2.22036146E-08-1.43434855E-12-5.39150770E+03 1.69275934E+01-2.22069515E+03 4 C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 1.20132339E+01 1.14461128E-02-4.08884040E-06 6.57753914E-10-3.92832116E-14 2 8.25892145E+04-3.35118700E+01 1.50089155E+00 5.45901804E-02-7.88221454E-05 3 6.27969099E-08-2.00768594E-11 8.49133510E+04 1.76237455E+01 8.72054353E+04 4 C6H3 CH2=C*-CC-CCHT10/11C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 1.20117779E+01 1.14467402E-02-4.08891487E-06 6.57750013E-10-3.92823272E-14 2 8.25914713E+04-3.35052212E+01 1.50505119E+00 5.45394069E-02-7.86796301E-05 3 6.26392969E-08-2.00160540E-11 8.49154040E+04 1.76090439E+01 8.72074482E+04 4 o-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2 8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3 -5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4 1,2,3,C6H3Cl3 1, T 4/07C 6.H 3.CL 3. 0.G 200.000 6000.000 1000. 1 1.80718733E+01 1.46800438E-02-5.40217135E-06 8.86735966E-10-5.37158454E-14 2 -6.56863642E+03-6.57403624E+01 1.70751857E+00 5.52756612E-02-3.01609266E-05 3 -8.60677709E-09 9.96728980E-12-1.87999483E+03 1.97436085E+01 8.07159532E+02 4 1,3,5-C6H3Cl3 T 1/06C 6.H 3.CL 3. 0.G 200.000 6000.000 1000. 1 1.80693168E+01 1.46522335E-02-5.38533232E-06 8.83290829E-10-5.34797521E-14 2 -7.88262280E+03-6.64549018E+01 2.11210520E+00 5.31699562E-02-2.59994346E-05 3 -1.23290827E-08 1.12124850E-11-3.26300467E+03 1.71505728E+01-5.18816382E+02 4 C6H3CL3O TriClPhenT 6/03C 6.H 3.O 1.CL 3.G 200.000 6000.000 1000. 1 2.00548095E+01 1.48689736E-02-5.41339688E-06 8.82942340E-10-5.32711832E-14 2 -3.07414767E+04-7.38666469E+01 1.04736140E+00 7.13669355E-02-6.63730092E-05 3 2.75555456E-08-3.25677598E-12-2.56905886E+04 2.33240058E+01-2.27397646E+04 4 C6H3Cl3O linear S03/01C 6.H 3.CL 3.O 1.G 298.150 3000.000 1000. 1 6.44233770E+00 5.41042263E-02-2.06267600E-05 3.49123249E-09-2.24394761E-13 2 -7.07280084E+03 2.19999991E+00 5.90519827E+00 5.06643694E-02-1.50612584E-05 3 2.45538664E-09-9.38609447E-13-6.26909577E+03 7.09136936E+00-2.38524700E+03 4 C6H2Cl3OOH Cy T 7/03C 6.H 3.CL 3.O 2.G 200.000 6000.000 1000. 1 2.30154197E+01 1.51042221E-02-5.54122582E-06 9.08005114E-10-5.49482329E-14 2 -4.23211655E+04-8.83191815E+01 8.72968514E-02 9.12361582E-02-1.04155296E-04 3 5.98780411E-08-1.36147269E-11-3.66182071E+04 2.69710455E+01-3.33453204E+04 4 o-C6H3I Cy A08/05C 6.H 3.I 1. 0.G 200.000 6000.000 1000. 1 1.33050435E+01 1.34129920E-02-4.90406618E-06 8.01426651E-10-4.83968269E-14 2 5.86748176E+04-4.12260115E+01 1.77626967E+00 3.57073993E-02-1.00289131E-06 3 -3.05265417E-08 1.66127632E-11 6.22557563E+04 2.04443084E+01 6.43110899E+04 4 TRI-NITRO BENZEN T 5/98C 6H 3N 3O 6G 200.000 6000.000 1000. 1 2.87195273E+01 2.08056280E-02-8.03680268E-06 1.35348056E-09-8.32405765E-14 2 -3.92148064E+03-1.15710853E+02 2.18818193E+00 1.02515207E-01-1.05642628E-04 3 5.50716150E-08-1.13737832E-11 3.11892525E+03 1.95711122E+01 7.49792832E+03 4 C6H3N3O7 PicricaciT02/12C 6.H 3.N 3.O 7.G 200.000 6000.000 1000. 1 2.84272797E+01 2.36093516E-02-9.05318812E-06 1.51546992E-09-9.27894906E-14 2 -2.86928354E+04-1.14671539E+02 2.61303637E+00 7.71088089E-02-1.51896149E-05 3 -4.85977839E-08 2.84716771E-11-2.07674251E+04 2.27789937E+01-1.67778979E+04 4 1,2-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2 5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3 -6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4 1,3-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.10822567E+01 1.52050006E-02-5.50413279E-06 8.93543569E-10-5.37122075E-14 2 5.78788327E+04-3.59993464E+01 1.90321135E-01 2.91815358E-02 2.38253207E-05 3 -5.98452144E-08 2.82709926E-11 6.15257646E+04 2.37632933E+01 6.29851140E+04 4 1,4-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.18961684E+01 1.43787478E-02-5.18375433E-06 8.39304747E-10-5.03613102E-14 2 6.37981144E+04-4.05006008E+01-5.78996617E-01 3.95315415E-02-1.83312631E-06 3 -3.45973149E-08 1.93580017E-11 6.75574889E+04 2.58067944E+01 6.90664874E+04 4 1,5-C6H4 trans A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.22328906E+01 1.36328237E-02-4.80871703E-06 7.66968774E-10-4.55328106E-14 2 5.80208413E+04-3.69903232E+01 2.21633052E-01 5.81529280E-02-7.13934059E-05 3 4.76725943E-08-1.28753162E-11 6.08064933E+04 2.23249817E+01 6.29146636E+04 4 1,5-C6H4 cis A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2 5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3 5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4 C6H4 Pentaene A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.15160949E+01 1.45816929E-02-5.21944977E-06 8.40605048E-10-5.02392470E-14 2 6.35897979E+04-3.41128898E+01 1.72575865E+00 4.58663914E-02-4.46314139E-05 3 2.38247581E-08-5.11679045E-12 6.61423782E+04 1.55428939E+01 6.83458811E+04 4 1,2,3-C6H4-5-yne A03/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.19575424E+01 1.40266572E-02-4.98340919E-06 7.98638006E-10-4.75692474E-14 2 6.24778222E+04-3.45944009E+01 6.27067962E-01 5.48105471E-02-6.45567865E-05 3 4.20781203E-08-1.12070896E-11 6.51861777E+04 2.17065953E+01 6.73168030E+04 4 O-CHLOROPHENYL S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 1.44384386E+01 1.52000987E-02-5.57438606E-06 9.12463189E-10-5.51404855E-14 2 3.02001028E+04-4.99704496E+01 1.61880112E-01 4.30726825E-02 4.84191280E-07 3 -4.13968410E-08 2.25995610E-11 3.45672294E+04 2.61860763E+01 3.64630796E+04 4 m-CHLOROPHENYL S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 1.45027534E+01 1.51288383E-02-5.54539620E-06 9.07354105E-10-5.48075943E-14 2 2.94485822E+04-5.03741566E+01-4.60582399E-02 4.47703825E-02-3.43359616E-06 3 -3.76582691E-08 2.13062831E-11 3.38418761E+04 2.69429649E+01 3.57233511E+04 4 P-CHLOROPHENYL S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 1000. 1 1.44772310E+01 1.51913741E-02-5.59219624E-06 9.20192422E-10-5.57428868E-14 2 2.96797652E+04-5.01940297E+01 4.13120770E-02 4.42723819E-02-2.32486285E-06 3 -3.87394504E-08 2.16914777E-11 3.40515357E+04 2.65941669E+01 3.59447664E+04 4 C6H4ClO o-Cl-phenoT06/03C 6.H 4.CL 1.O 1.G 200.000 6000.000 1000. 1 1.53867708E+01 1.69350990E-02-6.18032414E-06 1.00884274E-09-6.08772262E-14 2 -3.05114157E+03-5.43107079E+01 9.57405366E-01 4.20335440E-02 8.56567765E-06 3 -4.98052355E-08 2.53381197E-11 1.53738766E+03 2.34806486E+01 3.68031309E+03 4 o-C6H4ClO Radical T 9/07C 6.H 4.CL 1.O 1.G 200.000 6000.000 1000. 1 1.53869277E+01 1.69350046E-02-6.18030211E-06 1.00884056E-09-6.08771561E-14 2 -2.77545771E+03-5.43097126E+01 9.59695623E-01 4.20021843E-02 8.66273704E-06 3 -4.99174832E-08 2.53824599E-11 1.81341837E+03 2.34759838E+01 3.95628943E+03 4 C6H4Cl2 o-ClbenzenT12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 1000. 1 1.55735676E+01 1.67342352E-02-6.09969381E-06 9.94881805E-10-6.00012362E-14 2 -3.31190676E+03-5.48385589E+01 1.26044670E+00 4.32013913E-02 3.15096017E-06 3 -4.31886314E-08 2.27188228E-11 1.17419829E+03 2.19736265E+01 3.42338298E+03 4 C6H4Cl2 m-ClbenzenT12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 1000. 1 1.56284875E+01 1.66612052E-02-6.06792068E-06 9.89162331E-10-5.96345333E-14 2 -4.01679573E+03-5.56446110E+01 1.34400473E+00 4.31093217E-02 3.18990343E-06 3 -4.32651462E-08 2.27732161E-11 4.54694405E+02 2.09952952E+01 2.72491825E+03 4 C6H4Cl2 p-ClbenzenT12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 1000. 1 1.56102383E+01 1.66825121E-02-6.07673267E-06 9.90708114E-10-5.97321375E-14 2 -3.95782009E+03-5.62355474E+01 1.28623807E+00 4.35301026E-02 1.98096846E-06 3 -4.18589946E-08 2.22086792E-11 5.15227899E+02 2.05508309E+01 2.77876243E+03 4 2,4-C6H4Cl2O cis T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 1000. 1 1.86655182E+01 1.61135419E-02-5.85997481E-06 9.54792965E-10-5.75567835E-14 2 -2.67629586E+04-7.06574015E+01-6.26808805E-01 6.69309275E-02-4.37358123E-05 3 -1.39140791E-09 8.63942302E-12-2.14068910E+04 2.93376274E+01-1.90039774E+04 4 2,4-C6H4Cl2O transT 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 1000. 1 1.80137926E+01 1.65922573E-02-6.00696030E-06 9.75704442E-10-5.86873641E-14 2 -2.49228999E+04-6.61396801E+01 1.46996801E-01 6.70772919E-02-5.41186297E-05 3 1.50692892E-08 1.34115845E-12-2.00647636E+04 2.58027499E+01-1.74872824E+04 4 o-C6H4I radical A08/05C 6.H 4.I 1. 0.G 200.000 6000.000 1000. 1 1.35035874E+01 1.58549160E-02-5.76920884E-06 9.39544809E-10-5.65700366E-14 2 4.54058274E+04-4.27139862E+01 2.03414502E+00 2.89038569E-02 2.97018989E-05 3 -6.71751371E-08 3.10075057E-11 4.93429522E+04 2.06684955E+01 5.13784216E+04 4 o-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 1000. 1 1.37138831E+01 1.88326408E-02-6.95336680E-06 1.14317842E-09-6.93053737E-14 2 2.38458232E+04-3.96814444E+01 3.81101190E+00 3.44177711E-02 6.56146547E-07 3 -2.35164054E-08 1.12985060E-11 2.73109585E+04 1.47131881E+01 2.99416322E+04 4 m-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 1000. 1 1.60908067E+01 1.62362626E-02-5.91117203E-06 9.63342746E-10-5.80651596E-14 2 2.24832562E+04-5.30465845E+01 3.46942264E+00 3.48832342E-02 1.81905849E-05 3 -5.63874729E-08 2.71654060E-11 2.66402451E+04 1.57520683E+01 2.92872099E+04 4 p-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 1000. 1 1.52787357E+01 1.76683769E-02-6.59041284E-06 1.09072046E-09-6.64257232E-14 2 2.24710423E+04-5.12934236E+01 4.13755327E+00 2.89111692E-02 2.65768114E-05 3 -5.79087837E-08 2.56642444E-11 2.65388293E+04 1.10745679E+01 2.91899342E+04 4 C6H4N4O2 4-Nitro A12/04C 6.H 4.N 4.O 2.G 200.000 6000.000 1000. 1 2.18951683E+01 2.16718761E-02-8.19157895E-06 1.36294486E-09-8.31998956E-14 2 3.75490205E+04-8.46634576E+01 2.14105578E+00 6.48319303E-02-2.22920220E-05 3 -2.47066996E-08 1.66809458E-11 4.35878355E+04 2.01821296E+01 4.68698697E+04 4 C6H4O2 O=C6H4=O T11/10C 6.H 4.O 2. 0.G 200.000 6000.000 1000. 1 1.42767207E+01 1.79604886E-02-6.55668628E-06 1.07039909E-09-6.45932422E-14 2 -2.10005333E+04-5.10532547E+01 8.56752829E-01 4.15770864E-02 4.09303995E-06 3 -4.07329483E-08 2.08923980E-11-1.66793345E+04 2.14023399E+01-1.46103927E+04 4 C6H5 CHAIN T09/90C 6H 5 0 0G 200.000 6000.000 1000. 1 0.13411768E+02 0.14720221E-01-0.50817705E-05 0.79886354E-09-0.46950844E-13 2 0.58503716E+05-0.41652032E+02 0.77929707E+00 0.54372126E-01-0.47873814E-04 3 0.16187164E-07 0.33735744E-12 0.61650312E+05 0.22128592E+02 0.63908517E+05 4 C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 -1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 C6H5+ phenyl cat T07/10C 6.H 5.E -1. 0.G 298.150 6000.000 1000. 1 1.15692134E+01 1.72456015E-02-6.19164348E-06 9.99618117E-10-5.98575507E-14 2 1.32117254E+05-3.87632521E+01-3.37018259E+00 5.88389707E-02-4.54626268E-05 3 1.28151535E-08 7.41617261E-13 1.36236114E+05 3.83376816E+01 1.37470518E+05 4 C6H5- phenyl ani T07/10C 6.H 5.E 1. 0.G 298.150 6000.000 1000. 1 1.08634348E+01 1.83497433E-02-6.69819699E-06 1.09316457E-09-6.59443297E-14 2 2.18149854E+04-3.60130119E+01-3.80164800E+00 5.38073593E-02-2.96127100E-05 3 -2.88027724E-09 6.02947728E-12 2.61637074E+04 4.10900569E+01 2.71573430E+04 4 C6H5 FULVENYL RA A03/05C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.18218485E+01 1.69728200E-02-6.08273807E-06 9.80872464E-10-5.86876305E-14 2 5.07444189E+04-3.91774906E+01 4.38207659E-02 3.20479966E-02 2.74260552E-05 3 -6.83854398E-08 3.25016824E-11 5.46447646E+04 2.53346807E+01 5.62047726E+04 4 C6H5 FULVENYL M T05/97C 6H 5 0 0G 200.000 6000.000 1000. 1 1.29807636E+01 1.62661044E-02-5.90215593E-06 9.59452737E-10-5.77215384E-14 2 5.31703711E+04-4.45338857E+01-8.96711182E-01 4.31740526E-02 2.41329970E-06 3 -4.48391263E-08 2.43949284E-11 5.73811680E+04 2.94156683E+01 5.89769932E+04 4 C6H5Br Bromobenz T 7/10C 6.H 5.BR 1. 0.G 200.000 6000.000 1000. 1 1.31606607E+01 1.87039652E-02-6.76469039E-06 1.09752388E-09-6.59460800E-14 2 6.51429676E+03-4.44241107E+01 1.69850828E+00 2.66645058E-02 4.57510522E-05 3 -8.64968662E-08 3.85143133E-11 1.06734771E+04 2.00882869E+01 1.26164981E+04 4 C6H5Br+ Cation T 9/11C 6.H 5.BR 1.E -1.G 298.150 6000.000 1000. 1 1.33846111E+01 1.84441165E-02-6.65750023E-06 1.07875747E-09-6.47625828E-14 2 1.11761397E+05-4.43642325E+01-1.75455196E+00 5.54592328E-02-3.05736452E-05 3 -3.64812386E-09 6.70231039E-12 1.16193356E+05 3.50402157E+01 1.17861065E+05 4 o-C6H5BrO cis(Z) T 1/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 1000. 1 1.62069583E+01 1.81736207E-02-6.56882817E-06 1.06573198E-09-6.40485593E-14 2 -1.72227889E+04-5.88572122E+01-5.60438896E-01 5.15780524E-02-2.65589293E-06 3 -4.37455679E-08 2.41972816E-11-1.21113603E+04 3.04787324E+01-1.00844620E+04 4 o-C6H5BrO trans E T 2/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 1000. 1 1.55477584E+01 1.86288830E-02-6.70053766E-06 1.08344933E-09-6.49579575E-14 2 -1.52449204E+04-5.41638204E+01 4.33233846E-01 5.07093071E-02-1.12062338E-05 3 -2.88661313E-08 1.74244192E-11-1.06791895E+04 2.60268896E+01-8.44397565E+03 4 C6H5Cl chlorobenz T 1/06C 6.H 5.CL 1. 0.G 200.000 6000.000 1000. 1 1.30901399E+01 1.87767416E-02-6.79334385E-06 1.10243437E-09-6.62523384E-14 2 1.88362608E+02-4.54546468E+01 9.77172249E-01 3.00024214E-02 3.92995950E-05 3 -8.07708061E-08 3.66013371E-11 4.45896961E+03 2.20708028E+01 6.28869867E+03 4 C6H5CL+ Chlorobe T 9/11C 6.H 5.CL 1.E -1.G 298.150 6000.000 1000. 1 1.33336383E+01 1.84960439E-02-6.67781479E-06 1.08222649E-09-6.49784718E-14 2 1.06330815E+05-4.53856530E+01-2.24825312E+00 5.76240085E-02-3.45297933E-05 3 -3.19483303E-10 5.64263661E-12 1.10841621E+05 3.60885972E+01 1.12429476E+05 4 o-C6H5ClO cis(Z) T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 1000. 1 1.61735184E+01 1.81755630E-02-6.56338083E-06 1.06421495E-09-6.39319940E-14 2 -2.28772126E+04-5.98103172E+01-1.07354055E+00 5.44049418E-02-8.68621952E-06 3 -3.81399101E-08 2.22807120E-11-1.77051276E+04 3.16420669E+01-1.57486688E+04 4 o-C6H5ClO trans(E)T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 1000. 1 1.55142470E+01 1.86637402E-02-6.71439018E-06 1.08584225E-09-6.51081447E-14 2 -2.09761374E+04-5.52695399E+01-3.18133700E-01 5.46138170E-02-1.91924405E-05 3 -2.15535590E-08 1.49346473E-11-1.62995458E+04 2.81821483E+01-1.41720910E+04 4 C6H5ClO 2,4-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 1000. 1 1.51795595E+01 1.96991331E-02-7.15108952E-06 1.16305239E-09-7.00008591E-14 2 -1.11242043E+04-5.30610437E+01 1.69565645E+00 3.78571909E-02 2.39639291E-05 3 -6.58152265E-08 3.11191047E-11-6.58425435E+03 2.08957084E+01-4.29971219E+03 4 C6H5ClO 2,5-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 1000. 1 1.50103213E+01 1.99756951E-02-7.27896337E-06 1.18670757E-09-7.15400891E-14 2 -1.34849672E+04-5.27889463E+01 1.78698412E+00 3.92434580E-02 1.66121496E-05 3 -5.53241392E-08 2.65037680E-11-9.04656573E+03 1.95344336E+01-6.71957818E+03 4 C6H5F Fluorobenz T 7/10C 6.H 5.F 1. 0.G 200.000 6000.000 1000. 1 1.27113749E+01 1.91510743E-02-6.93687408E-06 1.12660936E-09-6.77421543E-14 2 -1.99218784E+04-4.48965234E+01 2.62731851E-01 3.08485986E-02 3.97360876E-05 3 -8.20740862E-08 3.72111105E-11-1.55352480E+04 2.44755035E+01-1.38793507E+04 4 C6H5F+ Cation T 9/11C 6.H 5.F 1.E -1.G 298.150 6000.000 1000. 1 1.29669658E+01 1.88494863E-02-6.81136107E-06 1.10451295E-09-6.63434249E-14 2 8.77590510E+04-4.47045172E+01-2.67218293E+00 5.78399808E-02-3.41712273E-05 3 -6.60485466E-10 5.70717544E-12 9.23094537E+04 3.71612867E+01 9.37830371E+04 4 C6H5I Iodobenzen T 7/10C 6.H 5.I 1. 0.G 200.000 6000.000 1000. 1 1.33736645E+01 1.87627447E-02-6.84193191E-06 1.11591315E-09-6.72888556E-14 2 1.33030078E+04-4.44152368E+01 1.93178979E+00 2.79645387E-02 4.02135174E-05 3 -7.91975312E-08 3.54307869E-11 1.74375817E+04 1.97895442E+01 1.94719833E+04 4 C6H5I+ Iodobenze T 97/1C 6.H 5.I 1.E -1.G 298.150 6000.000 1000. 1 1.35194541E+01 1.83580316E-02-6.63399453E-06 1.07572617E-09-6.46117052E-14 2 1.15779203E+05-4.40305387E+01-1.55037840E+00 5.52578757E-02-3.06642340E-05 3 -3.34960081E-09 6.56094312E-12 1.20190414E+05 3.50021721E+01 1.21909770E+05 4 C6H5NO Nitrosobe T 2/06C 6.H 5.N 1.O 1.G 200.000 6000.000 1000. 1 1.52437710E+01 1.94808510E-02-7.13914200E-06 1.16501325E-09-7.02443744E-14 2 1.67865880E+04-5.61775611E+01 1.68039494E+00 2.92539015E-02 5.20478105E-05 3 -9.72306912E-08 4.29288331E-11 2.17335652E+04 2.01971932E+01 2.38227802E+04 4 NITRO-BENZENE T11/97C 6H 5N 1O 2G 200.000 6000.000 1000. 1 1.71572651E+01 2.10600071E-02-7.92285643E-06 1.31641516E-09-8.03337816E-14 2 4.22627769E+02-6.59268666E+01 3.22564706E-01 4.78049433E-02 1.44052454E-05 3 -6.09010999E-08 2.98988437E-11 6.00070276E+03 2.56985144E+01 8.24268899E+03 4 C6H5O phenyox ra T11/10C 6.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.39194640E+01 1.82692821E-02-6.66348032E-06 1.08703146E-09-6.55586708E-14 2 1.01826410E+03-5.03399303E+01-3.13089926E-01 3.91633523E-02 2.25817444E-05 3 -6.76854803E-08 3.28002121E-11 5.67534849E+03 2.71661147E+01 7.40392398E+03 4 C6H5O 2,4-cyclo T06/03C 6.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.29030189E+01 1.90770078E-02-6.93077391E-06 1.12768340E-09-6.78871785E-14 2 2.36556456E+04-4.19987250E+01 1.42119736E+00 3.09988829E-02 3.06365948E-05 3 -6.78383584E-08 3.08907323E-11 2.77038599E+04 2.18583542E+01 2.96565883E+04 4 C6H5OO peroxy rad T03/06C 6.H 5.O 2. 0.G 200.000 6000.000 1000. 1 1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2 1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3 -7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4 C6H6(L) P10/86C 6H 6 0 0L 278.680 500.000 278.68 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 6.36693140E+01-6.00537145E-01 2.66794030E-03 3 -5.06311144E-06 3.63957227E-09-1.67086237E+03-2.43892912E+02 5.90293355E+03 4 C6H6 BENZENE g 6/01C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2 4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4 C6H6+ Benzene ion T07/10C 6.H 6.E -1. 0.G 298.150 6000.000 1000. 1 1.13239951E+01 2.00455354E-02-7.17705183E-06 1.15647943E-09-6.91549506E-14 2 1.12647885E+05-3.86872855E+01-2.36187504E+00 5.07560177E-02-2.00023139E-05 3 -1.27433675E-08 9.63134196E-12 1.16788463E+05 3.37616629E+01 1.18142861E+05 4 C6H6 Fulvene T12/10C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 C6H6 Benzvalen T02/04C 6.H 6. 0. 0.G 298.150 6000.000 1000. 1 1.18859885E+01 1.87773298E-02-6.69841929E-06 1.08549169E-09-6.53737102E-14 2 4.04476817E+04-4.23000157E+01-8.95191536E-01 2.53574082E-02 6.41883041E-05 3 -1.15420436E-07 5.17549322E-11 4.50723354E+04 2.98460408E+01 4.62959333E+04 4 C6H6 1,3-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.16492306E+01 1.91179786E-02-6.79248428E-06 1.08835980E-09-6.48105723E-14 2 4.20820448E+04-3.42312621E+01 1.49404579E+00 4.73666457E-02-3.35829125E-05 3 8.79564694E-09 9.24848243E-13 4.49182853E+04 1.82483063E+01 4.71901493E+04 4 C6H6 2,4-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.02546916E+01 2.06082372E-02-7.38382179E-06 1.18968316E-09-7.11140162E-14 2 3.96350323E+04-2.57727679E+01 5.34555093E+00 1.96720327E-02 2.42747636E-05 3 -4.20607694E-08 1.73660983E-11 4.17845840E+04 3.30280048E+00 4.43922646E+04 4 C6H6 1,5-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.27627347E+01 1.77516318E-02-6.31267704E-06 1.01181415E-09-6.02595474E-14 2 4.47746179E+04-3.91868742E+01 1.05462594E+00 5.30359803E-02-4.42294933E-05 3 1.60203849E-08-7.28253865E-13 4.78609473E+04 2.05280769E+01 5.01732177E+04 4 C6H6 1,2,4,5 A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.18041233E+01 1.90294928E-02-6.86057265E-06 1.10920501E-09-6.64442984E-14 2 4.23294268E+04-3.35946492E+01 3.10289191E+00 2.90180407E-02 1.88556724E-05 3 -4.87757671E-08 2.28149663E-11 4.53592635E+04 1.45726287E+01 4.76551215E+04 4 C6H6 1,2-Hexadi T11/10C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.28917993E+01 1.87846596E-02-6.75323481E-06 1.09103560E-09-6.53558491E-14 2 4.43776462E+04-4.07135109E+01 2.21979932E+00 3.93045111E-02-4.49195341E-06 3 -2.49701907E-08 1.38867376E-11 4.77608479E+04 1.65546134E+01 5.00871676E+04 4 C6H6 3,4-Dimethy T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.18846230E+01 1.94000819E-02-6.91019620E-06 1.10955461E-09-6.61840646E-14 2 3.53276495E+04-3.95844044E+01 8.75438580E-01 3.19344033E-02 2.88422272E-05 3 -6.81200940E-08 3.18859041E-11 3.90691932E+04 2.11423417E+01 4.08848444E+04 4 C6H6 1,3-Hexadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.22304631E+01 1.89883799E-02-6.73575131E-06 1.07834966E-09-6.41836493E-14 2 3.58932777E+04-3.78614683E+01 2.05823238E+00 3.89538627E-02-4.05258863E-06 3 -2.62016297E-08 1.47393810E-11 3.90476614E+04 1.64911833E+01 4.13120754E+04 4 C6H6 1,3-Butadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.23218959E+01 1.88371054E-02-6.66549991E-06 1.06532424E-09-6.33348904E-14 2 3.62403313E+04-3.86746959E+01 7.44284205E-01 4.72659274E-02-2.19463897E-05 3 -9.84218905E-09 9.27385794E-12 3.95566017E+04 2.18137752E+01 4.16703657E+04 4 C6H5OH,phenol g 8/00C 6.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.41552427E+01 1.99350340E-02-7.18219540E-06 1.16229002E-09-6.97147483E-14 2 -1.81287441E+04-5.17984911E+01-2.90978575E-01 4.08562397E-02 2.42829425E-05 3 -7.14477617E-08 3.46002146E-11-1.34129780E+04 2.68745637E+01-1.15940687E+04 4 C6H6O 2,4-cyclo T06/03C 6.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.26746353E+01 2.18954738E-02-7.93048713E-06 1.28766673E-09-7.74049768E-14 2 -8.76791877E+03-4.29349247E+01 1.42905833E+00 2.75022373E-02 4.89356224E-05 3 -8.89267073E-08 3.89096730E-11-4.52491549E+03 2.10316391E+01-2.60147621E+03 4 C6H5OOH hydroper T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2 -7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3 -8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4 C6H7 1,4-CyDiEne T 8/10C 6.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.14416904E+01 2.28023386E-02-8.21084119E-06 1.32793102E-09-7.96046682E-14 2 1.95096674E+04-3.89180376E+01 9.89769161E-01 2.08229745E-02 7.09544962E-05 3 -1.14720397E-07 4.92346711E-11 2.37120517E+04 2.20321792E+01 2.53560814E+04 4 C6H7+ 1,4 cyDiEne T01/12C 6.H 7.E -1. 0.G 298.150 6000.000 1000. 1 1.09123050E+01 2.33846328E-02-8.44681225E-06 1.36898972E-09-8.21878073E-14 2 9.99114716E+04-3.68235084E+01-2.80521377E+00 4.89071837E-02-6.43809191E-06 3 -2.69426602E-08 1.44157096E-11 1.04376474E+05 3.72195856E+01 1.05610553E+05 4 C6H7 1,3,5 Linear A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.26756164E+01 2.04172005E-02-7.25924649E-06 1.15611123E-09-6.84356944E-14 2 4.62236276E+04-3.66322038E+01 2.82605342E+00 3.48404920E-02 1.31406933E-05 3 -4.68820461E-08 2.29960533E-11 4.94582065E+04 1.70295025E+01 5.18836511E+04 4 C6H7 C5H5-1-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.27079227E+01 2.13529273E-02-7.71585835E-06 1.25058460E-09-7.50743824E-14 2 3.41136541E+04-4.24117660E+01 1.64289716E+00 2.65257755E-02 5.29482958E-05 3 -9.65595872E-08 4.29631206E-11 3.82157747E+04 2.03616391E+01 4.01818508E+04 4 C6H7 C5H5-3-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.31180563E+01 2.10247437E-02-7.60660029E-06 1.23388906E-09-7.41144871E-14 2 2.35701438E+04-4.51867987E+01-4.65377649E-02 3.96188470E-02 2.21522238E-05 3 -6.60053606E-08 3.19768019E-11 2.79177074E+04 2.66778342E+01 2.97451371E+04 4 C6H7 C5H4-1-CH3 T 1/12C 6.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.28996538E+01 2.12183240E-02-7.67565006E-06 1.24495899E-09-7.47731827E-14 2 2.05119449E+04-4.47534535E+01 5.64034275E-01 3.84201803E-02 1.94958520E-05 3 -5.95545053E-08 2.86869522E-11 2.46369899E+04 2.27464371E+01 2.65809107E+04 4 C6H7+ C5H4-1-CH3 T 1/12C 6.H 7.E -1. 0.G 298.150 6000.000 1000. 1 1.15301772E+01 2.20123236E-02-7.86460291E-06 1.26528409E-09-7.55727897E-14 2 1.15205971E+05-3.71651445E+01-1.46108993E+00 5.01602170E-02-1.75649676E-05 3 -1.40098641E-08 9.74331371E-12 1.19211756E+05 3.19146326E+01 1.20827325E+05 4 C6H5NH2(L) P 6/95C 6.H 7.N 1. 0.C 267.130 460.000 267.13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 4.76544974E+01-3.11868497E-01 1.30585811E-03 3 -2.19040282E-06 1.31395681E-09-4.38670916E+03-1.96839076E+02 3.78855759E+03 4 C6H7N Aniline T02/12C 6.H 7.N 1. 0.G 200.000 6000.000 1000. 1 1.40259856E+01 2.24205863E-02-8.00979253E-06 1.28917984E-09-7.70419644E-14 2 3.75998050E+03-5.24395750E+01-4.73668027E-01 3.99580121E-02 3.36490089E-05 3 -8.14187230E-08 3.79342873E-11 8.67936395E+03 2.74201260E+01 1.04684461E+04 4 C6H7O5(NO2)3 NC T 7/10C 6.H 7.O 11.N 3.G 200.000 6000.000 1000. 1 4.83471632E+02-7.12817372E-01 3.61866861E-04-7.27360812E-08 5.06439802E-12 2 -2.72291069E+05-2.67125054E+03 4.69534423E+00 9.25489601E-02 2.89557717E-05 3 -1.19306239E-07 5.79556010E-11-8.41632854E+04-5.91311936E-01-7.86024432E+04 4 C6H8 DIHYDROBENZVAT02/04C 6.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.28729403E+01 2.38087609E-02-8.69023186E-06 1.41812611E-09-8.55395874E-14 2 2.09789566E+04-4.90200962E+01 6.73185642E-01 1.27777539E-02 1.15643866E-04 3 -1.73057475E-07 7.32867255E-11 2.61939628E+04 2.39322490E+01 2.76769166E+04 4 C6H8 CY C5H5-1-CH3A03/05C 6.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2 7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4 C6H8 3-CH3-1,3C5H5T 1/07C 6.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.11438571E+01 2.51265706E-02-9.00536078E-06 1.45167109E-09-8.68188102E-14 2 6.15685018E+03-3.61900531E+01 3.15023799E+00 1.30929547E-02 8.49819174E-05 3 -1.23780433E-07 5.11852420E-11 9.89179835E+03 1.29939079E+01 1.19433443E+04 4 C6H8 L 8/89C 6H 8 0 0G 200.000 6000.000 1000. 1 0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2 0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4 H8C6 (1,3-CYCLO) T 2/90H 8C 6 0 0G 200.000 6000.000 1000. 1 0.11779870E+02 0.25519980E-01-0.92666947E-05 0.15068122E-08-0.90658701E-13 2 0.65486686E+04-0.41618805E+02 0.17265319E+01 0.14887612E-01 0.94809230E-04 3 -0.14083394E-06 0.58859873E-10 0.11021297E+05 0.19130886E+02 0.12784878E+05 4 C6H8 (1,4-CYCLO) T 2/90C 6H 8 0 0G 200.000 6000.000 1000. 1 0.11453943E+02 0.25861139E-01-0.94007909E-05 0.15296731E-08-0.92076611E-13 2 0.69849680E+04-0.40634874E+02 0.19018200E+01 0.14819394E-01 0.91312194E-04 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3.58243434E-02-1.32110852E-05 2.17202521E-09-1.31730622E-13 2 -2.28092102E+04-5.53518322E+01 4.04357527E+00-6.19608335E-03 1.76622274E-04 3 -2.22968474E-07 8.63668578E-11-1.69203544E+04 8.52527441E+00-1.48294969E+04 4 C6H12O Cy-hexanol T12/11C 6.H 12.O 1. 0.G 200.000 6000.000 1000. 1 1.33838596E+01 3.64055902E-02-1.30423213E-05 2.10192407E-09-1.25689082E-13 2 -4.27691408E+04-5.10997505E+01 2.34802228E+00 1.92215008E-02 1.16646650E-04 3 -1.68729323E-07 6.92365140E-11-3.75355446E+04 1.70759153E+01-3.52513339E+04 4 C6H12O2 Caproic acT01/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000. 1 1.46941620E+01 3.69222180E-02-1.32903968E-05 2.14753504E-09-1.28618778E-13 2 -6.76910877E+04-4.76096538E+01 8.60061113E+00 6.85614684E-05 1.44867152E-04 3 -1.86132195E-07 7.29407696E-11-6.34338368E+04-3.24945069E+00-5.99200213E+04 4 C6H12O2 MeValere T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000. 1 1.58378240E+01 3.59717328E-02-1.32768107E-05 2.17509303E-09-1.31371100E-13 2 -6.21465723E+04-5.16852808E+01 9.94009566E+00-1.94237664E-03 1.43058991E-04 3 -1.79758128E-07 6.92778856E-11-5.78022694E+04-7.90691578E+00-5.39835743E+04 4 C6H12O2 Butyric T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000. 1 1.48730879E+01 3.76656586E-02-1.39006716E-05 2.27853312E-09-1.37692123E-13 2 -6.36313780E+04-4.63993258E+01 1.04671462E+01-9.87189569E-03 1.64412784E-04 3 -2.01280378E-07 7.70512593E-11-5.94425403E+04-9.02759989E+00-5.56693501E+04 4 C6H12O6 Glucose T 6/10C 6.H 12.O 6. 0.G 200.000 6000.000 1000. 1 2.71159614E+01 3.55978773E-02-1.26796327E-05 2.03397537E-09-1.21203313E-13 2 -1.37163924E+05-1.12300444E+02 1.56615747E+00 7.90442097E-02 1.94257492E-05 3 -9.70843789E-08 4.89952405E-11-1.29082781E+05 2.54526657E+01-1.25099663E+05 4 C6H13 n-hexyl P10/83C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.39163141E+01 3.48510892E-02-1.26898935E-05 2.07144196E-09-1.24756674E-13 2 -4.01785625E+03-4.33071846E+01 8.76348959E+00 2.16244832E-03 1.31674686E-04 3 -1.73828247E-07 6.92518175E-11-5.42630596E+02-5.91729689E+00 3.01881891E+03 4 C6H13 2-Hexyl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.41986473E+01 3.46787125E-02-1.25515738E-05 2.02767674E-09-1.21224274E-13 2 -3.68102477E+03-4.23012097E+01 7.58145549E+00 1.89615514E-02 8.16571755E-05 3 -1.18091545E-07 4.81236008E-11-2.27328454E+02 5.28216352E-05 3.38664816E+03 4 C6H13 2M-1yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.36085138E+01 3.39146566E-02-1.21614746E-05 1.95675271E-09-1.16757847E-13 2 -2.56836652E+03-4.22106248E+01 6.32753023E+00 2.29432563E-02 7.00368709E-05 3 -1.05250882E-07 4.31449156E-11 9.48442814E+02 2.87731563E+00 4.28589634E+03 4 C6H13 2M-5yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.30255399E+01 3.46052579E-02-1.24155454E-05 1.99658702E-09-1.19050622E-13 2 -2.77515469E+03-3.72134757E+01 6.60629923E+00 1.98623693E-02 7.69757749E-05 3 -1.11917751E-07 4.55660959E-11 5.59978604E+02 3.72645563E+00 3.89288413E+03 4 C6H13 2M-4yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.30098703E+01 3.47425832E-02-1.24788818E-05 2.00755656E-09-1.19720967E-13 2 -4.20396046E+03-3.83895964E+01 6.32479866E+00 2.55005418E-02 5.87383483E-05 3 -9.03289388E-08 3.69266574E-11-9.62096601E+02 2.93990634E+00 2.41493678E+03 4 C6H13 2-M-2yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.27183265E+01 3.50419951E-02-1.26214954E-05 2.03554638E-09-1.21626246E-13 2 -4.50680272E+03-3.66810455E+01 7.00863829E+00 1.91966023E-02 7.32824258E-05 3 -1.04058649E-07 4.16237288E-11-1.33458073E+03 5.81908346E-01 2.06973015E+03 4 C6H14(L) n-hexa P 4/85C 6.H 14. 0. 0.C 177.860 300.000 300. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.23581200E+01-1.55919703E-01 6.05367043E-04 3 -5.71237410E-07-1.30759900E-10-3.07686562E+04-1.23866466E+02-2.38931699E+04 4 C6H14,n-hexane g 6/01C 6.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.95158086E+01 2.67753942E-02-7.49783741E-06 1.19510646E-09-7.51957473E-14 2 -2.94362466E+04-7.74895497E+01 9.87121167E+00-9.36699002E-03 1.69887865E-04 3 -2.15019520E-07 8.45407091E-11-2.37185495E+04-1.24999353E+01-2.00757471E+04 4 C6H14 2-MePentan T 3/10C 6.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.32461305E+01 3.80066597E-02-1.36577010E-05 2.19972944E-09-1.31326304E-13 2 -2.76226987E+04-4.18371750E+01 6.71148500E+00 2.24792623E-02 7.64011760E-05 3 -1.10166070E-07 4.42376391E-11-2.41263234E+04 1.63540681E-01-2.06479862E+04 4 C6H14 3-MethylPe T 4/10C 6.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.22723166E+01 3.79717489E-02-1.36423014E-05 2.19692163E-09-1.31144406E-13 2 -2.71169929E+04-3.62407738E+01 6.75963800E+00 1.67429319E-02 8.85667130E-05 3 -1.21652041E-07 4.82502991E-11-2.37736254E+04 1.15139697E+00-2.04492156E+04 4 C6H14 2,2-DMButan T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.22507889E+01 3.78130625E-02-1.34821406E-05 2.16238407E-09-1.28777485E-13 2 -2.86799349E+04-3.84716270E+01 5.49651855E+00 3.15927262E-02 4.50152775E-05 3 -7.29285883E-08 2.94393835E-11-2.54555248E+04 2.79513100E+00-2.21450558E+04 4 C6H14 2,3-DiMeth T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.21074318E+01 3.79781055E-02-1.35513801E-05 2.17470277E-09-1.29564043E-13 2 -2.76970419E+04-3.78070624E+01 5.98759718E+00 2.61324277E-02 5.94131286E-05 3 -8.78415279E-08 3.48876704E-11-2.44752605E+04 1.08178238E+00-2.11607640E+04 4 C6H14O 1-hexanol T 6/06C 6.H 14.O 1. 0.G 200.000 6000.000 1000. 1 1.37864498E+01 4.08041793E-02-1.45869163E-05 2.34713729E-09-1.40186509E-13 2 -4.56238922E+04-4.92849589E+01 6.49555116E+00 5.72279455E-03 1.46632422E-04 3 -1.93096407E-07 7.64563028E-11-4.09904924E+04 1.54922612E+00-3.78494944E+04 4 C6H14O 2-hexanol T 7/10C 6.H 14.O 1. 0.G 200.000 6000.000 1000. 1 1.42081596E+01 4.01725528E-02-1.43000923E-05 2.29435762E-09-1.36757175E-13 2 -4.83900143E+04-5.02252916E+01 6.96299541E+00 1.04291937E-02 1.28852556E-04 3 -1.72529709E-07 6.85231849E-11-4.40166915E+04-9.00731768E-01-4.06473262E+04 4 C6H14O 3-Hexanol D02/11C 6.H 14.O 1. 0.G 200.000 6000.000 1000. 1 1.55400308E+01 3.93465732E-02-1.39833163E-05 2.24105666E-09-1.33476692E-13 2 -4.80971714E+04-5.78281787E+01 7.07296067E+00 1.73557079E-02 1.12931398E-04 3 -1.58288456E-07 6.39392579E-11-4.36217419E+04-3.31456751E+00-4.00264117E+04 4 BENZOTRIFUROXAN T 8/99C 6N 6O 6 0G 200.000 6000.000 1000. 1 3.25028258E+01 1.96519737E-02-7.62353333E-06 1.29360949E-09-8.01216134E-14 2 -1.33442030E+04-1.47193860E+02-8.43434844E-01 1.03343605E-01-6.42039528E-05 3 -7.99732470E-09 1.54458617E-11-3.76608113E+03 2.69680087E+01 4 C7 linear singlet T04/09C 7. 0. 0. 0.G 200.000 6000.000 1000. 1 1.26083266E+01 6.67144456E-03-2.52621952E-06 4.22093703E-10-2.58706421E-14 2 1.54475261E+05-3.71489229E+01 3.38696683E+00 4.56108600E-02-7.47844134E-05 3 6.56305567E-08-2.26941954E-11 1.56544526E+05 7.67058229E+00 1.59039879E+05 4 C7F16 T12/94C 7F 16 0 0G 298.150 5000.000 1000. 1 0.49255494E+02 0.15917852E-01-0.66760164E-05 0.12359725E-08-0.84204573E-13 2 -0.42550985E+06-0.20796807E+03-0.31954899E+01 0.18606616E+00-0.21215520E-03 3 0.11047553E-06-0.21600066E-10-0.41264667E+06 0.55907556E+02-0.40699560E+06 4 C7H linear T11/07C 7.H 1. 0. 0.G 200.000 6000.000 1000. 1 1.38132116E+01 7.95859010E-03-2.91518811E-06 4.76873382E-10-2.88137491E-14 2 1.26161388E+05-4.23319022E+01 1.11875016E+00 6.91735517E-02-1.24650496E-04 3 1.12445894E-07-3.87830270E-11 1.28585392E+05 1.73765697E+01 1.31096120E+05 4 C7H4 CH(CCH)3 T08/02C 7.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.29422979E+01 1.62480659E-02-5.88121491E-06 9.54331104E-10-5.73366914E-14 2 7.57321451E+04-4.32325986E+01-5.84080437E-01 5.22529624E-02-3.19358974E-05 3 -3.67937454E-09 8.15253334E-12 7.94574218E+04 2.67188586E+01 8.13198132E+04 4 C7H5N PhenylCN T09/06C 7.H 5.N 1. 0.G 200.000 6000.000 1000. 1 1.39611995E+01 2.07534433E-02-7.52243164E-06 1.22215832E-09-7.35027372E-14 2 1.91070298E+04-4.92867771E+01 8.92342266E-01 3.58896831E-02 3.08693607E-05 3 -7.31392091E-08 3.38286898E-11 2.36204064E+04 2.29691290E+01 2.56258055E+04 4 TNT Solid Yin T12/08C 7.H 5.N 3.O 6.G 290.000 353.800 353. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 4.76323267E+03-6.62925737E+01 3.45483562E-01 3 -7.95964538E-04 6.85394484E-07-2.83973511E+05-1.70172124E+04-7.59857165E+03 4 C7H5(NO2)3 (TNT) A 8/05C 7.H 5.N 3.O 6.G 200.000 6000.000 1000. 1 3.18243437E+01 2.61420691E-02-1.00880385E-05 1.69978925E-09-1.04624131E-13 2 -1.04731295E+04-1.37140750E+02 3.19573446E+00 8.62220253E-02-2.31687328E-05 3 -4.31207526E-08 2.63452650E-11-1.60910932E+03 1.54067756E+01 2.89852800E+03 4 Tetryl Solid Yin T12/08C 7.H 5.N 5.O 8.G 290.000 401.500 401.5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-2.53679003E+03 2.97271189E+01-1.28541885E-01 3 2.45677286E-04-1.74152468E-07 1.72331689E+05 9.51707706E+03 4.93152332E+03 4 C7H5O C6H5-C*O T08/08C 7.H 5.O 1. 0.G 200.000 6000.000 1000. 1 1.47994023E+01 1.95514720E-02-7.08123633E-06 1.14801298E-09-6.89549591E-14 2 8.24960660E+03-5.20904315E+01 1.46730503E+00 3.41141681E-02 3.62308046E-05 3 -8.05023430E-08 3.70387613E-11 1.28540546E+04 2.17255734E+01 1.49862955E+04 4 C7H6O C6H5-CHO T08/08C 7.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.56015162E+01 2.18827888E-02-8.01082769E-06 1.30962791E-09-7.91372656E-14 2 -1.20437393E+04-5.86979950E+01 1.57674040E+00 3.02180643E-02 5.99285319E-05 3 -1.09114726E-07 4.80953568E-11-6.86186490E+03 2.06412628E+01-4.71212086E+03 4 C7H6O2 C6H5-COOH T 2/11C 7.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.61565224E+01 2.36670124E-02-8.61709181E-06 1.40139341E-09-8.42751215E-14 2 -4.35702715E+04-5.92512040E+01 1.61115192E+00 3.47975197E-02 5.39575952E-05 3 -1.04489253E-07 4.66465473E-11-3.83218865E+04 2.24209816E+01-3.60026364E+04 4 C7H7 Cyheptatrien A09/05C 7.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.37839351E+01 2.32922891E-02-8.36543230E-06 1.35064040E-09-8.08726926E-14 2 2.71779724E+04-4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05 3 -9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04 4 C7H7 Benzyl rad T08/90C 7H 7 0 0G 200.000 6000.000 1000. 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 -0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 0.25317186E+05 4 C7H7+ C6H5CH2*+ T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 1000. 1 1.33134528E+01 2.33539919E-02-8.41216355E-06 1.36117066E-09-8.16376509E-14 2 1.03918244E+05-4.94188657E+01-4.34522136E+00 6.39140303E-02-2.83974977E-05 3 -1.23158691E-08 1.06793721E-11 1.09225735E+05 4.38643233E+01 1.10500799E+05 4 C7H7 Quadricy Ap. T05/04C 7.H 7. 0. 0.G 250.000 6000.000 1000. 1 1.45613991E+01 2.25398262E-02-8.08474676E-06 1.30450216E-09-7.80859341E-14 2 5.71439268E+04-5.78471674E+01-1.70080734E+00 3.04385802E-02 8.67461662E-05 3 -1.54864793E-07 6.96237489E-11 6.29484088E+04 3.38049379E+01 6.42874387E+04 4 C7H7 Quadri Base T05/04C 7.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.37020207E+01 2.35155030E-02-8.48400888E-06 1.37418106E-09-8.24731805E-14 2 6.29321526E+04-5.31007268E+01-8.65667695E-01 2.02947038E-02 1.09980739E-04 3 -1.75783782E-07 7.63992292E-11 6.86151415E+04 3.14499535E+01 6.99194396E+04 4 C7H7 QuadriShould T05/04C 7.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.37942752E+01 2.34051131E-02-8.43790562E-06 1.36605463E-09-8.19586557E-14 2 6.38188219E+04-5.36181270E+01-9.44867622E-01 2.05614652E-02 1.10443183E-04 3 -1.77155804E-07 7.71416023E-11 6.95385117E+04 3.18007641E+01 7.08327779E+04 4 C7H7+ C5H4*CH=CH2 T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 1000. 1 1.37056668E+01 2.31570207E-02-8.27091647E-06 1.33058018E-09-7.94765700E-14 2 1.21663988E+05-4.89981195E+01-2.72312101E+00 6.38004741E-02-3.57169511E-05 3 -2.29125202E-09 6.77372467E-12 1.26454545E+05 3.70614672E+01 1.28161491E+05 4 C7H7O C6H5CH2O T10/06C 7.H 7.O 1. 0.G 200.000 6000.000 1000. 1 1.53622870E+01 2.44734564E-02-8.88520657E-06 1.44086796E-09-8.64632894E-14 2 7.83668460E+03-5.60472783E+01 1.39523472E+00 3.46572164E-02 5.32061504E-05 3 -1.03005070E-07 4.60514101E-11 1.28986478E+04 2.24851068E+01 1.51432991E+04 4 C7H8(L) Toluene P10/86C 7H 8 0 0L 178.150 500.000 500. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.93676022E+01-1.94722686E-01 9.74773096E-04 3 -1.91472689E-06 1.48097019E-09-4.16318442E+03-1.12019966E+02 1.46490894E+03 4 C7H8 Toluene g 1/93C 7.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.29393610E+01 2.66922277E-02-9.68422041E-06 1.57392386E-09-9.46671699E-14 2 -6.76971149E+02-4.67249759E+01 1.61200102E+00 2.11179855E-02 8.53239986E-05 3 -1.32568501E-07 5.59411406E-11 4.09654820E+03 2.02969771E+01 6.03402967E+03 4 C7H8 NorbornadieneT12/11C 7.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.39554638E+01 2.61958467E-02-9.49915916E-06 1.54347110E-09-9.28250660E-14 2 2.14692490E+04-5.61060502E+01-1.65170412E+00 3.06548739E-02 8.75980641E-05 3 -1.51283728E-07 6.67852920E-11 2.73123387E+04 3.29196783E+01 2.86888853E+04 4 C7H8 Quadricyclen T05/04C 7.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.35968758E+01 2.61807581E-02-9.41882302E-06 1.52264588E-09-9.12588456E-14 2 3.33651653E+04-5.49086727E+01-5.59833875E-01 1.42094434E-02 1.36122373E-04 3 -2.06102120E-07 8.81203349E-11 3.92576729E+04 2.92384866E+01 4.05592633E+04 4 C7H8 CyTriEne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.32622377E+01 2.66001521E-02-9.59357633E-06 1.55312880E-09-9.31674960E-14 2 3.78986233E+04-4.89737596E+01 1.32860638E+00 2.71114749E-02 6.96550313E-05 3 -1.16480188E-07 5.01138504E-11 4.26273164E+04 2.01179034E+01 4.46373311E+04 4 C7H8 1,6-diyne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.42470330E+01 2.51617734E-02-8.94292233E-06 1.43341325E-09-8.53830962E-14 2 4.11205506E+04-4.75630597E+01 2.65093957E+00 4.75341967E-02-6.58275161E-06 3 -2.70984772E-08 1.53100068E-11 4.47976035E+04 1.46491901E+01 4.75962451E+04 4 C7H8O CRESOL L 6/87C 7H 8O 1 0G 200.000 6000.000 1000. 1 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 C7H8O C6H5CH2OH T10/06C 7.H 8.O 1. 0.G 200.000 6000.000 1000. 1 1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2 -1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3 -1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4 C7H9 C5H4(CH3)= T01/07C 7.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.39245796E+01 2.79286904E-02-9.99836767E-06 1.61057556E-09-9.62752638E-14 2 1.60513186E+04-4.93760786E+01 1.53651537E+00 3.56731615E-02 4.76610141E-05 3 -9.24563238E-08 4.09548354E-11 2.06538560E+04 2.07163309E+01 2.29552346E+04 4 C7H10 cyC5H9-CCH T12/06C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.22833839E+01 3.22013289E-02-1.14592411E-05 1.83811276E-09-1.09541102E-13 2 1.34286021E+04-4.06082916E+01 2.86272866E+00 2.38049350E-02 8.02798077E-05 3 -1.24667333E-07 5.24739048E-11 1.75774436E+04 1.60167792E+01 1.99766952E+04 4 C7H10 55C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.35513694E+01 3.03232185E-02-1.08196656E-05 1.73886446E-09-1.03773179E-13 2 2.88466050E+03-4.93145649E+01 2.65601414E+00 3.03350285E-02 6.15713663E-05 3 -1.04737215E-07 4.48648193E-11 7.26906805E+03 1.39904350E+01 9.76743548E+03 4 C7H10 25C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.31018044E+01 3.08570426E-02-1.10422039E-05 1.77807183E-09-1.06255413E-13 2 2.18359797E+03-4.58951963E+01 4.03133755E+00 1.97862956E-02 8.46427367E-05 3 -1.25638841E-07 5.17669302E-11 6.37404908E+03 9.49365332E+00 8.97939818E+03 4 C7H10 24C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.28453983E+01 3.11789498E-02-1.11789159E-05 1.80235187E-09-1.07798743E-13 2 9.29739005E+02-4.37888571E+01 5.40586769E+00 1.26772916E-02 9.66456326E-05 3 -1.34077901E-07 5.38890948E-11 4.84926718E+03 3.98517834E+00 7.63882899E+03 4 C7H10 23C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.26019178E+01 3.14137950E-02-1.12681755E-05 1.81733827E-09-1.08721534E-13 2 7.19836540E+02-4.29613300E+01 5.21719650E+00 7.49754185E-03 1.15982129E-04 3 -1.57713936E-07 6.34732228E-11 4.81234593E+03 5.62322352E+00 7.44408414E+03 4 C7H10 Norbornene T12/11C 7.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.28863777E+01 3.21706053E-02-1.15721535E-05 1.87019037E-09-1.12052695E-13 2 2.30989115E+03-5.06062248E+01 8.86065232E-01 1.03178176E-02 1.46639388E-04 3 -2.09776305E-07 8.71760018E-11 7.95342999E+03 2.37628319E+01 9.59835468E+03 4 C7H10N2O2 BiCyclo A03/05C 7.H 10.N 2.O 2.G 200.000 6000.000 1000. 1 1.96060519E+01 3.73054041E-02-1.35239585E-05 2.19726296E-09-1.32143513E-13 2 -5.08633503E+04-7.95529585E+01 4.34875690E+00 2.92049811E-02 1.11748661E-04 3 -1.70563354E-07 7.07135716E-11-4.42923725E+04 1.11802583E+01-4.10141085E+04 4 C7H12 Norbornane T12/11C 7.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.39228579E+01 3.73837472E-02-1.36296913E-05 2.22219384E-09-1.33947092E-13 2 -1.46711368E+04-5.85439380E+01 2.01386747E+00 9.93862015E-04 1.88682391E-04 3 -2.55851330E-07 1.03926370E-10-8.29824697E+03 1.89637260E+01-6.44318619E+03 4 C7H12 Cy-heptene T11/06C 7.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.38899362E+01 3.72244039E-02-1.35249550E-05 2.19988887E-09-1.32378631E-13 2 -8.85338254E+03-5.56568401E+01 2.57380844E+00 1.43453380E-02 1.36079279E-04 3 -1.91237136E-07 7.78956054E-11-3.21214056E+03 1.55611621E+01-9.46047332E+02 4 C7H13 Cyheptanyl T11/06C 7.H 13. 0. 0.G 200.000 6000.000 1000. 1 1.31617406E+01 3.99782375E-02-1.43822325E-05 2.32397677E-09-1.39209742E-13 2 1.65726734E+03-4.85663807E+01 5.08194959E+00 3.18392986E-03 1.58330877E-04 3 -2.08396268E-07 8.27420243E-11 6.66699015E+03 7.20436454E+00 9.34976565E+03 4 C7H13 1-Heptyl-4enT 8/03C 7.H 13. 0. 0.G 298.150 5000.000 1000. 1 1.96156993E+01 2.79893895E-02-8.63561102E-06 1.37238476E-09-8.74339134E-14 2 6.68057660E+03-7.22430700E+01-7.36601903E+00 1.18305132E-01-1.40059342E-04 3 9.69766801E-08-2.75226297E-11 1.38982991E+04 6.44453158E+01 1.59016466E+04 4 C7H13 1-hepten4-ylT 3/00C 7.H 13. 0. 0.G 298.150 5000.000 1000. 1 1.60018015E+01 3.54427457E-02-1.32165151E-05 2.31246011E-09-1.53963769E-13 2 7.55716567E+03-4.44583440E+01 3.79165044E+00 4.06710071E-02 4.73501574E-05 3 -9.16895795E-08 4.01452434E-11 1.24049636E+04 2.56340050E+01 1.55992356E+04 4 C7H14,1-heptene P 4/87C 7.H 14. 0. 0.G 200.000 6000.000 1000. 1 2.00329343E+01 3.01875580E-02-9.96912897E-06 1.59376458E-09-9.64314031E-14 2 -1.70512608E+04-7.66778730E+01 8.70539860E+00 2.80074488E-03 1.55206000E-04 3 -2.09014025E-07 8.40505778E-11-1.12661494E+04-4.46493550E+00-7.54824999E+03 4 C7H14 CY-HEPTANE T 2/95C 7H 14 0 0G 200.000 6000.000 1000. 1 0.14662282E+02 0.41924851E-01-0.15223369E-04 0.24749860E-08-0.14888013E-12 2 -0.22745683E+05-0.60364838E+02 0.31165462E+01 0.12618947E-01 0.15692523E-03 3 -0.21682238E-06 0.87851529E-10-0.16705601E+05 0.13720905E+02-0.14216111E+05 4 C7H14O MIAK T11/11C 7.H 14.O 1. 0.G 200.000 6000.000 1000. 1 1.57341445E+01 4.05838983E-02-1.46405854E-05 2.36367986E-09-1.41348054E-13 2 -4.51642447E+04-5.35442142E+01 8.18989189E+00 1.57448064E-02 1.13248410E-04 3 -1.55104107E-07 6.18207875E-11-4.08555919E+04-3.53704134E+00-3.69907547E+04 4 C7H14O2 Enanthic T07/09C 7.H 14.O 2. 0.G 200.000 6000.000 1000. 1 1.67240869E+01 4.31081158E-02-1.55091657E-05 2.50534957E-09-1.50023076E-13 2 -7.32103108E+04-5.84003493E+01 9.72265862E+00-1.09813847E-03 1.72531374E-04 3 -2.21101285E-07 8.66237546E-11-6.82390321E+04-7.00811129E+00-6.42607682E+04 4 C7H14O2 MeCaproateT08/09C 7.H 14.O 2. 0.G 200.000 6000.000 1000. 1 1.74970778E+01 4.34419251E-02-1.58592465E-05 2.58057193E-09-1.55157336E-13 2 -7.00083284E+04-6.25380053E+01 9.95476041E+00 3.44198183E-03 1.60070510E-04 3 -2.06995725E-07 8.10336441E-11-6.49529775E+04-8.84089214E+00-6.07885732E+04 4 C7H15 n-heptyl P10/83C 7.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.62821576E+01 4.05173319E-02-1.47864964E-05 2.41765375E-09-1.45777261E-13 2 -7.70462623E+03-5.42048086E+01 1.02804605E+01 7.01556769E-04 1.59552077E-04 3 -2.09594137E-07 8.33449128E-11-3.60308958E+03-1.03021411E+01 5.27992630E+02 4 C7H15 Neoheptyl-1T11/06C 7.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.52666131E+01 4.00125119E-02-1.43004812E-05 2.29366844E-09-1.36513042E-13 2 -7.29946113E+03-5.03196729E+01 5.41277138E+00 4.18554886E-02 4.16692779E-05 3 -8.04010038E-08 3.45992652E-11-3.29718166E+03 6.80134444E+00 4.02573333E+02 4 C7H15 NEOPENTYL-2T09/06C 7.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.54723688E+01 3.98401859E-02-1.42645004E-05 2.29168756E-09-1.36572491E-13 2 -8.04601795E+03-5.08362222E+01 6.14236886E+00 4.31168500E-02 3.15175070E-05 3 -6.58680014E-08 2.82944448E-11-4.26130046E+03 3.05760810E+00-3.51899390E+02 4 C7H15O 3,3-dimet T10/99C 7H 15O 1 0G 298.150 5000.000 1000. 1 2.09858953E+01 3.85709050E-02-1.46086654E-05 2.59555359E-09-1.75052645E-13 2 -2.75558714E+04-9.67484012E+01 1.76386765E-01 7.26245771E-02 2.14651033E-07 3 -5.23551849E-08 2.64458952E-11-2.03008094E+04 1.71949368E+01-1.71093666E+04 4 C7H16(L) n-Heptan P10/75C 7H 16 0 0L 200.000 380.000 380. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 6.98058594E+01-6.30275879E-01 3.08862295E-03 3 -6.40121661E-06 5.09570496E-09-3.68238127E+04-2.61086466E+02-2.69829491E+04 4 C7H16,n-heptane P10/85C 7.H 16. 0. 0.G 200.000 6000.000 1000. 1 2.04565203E+01 3.48575357E-02-1.09226846E-05 1.67201776E-09-9.81024850E-14 2 -3.25556365E+04-8.04405017E+01 1.11532994E+01-9.49419773E-03 1.95572075E-04 3 -2.49753662E-07 9.84877715E-11-2.67688904E+04-1.59096837E+01-2.25846141E+04 4 C7H16 ISOHEPTANE P10/85C 7.H 16. 0. 0.G 200.000 6000.000 1000. 1 1.13546228E+01 5.10820304E-02-1.80753140E-05 2.28279573E-09-1.03734486E-13 2 -2.99353806E+04-3.10112766E+01 4.22047542E+00 3.93948706E-02 7.53934996E-05 3 -1.24221160E-07 5.17527152E-11-2.68592255E+04 1.24262933E+01-2.34048669E+04 4 C7H16 NEOHEPTAN T10/99C 7H 16 0 0G 298.150 5000.000 1000. 1 1.89468643E+01 4.04407738E-02-1.51815251E-05 2.67111667E-09-1.78560754E-13 2 -3.48922658E+04-7.70247830E+01 1.55493237E+00 5.93804185E-02 3.04203450E-05 3 -8.22181963E-08 3.74203901E-11-2.84682415E+04 2.02705469E+01-2.52414153E+04 4 C7H16O n-heptanol T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 1000. 1 1.84382417E+01 4.68571005E-02-1.68015382E-05 2.70591700E-09-1.61641074E-13 2 -5.04942851E+04-6.47364246E+01 1.30898669E+01-9.17359421E-03 2.00518015E-04 3 -2.51395937E-07 9.79997294E-11-4.56772244E+04-2.02599662E+01-4.08611933E+04 4 C7H16O neo-C7H16O T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 1000. 1 2.15862274E+01 4.45596381E-02-1.58842459E-05 2.54778558E-09-1.51753125E-13 2 -5.33925007E+04-8.03499705E+01 9.59318308E+00 4.56888680E-02 5.48319524E-05 3 -9.96686217E-08 4.22122704E-11-4.84548403E+04-1.05111542E+01-4.32565046E+04 4 C8 linear singlet EG8/09C 8. 0. 0. 0.G 200.000 6000.000 1000. 1 1.39892773E+01 8.24258701E-03-3.12207319E-06 5.21752007E-10-3.19830408E-14 2 1.70263611E+05-4.38515149E+01 3.26682054E+00 4.98454175E-02-7.42017112E-05 3 6.09723820E-08-2.02833487E-11 1.72815481E+05 9.06621258E+00 1.75460306E+05 4 C8 linear triplet EG8/09C 8. 0. 0. 0.G 200.000 6000.000 1000. 1 1.40849426E+01 8.15422719E-03-3.08960889E-06 5.16436627E-10-3.16618571E-14 2 1.76851253E+05-4.78224358E+01 3.14179210E+00 5.14027442E-02-7.82215622E-05 3 6.51158748E-08-2.18045132E-11 1.79418841E+05 5.99769642E+00 1.82067561E+05 4 C8H linear T11/07C 8.H 1. 0. 0.G 200.000 6000.000 1000. 1 1.54383071E+01 9.24389936E-03-3.39124765E-06 5.55261097E-10-3.35697449E-14 2 1.42424404E+05-4.91897494E+01 1.00474547E+00 8.10704290E-02-1.50045030E-04 3 1.37957614E-07-4.81751083E-11 1.45107015E+05 1.82487241E+01 1.47934154E+05 4 C8H2 linear T11/07C 8.H 2. 0. 0.G 200.000 6000.000 1000. 1 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4 C8H5 HCC-CH=CH-C T 5/06C 8.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.70923625E+01 1.68784132E-02-6.06532460E-06 9.78731597E-10-5.85568737E-14 2 9.06391769E+04-5.58864227E+01 1.78643009E+00 7.32587223E-02-9.17302217E-05 3 6.36392464E-08-1.81285512E-11 9.42587907E+04 1.99260126E+01 9.73543090E+04 4 C8H5 C6H5-CC* T12/06C 8.H 5. 0. 0.G 200.000 6000.000 1000. 1 1.45430114E+01 2.02785496E-02-7.36298153E-06 1.19771535E-09-7.20964829E-14 2 7.20671458E+04-5.18466294E+01 1.77837769E+00 3.24193784E-02 3.85015803E-05 3 -8.03841588E-08 3.62690208E-11 7.66004229E+04 1.93639058E+01 7.87700143E+04 4 C8H6 C6H5CCH T12/06C 8.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 C8H6 Pentalene T10/11C 8.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.48427411E+01 2.25477791E-02-8.14867367E-06 1.32148572E-09-7.93819250E-14 2 3.79569346E+04-5.74754012E+01-7.64086880E-01 3.77083180E-02 5.09846183E-05 3 -1.05932407E-07 4.84875074E-11 4.33724909E+04 2.92151372E+01 4.50846907E+04 4 C8H6 BenzocybutenT08/06C 8.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.46814136E+01 2.27435710E-02-8.23048840E-06 1.33587753E-09-8.02909523E-14 2 4.22562172E+04-5.65249193E+01-4.49261004E-01 3.77029460E-02 4.69708193E-05 3 -9.90233463E-08 4.52489247E-11 4.75307311E+04 2.75548196E+01 4.93132204E+04 4 C8H6O BENZOFURAN T03/04C 8.H 6.O 1. 0.G 200.000 6000.000 1000. 1 1.61267559E+01 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4.12517677E-02 4.27417783E-05 3 -9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4.73269020E+04 4 C8H7 i-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2 3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3 -8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4.42221774E+04 4 C8H7 C6H4CH=CH2 T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2 4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3 -1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4 C8H7 1,3,5,7 Cy T12/05C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.53779564E+01 2.47318361E-02-8.92754959E-06 1.44631792E-09-8.68079069E-14 2 5.33152495E+04-5.74966973E+01 2.21488874E-01 4.39671234E-02 3.08077052E-05 3 -8.02318367E-08 3.77772721E-11 5.84557111E+04 2.58575883E+01 6.06074152E+04 4 C8H7 2,3,5,7 Cy T12/05C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.53803035E+01 2.47278680E-02-8.92569167E-06 1.44597179E-09-8.67852799E-14 2 5.33001169E+04-5.75095771E+01 2.13755706E-01 4.40391086E-02 3.06322529E-05 3 -8.00614630E-08 3.77180121E-11 5.84409621E+04 2.58849562E+01 6.05923187E+04 4 C8H7N Indole T12/10C 8.H 7.N 1. 0.G 200.000 6000.000 1000. 1 1.79667062E+01 2.56335693E-02-9.38382114E-06 1.53483749E-09-9.27435295E-14 2 1.01937381E+04-7.46934397E+01-1.09397131E+00 4.49933456E-02 5.66022573E-05 3 -1.18906081E-07 5.40629979E-11 1.68582493E+04 3.12282780E+01 1.88225163E+04 4 C8H8 Cubane T12/10C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.52560274E+01 2.77222831E-02-1.00558699E-05 1.63462747E-09-9.83476011E-14 2 6.53883756E+04-6.79076581E+01-1.09585818E+00 1.02947352E-02 1.71031331E-04 3 -2.53803647E-07 1.08032159E-10 7.23251019E+04 3.00445776E+01 7.35164324E+04 4 C8H8 Styrene T12/10C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2 1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3 -1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4 C8H8 1,3,5,7 Cy T11/05C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.57297125E+01 2.74769657E-02-1.00024007E-05 1.62924494E-09-9.81446793E-14 2 2.81067880E+04-6.22759310E+01 9.03399163E-01 3.87730958E-02 5.25764790E-05 3 -1.04053923E-07 4.65363269E-11 3.35193074E+04 2.11241480E+01 3.57928489E+04 4 C8H8 2,3,5,7 Cy T11/05C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.47429694E+01 2.79524303E-02-1.00805751E-05 1.63196100E-09-9.78981320E-14 2 3.95134760E+04-5.51820864E+01 1.14300712E+00 3.53130065E-02 5.72604432E-05 3 -1.06436139E-07 4.68685692E-11 4.46098755E+04 2.20131223E+01 4.68378976E+04 4 C8H8 Benzocybutan T08/06C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.43681552E+01 2.84097401E-02-1.02759461E-05 1.66702616E-09-1.00149325E-13 2 1.66696068E+04-5.62031605E+01 1.15461247E+00 2.23955575E-02 1.00477877E-04 3 -1.56010027E-07 6.60508059E-11 2.21613720E+04 2.17313088E+01 2.41116265E+04 4 C8H9 C6H5CH2CH2* A11/04C 8.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4 C8H9 DiMethylPh R T12/10C 8.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.41702768E+01 3.01879760E-02-1.08699580E-05 1.75781168E-09-1.05362828E-13 2 2.48031639E+04-5.00024595E+01 4.86784780E+00 1.47313820E-02 1.00528223E-04 3 -1.43461760E-07 5.84750509E-11 2.92899731E+04 7.77536767E+00 3.20283456E+04 4 C8H9+ 1,3MeC6H4CH2T 1/12C 8.H 9.E -1. 0.G 298.150 6000.000 1000. 1 1.46944575E+01 2.94600864E-02-1.05487843E-05 1.69963610E-09-1.01620390E-13 2 9.75546649E+04-5.38414518E+01-1.75449336E+00 6.39507713E-02-2.04244545E-05 3 -1.90669590E-08 1.24989109E-11 1.02721706E+05 3.40030909E+01 1.04828787E+05 4 C8H10 C6H5C2H5 A11/04C 8.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4 C8H10 1,4-dimeth T01/07C 8.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.44578336E+01 3.30377214E-02-1.19949332E-05 1.95030065E-09-1.17336908E-13 2 -5.40996093E+03-5.58419555E+01 1.26946426E+00 2.55982907E-02 1.00236463E-04 3 -1.54616298E-07 6.48456649E-11 2.36707443E+02 2.25319203E+01 2.36360868E+03 4 C8H12 3,6-Dimeth T01/07C 8.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.48772445E+01 3.73682258E-02-1.34004226E-05 2.16080526E-09-1.29250663E-13 2 -1.58737595E+03-5.73508557E+01 3.35347902E+00 2.95907925E-02 8.59568791E-05 3 -1.33331714E-07 5.53071655E-11 3.49185215E+03 1.16563475E+01 6.32895601E+03 4 C8H14 BicyclooctanA 8/04C 8.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.40064576E+01 4.47140230E-02-1.61213297E-05 2.60903788E-09-1.56460968E-13 2 -2.05566449E+04-5.89457140E+01 3.73260509E+00-3.32416293E-03 2.11532465E-04 3 -2.78026304E-07 1.11137125E-10-1.42481792E+04 1.19565514E+01-1.19111385E+04 4 C8H14 cis Penta T10/11C 8.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.43686426E+01 4.43431381E-02-1.59766808E-05 2.58444992E-09-1.54937479E-13 2 -1.99049867E+04-5.92606277E+01 3.87114616E+00-2.16398496E-03 2.08732858E-04 3 -2.75848408E-07 1.10573001E-10-1.35944816E+04 1.25348306E+01-1.11852653E+04 4 C8H15 1-octenyl- T 3/00C 8H 15 0 0G 298.150 5000.000 1000. 1 1.86031870E+01 4.07347321E-02-1.52146579E-05 2.66612666E-09-1.77710586E-13 2 3.77573497E+03-6.42994408E+01 3.96580128E+00 5.00731521E-02 4.58633610E-05 3 -9.55246040E-08 4.20968508E-11 9.47734142E+03 1.90962113E+01 1.31216392E+04 4 C8H16,1-octene P 4/87C 8.H 16. 0. 0.G 200.000 6000.000 1000. 1 2.43378771E+01 3.22574569E-02-1.03389736E-05 1.65359772E-09-1.00909018E-13 2 -2.14383953E+04-9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04 3 -2.49087148E-07 1.00247926E-10-1.43267638E+04-8.51901783E+00-1.00535089E+04 4 C8H16 CyOctane T12/10C 8.H 16. 0. 0.G 200.000 6000.000 1000. 1 1.43020721E+01 4.96508244E-02-1.78593228E-05 2.88551946E-09-1.72833358E-13 2 -2.26446946E+04-6.01919658E+01 5.69409590E+00-1.03902078E-03 2.02263161E-04 3 -2.60546827E-07 1.02434851E-10-1.67294072E+04 2.05729175E+00-1.37574404E+04 4 C8H16O2 cis-acid T 7/09C 8.H 16.O 2. 0.G 200.000 6000.000 1000. 1 2.02283612E+01 4.77124054E-02-1.72762052E-05 2.80114087E-09-1.68125415E-13 2 -7.72437028E+04-7.73264021E+01 9.33069816E+00 8.03449942E-03 1.82563071E-04 3 -2.43705650E-07 9.70749587E-11-7.09420978E+04-4.43158551E+00-6.66258866E+04 4 C8H17 n-octyl P10/83C 8.H 17. 0. 0.G 200.000 6000.000 1000. 1 1.86450501E+01 4.61979656E-02-1.68984763E-05 2.76916444E-09-1.67267916E-13 2 -1.13918705E+04-6.50893485E+01 1.18083058E+01-8.50351988E-04 1.87698558E-04 3 -2.45691825E-07 9.75817486E-11-6.66453488E+03-1.47299161E+01-1.96283365E+03 4 C8H18(L) n-octane P10/84C 8.H 18. 0. 0.C 216.370 400.000 400. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 9.37687938E+01-8.58272117E-01 3.94831328E-03 3 -7.58573055E-06 5.41151011E-09-4.23546607E+04-3.54100158E+02-3.00991880E+04 4 C8H18,n-octane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 1000. 1 2.09430708E+01 4.41691018E-02-1.53261633E-05 2.30544803E-09-1.29765727E-13 2 -3.55755088E+04-8.10637726E+01 1.25245480E+01-1.01018826E-02 2.21992610E-04 3 -2.84863722E-07 1.12410138E-10-2.98434398E+04-1.97109989E+01-2.51067110E+04 4 C8H18(L) isooctan P10/82C 8.H 18. 0. 0.C 165.790 380.000 380. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.75199280E+01 1.57483711E-02 7.35946809E-05 3 -6.10398277E-10 4.70619213E-13-3.77423257E+04-6.83211023E+01-3.11696059E+04 4 C8H18,isooctane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 1000. 1 1.76160941E+01 5.13323108E-02-1.65307266E-05 2.43232275E-09-1.35572757E-13 2 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1.85693994E+05 1.02136857E+01 1.88666016E+05 4 C9H linear T11/07C 9.H 1. 0. 0.G 200.000 6000.000 1000. 1 1.76322675E+01 1.00492413E-02-3.70215405E-06 6.07864783E-10-3.68217177E-14 2 1.51245182E+05-5.91873186E+01 1.22881187E+00 8.92842339E-02-1.61989444E-04 3 1.46937502E-07-5.09107055E-11 1.54385939E+05 1.79743161E+01 1.57555887E+05 4 C9H4 C(CCH)4 T08/02C 9.H 4. 0. 0.G 200.000 6000.000 1000. 1 1.64605249E+01 1.85278175E-02-6.71826859E-06 1.09151934E-09-6.56382337E-14 2 1.02991510E+05-6.20998849E+01-1.53821821E+00 7.49142471E-02-7.09672930E-05 3 2.98881245E-08-3.00090544E-12 1.07601282E+05 2.91040591E+01 1.09902520E+05 4 C9H7 INDENYL RAD T 9/96C 9H 7 0 0G 200.000 6000.000 1000. 1 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4 C9H7+ C6H5CH=C=CH T 1/12C 9.H 7.E -1. 0.G 298.150 6000.000 1000. 1 1.67696221E+01 2.60156112E-02-9.35729462E-06 1.51253270E-09-9.06471507E-14 2 1.27962024E+05-6.37545665E+01-3.48660789E+00 7.96160817E-02-5.51520701E-05 3 1.08099885E-08 3.06243205E-12 1.33727964E+05 4.15800088E+01 1.35762661E+05 4 C9H7N QUINOLINE T 5/99C 9H 7N 1 0G 200.000 6000.000 1000. 1 1.85755750E+01 2.79425650E-02-1.02522932E-05 1.67898241E-09-1.01528223E-13 2 1.51294620E+04-7.75919222E+01-1.13617529E+00 4.84964316E-02 5.58565955E-05 3 -1.20326645E-07 5.49530942E-11 2.20184652E+04 3.18686011E+01 2.41168752E+04 4 C9H7N ISOQUINOLI T 5/99C 9H 7N 1 0G 200.000 6000.000 1000. 1 1.85146411E+01 2.79810705E-02-1.02625548E-05 1.68026025E-09-1.01589164E-13 2 1.56389099E+04-7.71926472E+01-8.22485356E-01 4.62854760E-02 6.07470671E-05 3 -1.24938487E-07 5.65402573E-11 2.24802772E+04 3.06200613E+01 2.46087863E+04 4 C9H8 INDENE T 9/96C 9H 8 0 0G 200.000 6000.000 1000. 1 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 -1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 C9H10 Methyl styreT12/11C 9.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.75825294E+01 3.20546615E-02-1.15427053E-05 1.86671961E-09-1.11898527E-13 2 4.90133012E+03-6.91397157E+01 2.41269866E+00 3.23976571E-02 9.11363418E-05 3 -1.51062188E-07 6.49647975E-11 1.08902019E+04 1.86743725E+01 1.35868500E+04 4 C9H11 PropylBenzenT12/11C 9.H 11. 0. 0.G 200.000 6000.000 1000. 1 1.78521968E+01 3.43350665E-02-1.24369319E-05 2.01360807E-09-1.20658867E-13 2 1.70814241E+04-6.62224499E+01 3.28679279E+00 3.72876131E-02 7.71116517E-05 3 -1.34516695E-07 5.84739181E-11 2.27346874E+04 1.75264151E+01 2.58150150E+04 4 C9H12 C(CH=CH2)4 T08/02C 9.H 12. 0. 0.G 200.000 6000.000 1000. 1 1.88286650E+01 3.55743637E-02-1.27780689E-05 2.04613458E-09-1.21481701E-13 2 2.14164881E+04-7.08074676E+01 3.71153693E+00 5.90790308E-02 1.07786196E-05 3 -5.99861274E-08 2.99665527E-11 2.64195117E+04 1.14903545E+01 3.01426783E+04 4 C9H12 1-3-5-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 1000. 1 1.67073078E+01 3.98877329E-02-1.54373742E-05 2.77050130E-09-1.87953017E-13 2 -1.09906566E+04-6.54478472E+01 3.70645582E+00 3.04050008E-02 9.36818016E-05 3 -1.42836230E-07 5.85223220E-11-4.96186950E+03 1.31400088E+01-1.93235200E+03 4 C9H12 1-2-4-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 1000. 1 1.71329238E+01 3.94083582E-02-1.52208685E-05 2.72757795E-09-1.84838202E-13 2 -1.07469624E+04-6.62588105E+01 5.36104527E+00 2.74614342E-02 9.27107834E-05 3 -1.37606888E-07 5.56796764E-11-5.06812567E+03 5.85157015E+00-1.67571150E+03 4 C9H12 propylben T 7/06C 9.H 12. 0. 0.G 298.150 5000.000 1000. 1 2.85981282E+01 1.82802679E-02-3.56711950E-06 7.25457940E-10-6.45252460E-14 2 -1.22548785E+04-1.28744752E+02-4.50217145E+00 9.00170873E-02-4.52464055E-05 3 -7.61349010E-09 1.11745721E-11-1.29297573E+03 4.89767159E+01 9.56159774E+02 4 C9H17 1-nonenyl-4 T 3/00C 9H 17 0 0G 298.150 5000.000 1000. 1 2.10867922E+01 4.61782938E-02-1.72507130E-05 3.02355150E-09-2.01567606E-13 2 3.27938951E+01-7.58751351E+01 4.36832491E+00 5.77776115E-02 4.89429265E-05 3 -1.04595584E-07 4.61873643E-11 6.51405343E+03 1.91916207E+01 1.06320156E+04 4 C9H18 1-nonene T 3/00C 9H 18 0 0G 298.150 5000.000 1000. 1 2.18154890E+01 4.80370115E-02-1.79392300E-05 3.14265715E-09-2.09387787E-13 2 -6.30911726E+04-8.29167013E+01 2.62429422E+00 7.18302704E-02 1.92494510E-05 3 -7.29310566E-08 3.39150762E-11-5.59992986E+04 2.40905648E+01-5.19822816E+04 4 C9H18O2 Nonanoic T 7/09C 9.H 18.O 2. 0.G 200.000 6000.000 1000. 1 2.23619102E+01 5.39675519E-02-1.95044996E-05 3.15611076E-09-1.89116384E-13 2 -8.08047541E+04-8.71865275E+01 1.09574829E+01 3.29728203E-03 2.21445612E-04 3 -2.92211473E-07 1.16303054E-10-7.38384336E+04-8.87950160E+00-6.89910049E+04 4 C9H18O6 TATP A07/05C 9.H 18.O 6. 0.G 200.000 6000.000 1000. 1 3.51589772E+01 5.25727977E-02-1.89375944E-05 3.06266814E-09-1.83566557E-13 2 -6.29813917E+04-1.61393100E+02-1.19327224E+00 1.68949753E-01-1.71505444E-04 3 1.01467377E-07-2.60451321E-11-5.33905344E+04 2.32901330E+01-4.75640393E+04 4 N-C9H19 N-P10/83C 9H 19 0 0G 300.000 5000.000 1000. 1 0.19195267E 02 0.55439249E-01-0.21436601E-04 0.37885144E-08-0.25002987E-12 2 -0.14373711E 05-0.66069458E 02 0.27452002E 01 0.76430142E-01 0.12624764E-04 3 -0.63882226E-07 0.28818781E-10-0.86689141E 04 0.24831818E 02-0.44537129E 04 4 C9H19 n-nonyl P10/83C 9.H 19. 0. 0.G 200.000 6000.000 1000. 1 2.10145145E+01 5.18616211E-02-1.89952568E-05 3.11574043E-09-1.88328529E-13 2 -1.50809093E+04-7.60093216E+01 1.33309614E+01-2.35843645E-03 2.15714140E-04 3 -2.81626719E-07 1.11748345E-10-9.72551279E+03-1.91378729E+01-4.45365993E+03 4 C9H20(L) B01/00C 9H 20 0 0L 298.150 423.430 423.43 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.41721095E+01 2.58204426E-04-6.96987194E-07 3 6.20423745E-10 0.00000000E+00-4.33267971E+04-1.47402676E+02-3.31318382E+04 4 N-C9H20 NONANE T 5/99C 9H 20 0 0G 200.000 6000.000 1000. 1 2.55877522E+01 4.60770651E-02-1.60860633E-05 2.58274408E-09-1.54734690E-13 2 -4.00748448E+04-1.04722466E+02 1.39840225E+01-1.17224978E-02 2.52316467E-04 3 -3.25680364E-07 1.29109135E-10-3.28258409E+04-2.38633750E+01-2.75309838E+04 4 C9H20O 1-Nonanol T12/10C 9.H 20.O 1. 0.G 298.150 5000.000 1000. 1 2.15051176E+01 5.68250604E-02-2.14321934E-05 3.79489609E-09-2.55553353E-13 2 -5.15694305E+04-7.67342591E+01 2.52430633E+00 8.68575262E-02-1.36274150E-06 3 -5.69335770E-08 2.93518133E-11-4.50340245E+04 2.71543313E+01-4.05315527E+04 4 C10 linear single EG8/09C 10. 0. 0. 0.G 200.000 6000.000 1000. 1 1.73240612E+01 1.08303206E-02-4.10373195E-06 6.85963833E-10-4.20557540E-14 2 1.68991455E+05-5.88951184E+01 3.73936044E+00 6.13318838E-02-8.66858463E-05 3 6.86839411E-08-2.23747811E-11 1.72319797E+05 8.65135288E+00 1.75520002E+05 4 C10 linear triple EG8/09C 10. 0. 0. 0.G 200.000 6000.000 1000. 1 1.74688451E+01 1.06944899E-02-4.05332490E-06 6.77655417E-10-4.15513750E-14 2 2.02849245E+05-5.85745377E+01 3.48550397E+00 6.40662120E-02-9.35341883E-05 3 7.56084959E-08-2.48799094E-11 2.06208641E+05 1.06203131E+01 2.09406688E+05 4 C10D8 Naphthale T01/10C 10.D 8. 0. 0.G 200.000 6000.000 1000. 1 2.37840115E+01 2.73530459E-02-1.03680184E-05 1.73355559E-09-1.06305353E-13 2 3.30628508E+03-1.07165777E+02-5.69104980E+00 9.94857392E-02-5.72683504E-05 3 -8.03441375E-09 1.39043640E-11 1.19883022E+04 4.75115283E+01 1.41980706E+04 4 C10H linear T11/07C 10.H 1. 0. 0.G 200.000 6000.000 1000. 1 1.92577195E+01 1.13339379E-02-4.17792095E-06 6.86197110E-10-4.15740497E-14 2 1.67508253E+05-6.60561334E+01 1.12302433E+00 1.01126714E-01-1.87244217E-04 3 1.72295110E-07-6.02422725E-11 1.70906570E+05 1.88014779E+01 1.74393921E+05 4 C10H2 linear T11/07C 10.H 2. 0. 0.G 200.000 6000.000 1000. 1 2.01787996E+01 1.29490181E-02-4.70320293E-06 7.65049332E-10-4.60463930E-14 2 1.27450429E+05-7.25519527E+01-1.98080356E-01 1.14321283E-01-2.09917725E-04 3 1.90999806E-07-6.60616665E-11 1.31190452E+05 2.25338627E+01 1.34704270E+05 4 C10H4Cl4 2,3,6,7 T04/07C 10.H 4.CL 4. 0.G 200.000 6000.000 1000. 1 2.78270081E+01 2.25286031E-02-8.34817441E-06 1.37651044E-09-8.36423332E-14 2 -5.41395215E+03-1.16003852E+02 1.50484640E+00 8.89282436E-02-5.32063270E-05 3 -6.82030204E-09 1.28938440E-11 2.11481269E+03 2.13405342E+01 6.03859999E+03 4 C10H6 Naphtyne T 7/98C 10H 6 0 0G 200.000 6000.000 1000. 1 1.87728941E+01 2.48768793E-02-9.09940935E-06 1.48730676E-09-8.98228135E-14 2 5.15727443E+04-7.68608875E+01-1.50617131E+00 6.03325879E-02 1.09063952E-05 3 -6.91994009E-08 3.54144371E-11 5.80261788E+04 3.24494940E+01 6.02350349E+04 4 C10H7 Naphtyl rad T 7/98C 10H 7 0 0G 200.000 6000.000 1000. 1 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4 C10H7 C6H4*-CH=CCHT 5/06C 10.H 7. 0. 0.G 298.150 6000.000 1000. 1 1.94396980E+01 2.60076253E-02-9.44467622E-06 1.53367197E-09-9.21378427E-14 2 6.71739526E+04-7.38565069E+01 3.17609638E-01 6.44699051E-02-6.75477502E-06 3 -4.74898376E-08 2.69012791E-11 7.30254613E+04 2.80197850E+01 7.58448159E+04 4 C6H5-CH=CHCH=CH* T04/06C 10.H 7. 0. 0.G 200.000 6000.000 1000. 1 1.87722785E+01 2.68147298E-02-9.77387577E-06 1.59055724E-09-9.56887918E-14 2 7.41004379E+04-6.98900175E+01 3.37534999E+00 3.95365645E-02 5.24159566E-05 3 -1.05168524E-07 4.71486540E-11 7.96474067E+04 1.64267207E+01 8.26885625E+04 4 C6H4(C2H)CH=CH* T 8/98C 10H 7 0 0G 200.000 6000.000 1000. 1 2.00959894E+01 2.63995288E-02-9.54744190E-06 1.54881511E-09-9.30556695E-14 2 6.51277376E+04-8.23946362E+01-2.07613880E+00 7.07561989E-02-2.27951149E-06 3 -6.32032786E-08 3.52065658E-11 7.18269865E+04 3.55334903E+01 7.42244582E+04 4 C10H7I 1-Iodona T07/06C 10.H 7.I 1. 0.G 298.150 5000.000 1000. 1 1.89060600E+01 3.27871081E-02-1.33178060E-05 2.46736780E-09-1.71269203E-13 2 1.91551449E+04-7.40257601E+01 4.93334468E+00 3.80082546E-02 6.07219596E-05 3 -1.12550445E-07 4.95583466E-11 2.46458951E+04 6.16017564E+00 2.81435707E+04 4 1-C10H7O* Radical T 7/98C 10H 7O 1 0G 200.000 6000.000 1000. 1 2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2 4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4 C10H8 AZULENE T 3/10C 10.H 8. 0. 0.G 200.000 6000.000 1000. 1 1.79531833E+01 3.10446625E-02-1.13381979E-05 1.85117610E-09-1.11705781E-13 2 2.46391699E+04-7.51627934E+01-6.27409247E-01 4.05368653E-02 8.40640003E-05 3 -1.50930195E-07 6.63558566E-11 3.15747585E+04 3.03043239E+01 3.36651949E+04 4 C10H8 Naphthalene T 7/98C 10H 8 0 0G 200.000 6000.000 1000. 1 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 C10H8O Naphtol T 7/98C 10.H 8.O 1. 0.G 200.000 6000.000 1000. 1 2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2 -1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3 -4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4 C10H9+ protonazuleT01/12C 10.H 9.E -1. 0.G 298.150 6000.000 1000. 1 1.76762290E+01 3.35488371E-02-1.21428913E-05 1.97092679E-09-1.18454146E-13 2 9.79668946E+04-7.27625078E+01-5.19885416E+00 8.15346866E-02-2.51749574E-05 3 -2.81977626E-08 1.79715350E-11 1.05117250E+05 4.93168847E+01 1.06921514E+05 4 C10H9 2-hydro Rad T 7/98C 10H 9 0 0G 200.000 6000.000 1000. 1 1.96879334E+01 3.20520257E-02-1.16715110E-05 1.90182471E-09-1.14603906E-13 2 1.80099777E+04-8.29833882E+01-1.21356342E+00 5.48913745E-02 5.55281159E-05 3 -1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 2.76064663E+04 4 C10H9 fenylbutadieT05/06C 10.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 5.34617386E+04 4 C10H9 1-methyl A03/05C 10.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.90083931E+01 3.18459404E-02-1.15126596E-05 1.86706540E-09-1.12145139E-13 2 2.23250010E+04-7.80332683E+01 4.07035729E-01 4.80530672E-02 6.13610491E-05 3 -1.25042167E-07 5.63176095E-11 2.89729160E+04 2.60120139E+01 3.15516849E+04 4 C10H9 1-methylen A03/05C 10.H 9. 0. 0.G 200.000 6000.000 1000. 1 1.96314392E+01 3.20733859E-02-1.17484015E-05 1.91973968E-09-1.15848061E-13 2 3.10756124E+04-8.25158201E+01-1.20688639E+00 5.57000852E-02 5.32772173E-05 3 -1.23103519E-07 5.70934182E-11 3.82393435E+04 3.26628275E+01 4.06095849E+04 4 1-2-C10H10 T 7/98C 10H 10 0 0G 200.000 6000.000 1000. 1 1.92211178E+01 3.51247274E-02-1.27719042E-05 2.07903232E-09-1.25191968E-13 2 4.39595221E+03-8.19390283E+01-1.92135165E-01 4.50394780E-02 8.64482370E-05 3 -1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 1.40900666E+04 4 C10H10 1,1'(C5H5)2A05/05C 10.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4 C10H10 2,2'(C5H5)2A05/05C 10.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.99458236E+01 3.42958364E-02-1.25867035E-05 2.05828616E-09-1.24255710E-13 2 2.51825371E+04-8.24439577E+01 1.61705400E+00 3.92928205E-02 9.65351318E-05 3 -1.66381633E-07 7.25256141E-11 3.22188755E+04 2.25929681E+01 3.50057641E+04 4 C10H10 1-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.87280048E+01 3.47483381E-02-1.25510575E-05 2.03419466E-09-1.22127557E-13 2 1.28512382E+04-7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05 3 -1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04 4 C10H10 2-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.86540860E+01 3.48863580E-02-1.26166897E-05 2.04645995E-09-1.22929258E-13 2 1.15449258E+04-7.76150716E+01 1.18875957E+00 4.18832401E-02 8.16146240E-05 3 -1.44935702E-07 6.30963635E-11 1.82030553E+04 2.21078212E+01 2.08834916E+04 4 C10H10 3-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000. 1 1.86534258E+01 3.48729778E-02-1.26087006E-05 2.04483255E-09-1.22817979E-13 2 1.14946902E+04-7.75807785E+01 1.10113789E+00 4.21733126E-02 8.14199002E-05 3 -1.45129384E-07 6.32747506E-11 1.81679841E+04 2.25601758E+01 2.08331700E+04 4 C10H13 C5H7-C5H6* T 5/06C 10.H 13. 0. 0.G 298.150 6000.000 1000. 1 3.21920693E+01 1.82081598E-02-1.48259788E-06-4.39112030E-11 7.42036282E-15 2 8.54553734E+03-1.51861504E+02-1.15725842E+01 1.22099168E-01-8.68153853E-05 3 2.77245013E-08-2.90134329E-12 2.24485985E+04 8.07004504E+01 2.37115693E+04 4 C10H14 C5H7-C5H7 T05/06C 10.H 14. 0. 0.G 200.000 6000.000 1000. 1 1.88607346E+01 4.50238645E-02-1.62735506E-05 2.63801964E-09-1.58380499E-13 2 2.75104099E+03-7.83842854E+01 5.02948987E+00 6.93646096E-03 2.04240365E-04 3 -2.79971106E-07 1.13855478E-10 9.97085870E+03 1.06885913E+01 1.30836333E+04 4 C10H15 JP10 RAD. S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.77659083E+01 4.93981255E-02-1.78151191E-05 2.88413387E-09-1.73012768E-13 2 2.12676000E+03-7.93158625E+01 4.06425019E+00-8.85014262E-03 2.70737895E-04 3 -3.58057275E-07 1.44165309E-10 1.01359022E+04 1.35328228E+01 1.27067240E+04 4 C10H15 RADICAL S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.71750303E+01 5.00688372E-02-1.80894713E-05 2.93199618E-09-1.76025519E-13 2 1.10344712E+03-7.67084714E+01 4.09401552E+00-1.32979467E-02 2.82520168E-04 3 -3.69512358E-07 1.48106488E-10 9.11922658E+03 1.37914313E+01 1.15845509E+04 4 C10H15 c5h8*-c5 T12/10C 10.H 15. 0. 0.G 200.000 6000.000 1000. 1 1.95694871E+01 4.67835951E-02-1.68422641E-05 2.72302575E-09-1.63186221E-13 2 1.00601163E+04-8.06235442E+01 4.96763991E+00 1.47965790E-02 1.89542954E-04 3 -2.66763278E-07 1.09526763E-10 1.72939850E+04 1.14431304E+01 2.06318833E+04 4 C10H16 Adamantane T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000. 1 1.70167055E+01 5.30711741E-02-1.92105848E-05 3.11739712E-09-1.87302116E-13 2 -2.69156799E+04-8.12648384E+01 6.64418807E-01 1.15316668E-02 2.27563653E-04 3 -3.12957396E-07 1.27005047E-10-1.84714903E+04 2.34053218E+01-1.63088384E+04 4 C10H16 exo (JP-10)T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000. 1 1.81657042E+01 5.17747340E-02-1.86809409E-05 3.02499547E-09-1.81483745E-13 2 -2.00506251E+04-8.24466452E+01 2.85948209E+00 2.35106377E-03 2.51225636E-04 3 -3.40666545E-07 1.38333372E-10-1.17815129E+04 1.76905061E+01-9.21280989E+03 4 C10H16 endo T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000. 1 1.86156697E+01 5.14366879E-02-1.85738818E-05 3.00925488E-09-1.80605388E-13 2 -1.86151524E+04-8.55638351E+01 1.72792263E+00 9.54500041E-03 2.37838259E-04 3 -3.29951533E-07 1.35147476E-10-1.00776945E+04 2.19331150E+01-7.62522386E+03 4 C10H18 Bicypentyl T 8/09C 10.H 18. 0. 0.G 200.000 6000.000 1000. 1 1.97984156E+01 5.53781964E-02-2.00955182E-05 3.26491599E-09-1.96288303E-13 2 -2.70115398E+04-8.48035641E+01 7.79910724E+00-2.08425057E-02 3.16305793E-04 3 -4.08027776E-07 1.62915103E-10-1.88347561E+04 2.42448407E+00-1.53707194E+04 4 C10H19 1-deceny T 3/00C 10H 19 0 0G 298.150 5000.000 1000. 1 2.37590285E+01 5.13629059E-02-1.91904058E-05 3.36468639E-09-2.24370651E-13 2 -3.77181269E+03-8.85479830E+01 4.94076996E+00 6.39894278E-02 5.64163880E-05 3 -1.18883384E-07 5.24354590E-11 3.56097203E+03 1.85984224E+01 8.16644637E+03 4 C10H19 1-decenyl T 3/00C 10H 19 0 0G 298.150 5000.000 1000. 1 2.47482587E+01 5.14076858E-02-1.95828774E-05 3.47928330E-09-2.34079322E-13 2 -1.20167044E+04-9.35125879E+01-2.43834540E+01 2.82492767E-01-4.99496066E-04 3 4.71514086E-07-1.70502072E-10-1.41157149E+03 1.41304170E+02 3.12706341E+02 4 C10H20 1-Decene T 3/00C 10H 20 0 0G 298.150 5000.000 1000. 1 2.43784941E+01 5.33879655E-02-1.99613482E-05 3.50081948E-09-2.33453944E-13 2 -2.72997767E+04-9.49537106E+01 3.47605427E+00 7.65120954E-02 2.93696959E-05 3 -8.88008675E-08 4.03372569E-11-1.94418036E+04 2.22701279E+01-1.49016599E+04 4 C10H20 2-decene- T 3/00C 10H 20 0 0G 298.150 5000.000 1000. 1 2.38184351E+01 5.39053060E-02-2.01372708E-05 3.52862934E-09-2.35146707E-13 2 -2.85920995E+04-9.22267124E+01 3.74608499E+00 7.49426004E-02 2.93412818E-05 3 -8.58775012E-08 3.85491667E-11-2.09365775E+04 2.07575646E+01-1.63810014E+04 4 C10H20 3-decene- T 3/00C 10H 20 0 0G 298.150 5000.000 1000. 1 2.39013980E+01 5.38878964E-02-2.01285612E-05 3.52665091E-09-2.34996859E-13 2 -2.85617759E+04-9.25811186E+01 2.73154321E+00 7.88862849E-02 2.51641756E-05 3 -8.52509662E-08 3.92427894E-11-2.06898473E+04 2.57333929E+01-1.62968112E+04 4 C10H20 CycloDecan T11/11C 10.H 20. 0. 0.G 200.000 6000.000 1000. 1 1.84411804E+01 6.19690699E-02-2.22814886E-05 3.59907824E-09-2.15534939E-13 2 -2.98306895E+04-8.29717106E+01 7.46866133E+00 4.93584605E-04 2.47935376E-04 3 -3.20472358E-07 1.26087041E-10-2.24353722E+04-4.36101330E+00-1.85699458E+04 4 C10H20O2 cis-acid T 7/09C 10.H 20.O 2. 0.G 200.000 6000.000 1000. 1 2.43930564E+01 6.01826195E-02-2.17409003E-05 3.51755289E-09-2.10770638E-13 2 -8.44161123E+04-1.00176079E+02 1.10285300E+01 8.14097577E-03 2.36101586E-04 3 -3.14707361E-07 1.25577827E-10-7.65797505E+04-1.01089783E+01-7.14064449E+04 4 C10H21,n-decyl P10/83C 10.H 21. 0. 0.G 200.000 6000.000 1000. 1 2.33759939E+01 5.75362038E-02-2.10968020E-05 3.46309821E-09-2.09434030E-13 2 -1.87658614E+04-8.68825727E+01 1.48510661E+01-3.85330874E-03 2.43710502E-04 3 -3.17547576E-07 1.25908377E-10-1.27861722E+04-2.35344919E+01-6.94448621E+03 4 C10H21 2-decyl T 3/00C 10H 21 0 0G 298.150 5000.000 1000. 1 2.45312418E+01 5.55320406E-02-2.07239376E-05 3.63129156E-09-2.42045771E-13 2 -1.95025142E+04-9.36436619E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 3 -1.51902528E-07 6.46180282E-11-1.20143727E+04 9.80863792E+00-6.98778401E+03 4 C10H21 3/4-decyl T 3/00C 10H 21 0 0G 298.150 5000.000 1000. 1 2.44433242E+01 5.56583435E-02-2.07686906E-05 3.63847992E-09-2.42490501E-13 2 -1.94765658E+04-9.31425601E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 3 -1.51902528E-07 6.46180282E-11-1.20263999E+04 9.80863792E+00-6.99981117E+03 4 C10H22(L) B01/00C 10H 22 0 0L 298.150 446.830 446.83 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.77595368E+01 5.43284903E-04-1.44050795E-06 3 1.25634293E-09 0.00000000E+00-4.74783720E+04-1.64025285E+02-3.62064632E+04 4 N-C10H22 DECANE T 5/99C 10H 22 0 0G 200.000 6000.000 1000. 1 2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13 2 -4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04 3 -3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01-3.00118419E+04 4 C10H22O 1-Decanol T12/10C 10.H 22.O 1. 0.G 298.150 5000.000 1000. 1 2.38069945E+01 6.25375000E-02-2.36267517E-05 4.18960126E-09-2.82448709E-13 2 -5.97087244E+04-8.72261375E+01 2.54044842E+00 9.74966280E-02-5.93444834E-06 3 -5.77359863E-08 3.02582535E-11-5.24459203E+04 2.88793659E+01-4.75073095E+04 4 C11 linear Single EG8/09C 11. 0. 0. 0.G 200.000 6000.000 1000. 1 1.87252961E+01 1.23291396E-02-4.66007265E-06 7.77713938E-10-4.76289198E-14 2 2.08429983E+05-6.50383883E+01 4.06491662E+00 6.56230883E-02-8.94845675E-05 3 6.89622187E-08-2.20412080E-11 2.12070809E+05 8.12045063E+00 2.15534791E+05 4 C11H linear T11/07C 11.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.14528759E+01 1.21382334E-02-4.48845641E-06 7.38741485E-10-4.48224972E-14 2 1.76328553E+05-7.60462962E+01 1.36746123E+00 1.09201636E-01-1.98845543E-04 3 1.80917454E-07-6.28444360E-11 1.80183206E+05 1.84543060E+01 1.84015655E+05 4 1-C10H7C*O Radic T 7/98C 11H 7O 1 0G 200.000 6000.000 1000. 1 2.27592940E+01 2.95236092E-02-1.08144575E-05 1.76929286E-09-1.06921871E-13 2 1.06007552E+04-9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05 3 -9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04 4 1-C10H7CHO T 7/98C 11H 8O 1 0G 200.000 6000.000 1000. 1 2.42593357E+01 3.16036997E-02-1.18467358E-05 1.96728679E-09-1.20096869E-13 2 -7.83388781E+03-1.07718994E+02-3.75140208E-01 6.11007395E-02 4.92528177E-05 3 -1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03 4 1-C10H7-CH2* T 7/98C 11H 9 0 0G 200.000 6000.000 1000. 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4 1-C10H7-CH3 T 7/98C 11H 10 0 0G 200.000 6000.000 1000. 1 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 C11H22O2 cis-acid T 7/09C 11.H 22.O 2. 0.G 200.000 6000.000 1000. 1 2.67727282E+01 6.59158045E-02-2.38175225E-05 3.85739192E-09-2.31367545E-13 2 -8.80420210E+04-1.12283280E+02 1.23468495E+01 5.94755698E-03 2.66411984E-04 3 -3.52501588E-07 1.40292232E-10-7.93901624E+04-1.41239189E+01-7.37212415E+04 4 N-UNDECANE T 5/99C 11H 24 0 0G 200.000 6000.000 1000. 1 3.41070654E+01 5.07865991E-02-1.73797396E-05 2.76048145E-09-1.64248726E-13 2 -4.88486250E+04-1.47546600E+02 1.67589055E+01-1.35771822E-02 3.08216871E-04 3 -4.00562662E-07 1.59274225E-10-3.89076869E+04-3.15628516E+01-3.25077966E+04 4 C11H24O 1-undeca T11/10C 11.H 24.O 1. 0.G 298.150 5000.000 1000. 1 2.83483225E+01 6.49591900E-02-2.40242971E-05 4.18478825E-09-2.78079701E-13 2 -6.49916636E+04-1.10733231E+02 2.32573613E+00 1.08965856E-01-1.10003509E-05 3 -5.95482286E-08 3.21188568E-11-5.58598588E+04 3.16508936E+01-5.05229532E+04 4 C11N Cyanoundecyl T11/07C 11.N 1. 0. 0.G 200.000 6000.000 1000. 1 2.19552035E+01 1.17600198E-02-4.36484250E-06 7.19810622E-10-4.37223031E-14 2 1.72807909E+05-7.41286382E+01 5.58922724E+00 9.87215360E-02-1.93152416E-04 3 1.85919095E-07-6.70509731E-11 1.75723948E+05 1.37450899E+00 1.80407504E+05 4 C12 linear singletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 1000. 1 2.07582392E+01 1.33209845E-02-5.04845835E-06 8.43988026E-10-5.17485840E-14 2 2.22294125E+05-7.44917729E+01 4.11713131E+00 7.44613365E-02-1.03688590E-04 3 8.11766777E-08-2.62435509E-11 2.26400288E+05 8.41102898E+00 2.30169333E+05 4 C12 linear TripletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 1000. 1 2.09468283E+01 1.31410541E-02-4.98096867E-06 8.32784821E-10-5.10651127E-14 2 2.28318550E+05-7.42485558E+01 3.77676176E+00 7.82630274E-02-1.13361504E-04 3 9.10352536E-08-2.98249057E-11 2.32458625E+05 1.08023269E+01 2.36227494E+05 4 O-C12D9 O-L12/84C 12D 9 0 0G 300.000 5000.000 1000. 1 0.30123199E 02 0.28328255E-01-0.10366540E-04 0.16593338E-08-0.96527116E-13 2 0.33207789E 05-0.13520447E 03-0.73299396E 00 0.89836895E-01-0.13731275E-04 3 -0.59427020E-07 0.33702430E-10 0.42943094E 05 0.30028793E 02 0.46486410E 05 4 O-C12D9 Biphenyl T 1/10C 12.D 9. 0. 0.G 200.000 6000.000 1000. 1 2.90782056E+01 3.03358844E-02-1.15655516E-05 1.94001026E-09-1.19199100E-13 2 3.35774001E+04-1.29481885E+02-5.22993331E+00 1.21119874E-01-9.03793429E-05 3 1.95114373E-08 4.64731487E-12 4.34186486E+04 4.90844779E+01 4.64850003E+04 4 C12D10 Biphenyl T12/09C 12.D 10. 0. 0.G 200.000 6000.000 1000. 1 2.98176585E+01 3.24490116E-02-1.23507696E-05 2.06973935E-09-1.27092748E-13 2 3.26535939E+03-1.36506693E+02-5.89373392E+00 1.24809073E-01-8.68838863E-05 3 1.13987406E-08 8.42835415E-12 1.35977538E+04 4.98368352E+01 1.66468018E+04 4 C12H linear T11/07C 12.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.30806117E+01 1.34206335E-02-4.96333240E-06 8.16922532E-10-4.95654519E-14 2 1.92591470E+05-8.29343931E+01 1.27723160E+00 1.20980448E-01-2.23986699E-04 3 2.06179835E-07-7.21455457E-11 1.96701199E+05 1.91995806E+01 2.00853688E+05 4 C12H2 linear T11/07C 12.H 2. 0. 0.G 200.000 6000.000 1000. 1 2.39896191E+01 1.50480758E-02-5.49346013E-06 8.96602897E-10-5.40893491E-14 2 1.52533908E+05-8.93766685E+01-1.43788613E-01 1.34590515E-01-2.47397494E-04 3 2.25496083E-07-7.81585665E-11 1.57001800E+05 2.34002099E+01 1.61164037E+05 4 C12H4Cl4O 2367 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 1000. 1 3.37203056E+01 2.59531836E-02-9.73623386E-06 1.61792141E-09-9.88243946E-14 2 -1.99774739E+04-1.46328547E+02 8.35008122E-01 1.05239112E-01-5.23532685E-05 3 -2.50611331E-08 2.27966335E-11-1.04387906E+04 2.60267825E+01-6.01358348E+03 4 C12H4Cl4O 2468 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 1000. 1 3.37653037E+01 2.59089918E-02-9.71934006E-06 1.61507981E-09-9.86493891E-14 2 -2.09499311E+04-1.46904227E+02 1.21277591E+00 1.03027906E-01-4.71999359E-05 3 -3.02796418E-08 2.47102816E-11-1.14514343E+04 2.40113931E+01-6.97575684E+03 4 C12H4Cl4O2 1368 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 1000. 1 3.55053985E+01 2.68390630E-02-1.00113651E-05 1.65787133E-09-1.01035932E-13 2 -3.54737800E+04-1.53759005E+02 1.29813987E+00 1.15771869E-01-7.76579930E-05 3 2.21455916E-09 1.22633571E-11-2.57960988E+04 2.41502142E+01-2.09392977E+04 4 C12H4Cl4O2 1379 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 1000. 1 3.55069442E+01 2.68393811E-02-1.00118671E-05 1.65799366E-09-1.01044957E-13 2 -3.54788626E+04-1.53818727E+02 1.29548075E+00 1.15738400E-01-7.75000794E-05 3 2.00768429E-09 1.23499211E-11-2.57984538E+04 2.41214720E+01-2.09429058E+04 4 C12H4O2Cl4 2378 T 8/03C 12.H 4.O 2.CL 4.G 200.000 6000.000 1000. 1 3.55551539E+01 2.68113836E-02-1.00051732E-05 1.65726833E-09-1.01016088E-13 2 -3.09230657E+04-1.55001248E+02 8.42161972E-01 1.18543424E-01-8.34715750E-05 3 7.54873814E-09 1.04548677E-11-2.11713374E+04 2.51859725E+01-1.63689742E+04 4 C12H4Cl4O3 1368 T 7/02C 12.H 4.O 3.CL 4.G 200.000 6000.000 1000. 1 3.65131711E+01 2.81939174E-02-1.05065989E-05 1.73890011E-09-1.05936213E-13 2 -5.03536098E+04-1.58210338E+02 1.91091018E+00 1.26862273E-01-1.12283816E-04 3 4.42202105E-08-4.87612341E-12-4.08260774E+04 2.00659755E+01-3.55246431E+04 4 C12H4CL5O2 2',4, T 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 1000. 1 3.90488533E+01 2.63532964E-02-9.83705879E-06 1.62981266E-09-9.93615690E-14 2 -2.71547701E+04-1.68020684E+02 2.17883527E+00 1.25031549E-01-8.92998192E-05 3 6.87135977E-09 1.23136174E-11-1.69292741E+04 2.28710780E+01-1.14919580E+04 4 C12H4CL5O2 Radic T 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 1000. 1 3.86927487E+01 2.46951402E-02-9.19368398E-06 1.52063929E-09-9.26000752E-14 2 -3.03897231E+04-1.61484909E+02 3.06138139E+00 1.26333861E-01-1.06851676E-04 3 3.01580152E-08 2.92066254E-12-2.07870486E+04 2.15390241E+01-1.51422032E+04 4 C12H4CL6O2 tric T 6/06C 12.H 4.O 2.CL 6.G 200.000 6000.000 1000. 1 4.14556431E+01 2.49088520E-02-9.27108761E-06 1.53320420E-09-9.33551984E-14 2 -4.03861398E+04-1.74310475E+02 3.28452396E+00 1.41318786E-01-1.38658405E-04 3 5.99058625E-08-7.31751084E-12-3.04392153E+04 1.99984853E+01-2.42888637E+04 4 C12H4CL6O2 BIFENYLT 7/02C 12.H 4.CL 6.O 2.G 200.000 6000.000 1000. 1 4.05461312E+01 2.56337627E-02-9.51429616E-06 1.57080093E-09-9.55422998E-14 2 -5.44633251E+04-1.75242091E+02 1.01096879E+00 1.60030359E-01-1.94327598E-04 3 1.24220560E-07-3.27934340E-11-4.46448886E+04 2.31584095E+01-3.87174903E+04 4 C12H5OCl3O3 T 7/02C 12.H 5.O 3.CL 3.G 200.000 6000.000 1000. 1 3.39369877E+01 3.03479314E-02-1.12471012E-05 1.85475240E-09-1.12714824E-13 2 -5.61302876E+04-1.47572708E+02 1.31429187E+00 1.16707532E-01-8.54167896E-05 3 1.75329916E-08 4.64182974E-12-4.68346313E+04 2.20874195E+01-4.19733021E+04 4 C12H5CL4O2 RAD T 7/02C 12.H 5.O 2.CL 4.G 200.000 6000.000 1000. 1 3.52447272E+01 2.79218605E-02-1.03851978E-05 1.71610191E-09-1.04418334E-13 2 -2.45877120E+04-1.44677645E+02 3.38993539E+00 1.11904345E-01-7.74499372E-05 3 6.65933244E-09 9.88939812E-12-1.56038201E+04 2.07711496E+01-1.02857486E+04 4 C12H5CL4O3 Rad T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 1000. 1 3.78627024E+01 2.95127522E-02-1.09455092E-05 1.80598949E-09-1.09795646E-13 2 -6.73987047E+04-1.64422619E+02 1.68663349E+00 1.30749832E-01-1.08062036E-04 3 3.28510707E-08 9.00638451E-13-5.74323575E+04 2.21930259E+01-5.20074424E+04 4 C12H5O3CL4 DOH2 T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 1000. 1 3.77083528E+01 2.97513020E-02-1.10549800E-05 1.82623859E-09-1.11115340E-13 2 -5.41069240E+04-1.63825524E+02 2.53394872E+00 1.22701309E-01-8.73952730E-05 3 1.16842390E-08 8.59557448E-12-4.41665971E+04 1.89081184E+01-3.87023938E+04 4 C12H5CL5O2 PD T 6/06C 12.H 5.O 2.CL 5.G 200.000 6000.000 1000. 1 3.93301185E+01 2.59457621E-02-9.55020170E-06 1.56833926E-09-9.50503885E-14 2 -4.74285426E+04-1.68151046E+02 8.48844554E-01 1.44016817E-01-1.41332334E-04 3 6.10017313E-08-7.33609050E-12-3.74655584E+04 2.74873182E+01-3.19429527E+04 4 C12H6CL2O T03/04C 12.H 6.CL 2.O 1.G 200.000 6000.000 1000. 1 2.81578763E+01 3.03232866E-02-1.11703384E-05 1.83469653E-09-1.11185273E-13 2 -1.18306517E+04-1.22613443E+02-2.21247366E-01 8.28615357E-02 5.27378281E-06 3 -8.18593533E-08 4.29796179E-11-2.89667449E+03 2.97876049E+01 6.25412682E+02 4 C12H6CL2O2 T02/04C 12.H 6.CL 2.O 2.G 200.000 6000.000 1000. 1 3.05265612E+01 3.09553854E-02-1.14148452E-05 1.87613213E-09-1.13750031E-13 2 -2.40176018E+04-1.33835136E+02-4.61821759E-01 9.62418938E-02-2.03839914E-05 3 -5.84410503E-08 3.48744532E-11-1.46011026E+04 3.07817718E+01-1.07402601E+04 4 C12H6CL4O2 T 7/02C 12.H 6.O 2.CL 4.G 200.000 6000.000 1000. 1 3.56559433E+01 2.93270279E-02-1.07879184E-05 1.77037207E-09-1.07228492E-13 2 -3.94205538E+04-1.49929054E+02 2.02056763E+00 1.25248291E-01-1.05426156E-04 3 3.37523170E-08 2.63176879E-13-3.02692977E+04 2.30604963E+01-2.49645788E+04 4 1-C10H7-CC* Radi T 7/98C 12H 7 0 0G 200.000 6000.000 1000. 1 2.28546479E+01 2.94181299E-02-1.07719402E-05 1.76194604E-09-1.06462481E-13 2 7.31301345E+04-9.62295750E+01-1.91438001E-01 6.57353329E-02 2.42664513E-05 3 -9.15358223E-08 4.48817973E-11 8.06649452E+04 2.89829391E+01 8.35842882E+04 4 C12H7 AcenaphtynylT01/08C 12.H 7. 0. 0.G 200.000 6000.000 1000. 1 2.16586138E+01 3.04696316E-02-1.11497201E-05 1.82316781E-09-1.10144488E-13 2 5.28451416E+04-9.73300058E+01-2.23704309E+00 6.20074173E-02 4.69635631E-05 3 -1.20874263E-07 5.68318739E-11 6.08867652E+04 3.38045560E+01 6.31787081E+04 4 C12H8 Acenaphtyl T01/08C 12.H 8. 0. 0.G 200.000 6000.000 1000. 1 2.15561639E+01 3.31444907E-02-1.20903392E-05 1.97278991E-09-1.19007513E-13 2 2.07186570E+04-9.76752478E+01-2.14921587E+00 5.89101361E-02 6.42492047E-05 3 -1.41293714E-07 6.47476866E-11 2.89379865E+04 3.36791245E+01 3.12345526E+04 4 C10H7-CCH T 7/98C 12H 8 0 0G 200.000 6000.000 1000. 1 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4 C12H8Cl2O2 6,6-( T 9/07C 12.H 8.CL 2.O 2.G 298.150 5000.000 1000. 1 3.67109350E+01 2.80174051E-02-1.08621687E-05 1.96815436E-09-1.34722703E-13 2 -4.32671037E+04-1.61064920E+02-5.72668835E+00 1.55871413E-01-1.58004772E-04 3 7.90550768E-08-1.57801029E-11-3.18516043E+04 5.60167945E+01-2.78782033E+04 4 C12H8O T 7/02C 12.H 8.O 1. 0.G 200.000 6000.000 1000. 1 2.38928699E+01 3.42239370E-02-1.25916314E-05 2.06592304E-09-1.25089220E-13 2 -4.81449779E+03-1.07327684E+02-1.94754604E+00 6.63215475E-02 5.55418713E-05 3 -1.35401425E-07 6.29515620E-11 4.01745217E+03 3.50605098E+01 6.63742782E+03 4 C12H8O2 T 8/03C 12.H 8.O 2. 0.G 200.000 6000.000 1000. 1 2.60370044E+01 3.50780491E-02-1.29210307E-05 2.12161308E-09-1.28529989E-13 2 -1.82365905E+04-1.17407370E+02-1.48214627E+00 7.51205359E-02 3.87198163E-05 3 -1.19145352E-07 5.69742514E-11-9.05611402E+03 3.29719044E+01-6.02561065E+03 4 1-C10H7-CH=CH* T 7/98C 12H 9 0 0G 200.000 6000.000 1000. 1 2.44441957E+01 3.26961470E-02-1.18995546E-05 1.93488254E-09-1.16386321E-13 2 4.52471489E+04-1.05926333E+02-1.42935703E+00 7.39465043E-02 2.97653847E-05 3 -1.09318395E-07 5.40951470E-11 5.35782225E+04 3.42505526E+01 5.65112316E+04 4 1-C10H7-C*=CH2 T 7/98C 12H 9 0 0G 200.000 6000.000 1000. 1 2.45125261E+01 3.26372895E-02-1.18731749E-05 1.93107796E-09-1.16216496E-13 2 3.83327553E+04-1.05844161E+02-1.43370275E+00 7.71544298E-02 1.83225763E-05 3 -9.54787152E-08 4.85269141E-11 4.65789858E+04 3.40801712E+01 4.95769059E+04 4 C12H9,o-bipheny g 8/00C 12.H 9. 0. 0.G 200.000 6000.000 1000. 1 2.25692222E+01 3.45619984E-02-1.27020877E-05 2.08111819E-09-1.25849407E-13 2 4.05907457E+04-9.57787051E+01 4.07668089E-01 5.42794698E-02 7.12515775E-05 3 -1.44404112E-07 6.48497982E-11 4.85351870E+04 2.81980814E+01 5.14438013E+04 4 C12H9CL T 2/92C 12H 9CL 1 0G 298.150 5000.000 1000. 1 0.25609923E+02 0.35292178E-01-0.13556100E-04 0.23746797E-08-0.15591758E-12 2 0.58630132E+04-0.11039461E+03-0.72831130E+01 0.11977430E+00-0.82814312E-04 3 0.15585591E-07 0.42704031E-11 0.15413066E+05 0.61459201E+02 0.17866357E+05 4 C12H9N CARBAZOLE T 5/99C 12H 9N 1 0G 200.000 6000.000 1000. 1 2.55905657E+01 3.50572236E-02-1.28150596E-05 2.09379140E-09-1.26416159E-13 2 1.21368335E+04-1.15714967E+02-2.39694034E+00 7.70529957E-02 3.99731799E-05 3 -1.26020660E-07 6.11915294E-11 2.12953973E+04 3.66013145E+01 2.41385241E+04 4 1-C10H7CH=CH2 T11/98C 12H 10 0 0G 200.000 6000.000 1000. 1 2.36421335E+01 3.60544766E-02-1.31138294E-05 2.13119639E-09-1.28115416E-13 2 1.46625473E+04-1.02784235E+02-1.19668570E+00 7.06115758E-02 4.27863652E-05 3 -1.21989834E-07 5.83744402E-11 2.29191651E+04 3.30370914E+01 2.58653366E+04 4 C12H10 biphenyl g 8/00C 12.H 10. 0. 0.G 200.000 6000.000 1000. 1 2.28963620E+01 3.68453189E-02-1.35016357E-05 2.20802787E-09-1.33358137E-13 2 1.07395923E+04-1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 3 -1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 4 C10H7-CH2CH2* T 7/98C 12H 11 0 0G 200.000 6000.000 1000. 1 2.47911542E+01 3.71007852E-02-1.34341683E-05 2.17751785E-09-1.30703605E-13 2 2.36520512E+04-1.07491651E+02-1.76566815E+00 8.31852329E-02 1.56729046E-05 3 -9.56306134E-08 4.90427294E-11 3.20816383E+04 3.56277471E+01 3.52251666E+04 4 1-C10H7-CH*-CH3 T11/98C 12H 11 0 0G 200.000 6000.000 1000. 1 2.45873044E+01 3.73929821E-02-1.36001742E-05 2.21047875E-09-1.32883841E-13 2 1.49850894E+04-1.05426141E+02-1.14973681E+00 7.78725206E-02 2.87023997E-05 3 -1.08719393E-07 5.37519164E-11 2.33370112E+04 3.42336399E+01 2.65195183E+04 4 1-C10H7-C2H5 T 7/98C 12H 12 0 0G 200.000 6000.000 1000. 1 2.53697727E+01 4.04594180E-02-1.49784208E-05 2.46402471E-09-1.49382751E-13 2 -8.20299732E+02-1.14459910E+02 1.98405802E-02 6.20844325E-02 7.79624479E-05 3 -1.55438421E-07 6.85371120E-11 8.47514808E+03 2.80182938E+01 1.16544980E+04 4 1-C10H7CH2CH2OH T11/98C 12H 12O 1 0G 200.000 6000.000 1000. 1 2.58268752E+01 4.06457048E-02-1.47684231E-05 2.39996250E-09-1.44280394E-13 2 -1.85903264E+04-1.11344593E+02 1.48378862E-01 7.18508197E-02 5.76461168E-05 3 -1.42124444E-07 6.64389673E-11-9.83811550E+03 3.01527814E+01-6.34052999E+03 4 C12H23O2 1,12 T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 1000. 1 3.17282625E+01 6.57676191E-02-2.47588062E-05 4.36737771E-09-2.92802346E-13 2 -5.21805961E+04-1.23815892E+02 2.72033532E+00 1.26724515E-01-5.65612605E-05 3 -6.33058878E-09 9.83998571E-12-4.24023647E+04 3.24602457E+01-3.64663702E+04 4 C12H23O2 7,9 T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 1000. 1 3.08789431E+01 6.68262235E-02-2.48456449E-05 4.33699615E-09-2.88543169E-13 2 -5.73922228E+04-1.19862468E+02-2.12963756E+00 1.62421300E-01-1.41506204E-04 3 7.76995449E-08-1.99735443E-11-4.76979641E+04 5.12381001E+01-4.22198783E+04 4 C12H24O2 n-acid T 3/11C 12.H 24.O 2. 0.G 200.000 6000.000 1000. 1 2.84832016E+01 7.23710199E-02-2.61279490E-05 4.22933080E-09-2.53585544E-13 2 -9.14802235E+04-1.20598155E+02 1.43952423E+01 1.50034578E-03 2.96479708E-04 3 -3.86572144E-07 1.52898866E-10-8.24229343E+04-2.17360888E+01-7.61366815E+04 4 N-DODECANE T 5/99C 12H 26 0 0G 200.000 6000.000 1000. 1 3.70187925E+01 5.54721488E-02-1.92079548E-05 3.08175574E-09-1.84800617E-13 2 -5.26984458E+04-1.61453501E+02 2.13264480E+01-3.86394002E-02 3.99476113E-04 3 -5.06681097E-07 2.00697878E-10-4.22475053E+04-4.85848300E+01-3.49836226E+04 4 C12H26O 1-dodeca T 6/06C 12.H 26.O 1. 0.G 298.150 5000.000 1000. 1 3.27700954E+01 6.80648957E-02-2.55409326E-05 4.50916052E-09-3.02762681E-13 2 -6.96221694E+04-1.33530414E+02 7.08893486E+00 8.60583175E-02 6.62158854E-05 3 -1.41733118E-07 6.14412236E-11-5.93115534E+04 1.33083575E+01-5.30390366E+04 4 C13H9 Phenalenyl T06/07C 13.H 9. 0. 0.G 200.000 6000.000 1000. 1 2.35179709E+01 3.67313078E-02-1.33789423E-05 2.18093517E-09-1.31476181E-13 2 2.03004536E+04-1.05863041E+02-2.43578513E+00 6.64744455E-02 6.43511201E-05 3 -1.47288149E-07 6.78181636E-11 2.92499630E+04 3.76466027E+01 3.17878023E+04 4 C13H9N ACRIDINE T 5/99C 13H 9N 1 0G 200.000 6000.000 1000. 1 2.58635113E+01 3.78898227E-02-1.39284598E-05 2.28395317E-09-1.38235768E-13 2 2.04600506E+04-1.17880104E+02-8.48162121E-01 6.17087256E-02 8.87124926E-05 3 -1.77383638E-07 7.97811734E-11 2.99816376E+04 3.14075642E+01 3.29424103E+04 4 C13H9N PHENANTHRI T 5/99C 13H 9N 1 0G 200.000 6000.000 1000. 1 2.65281408E+01 3.72382530E-02-1.36796636E-05 2.24215437E-09-1.35664146E-13 2 1.63827924E+04-1.21651719E+02-3.42969371E+00 8.74937697E-02 2.13315768E-05 3 -1.06800353E-07 5.35979203E-11 2.60563650E+04 4.04426399E+01 2.89253366E+04 4 C13H10 Fluorene T11/07C 13.H 10. 0. 0.G 200.000 6000.000 1000. 1 2.33961594E+01 3.76272122E-02-1.37117389E-05 2.24351896E-09-1.35502173E-13 2 9.60546553E+03-1.04754427E+02-1.08010254E+00 5.81364450E-02 8.71414836E-05 3 -1.72419903E-07 7.76417263E-11 1.83197800E+04 3.21625902E+01 2.10475422E+04 4 C13H10 Phenalene T06/07C 13.H 10. 0. 0.G 200.000 6000.000 1000. 1 2.30587880E+01 3.98725277E-02-1.45204967E-05 2.36649405E-09-1.42632620E-13 2 1.12405240E+04-1.03108891E+02-1.08611198E+00 5.82879410E-02 8.65824731E-05 3 -1.67474671E-07 7.43250497E-11 2.00434823E+04 3.27080726E+01 2.27794542E+04 4 C13H26O2 n-acide T 3/11C 13.H 26.O 2. 0.G 200.000 6000.000 1000. 1 2.95217105E+01 7.93940211E-02-2.87128665E-05 4.65163035E-09-2.79029514E-13 2 -9.55645274E+04-1.23010246E+02 1.67945146E+01-5.66175521E-03 3.28899538E-04 3 -4.19966860E-07 1.64510029E-10-8.63167672E+04-2.85020847E+01-7.94075899E+04 4 C13H26O2 Me-ester T 6/09C 13.H 26.O 2. 0.G 298.150 5000.000 1000. 1 3.03081525E+01 7.96191517E-02-3.11051295E-05 5.56126056E-09-3.73685618E-13 2 -9.05081000E+04-1.22080727E+02 5.61936131E+00 1.05866737E-01 3.73366256E-05 3 -1.19493586E-07 5.45578860E-11-8.14796222E+04 1.58696761E+01-7.49792832E+04 4 C13H28 TriDecane T 8/06C 13.H 28. 0. 0.G 298.150 5000.000 1000. 1 3.50551301E+01 6.98462297E-02-2.56347486E-05 4.43792889E-09-2.93093200E-13 2 -5.52528723E+04-1.49656080E+02 3.45572089E+00 1.11282579E-01 2.80831695E-05 3 -1.17430924E-07 5.80777932E-11-4.34845746E+04 2.63598264E+01-3.74646251E+04 4 C14H6N6O12 HNS A 8/05C 14.H 6.N 6.O 12.G 200.000 6000.000 1000. 1 6.55884300E+01 4.18322255E-02-1.67060887E-05 2.87246732E-09-1.79132012E-13 2 1.45706534E+03-3.06012560E+02 7.35141779E+00 1.52247536E-01-3.69079521E-06 3 -1.32914128E-07 7.04138717E-11 1.99760393E+04 6.96545894E+00 2.86727660E+04 4 C14H9 1-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.69082878E+01 3.75728611E-02-1.44953834E-05 2.57144039E-09-1.72189893E-13 2 4.49708450E+04-1.21947074E+02-1.08506622E+01 1.42051068E-01-1.15372110E-04 3 3.64058951E-08 0.00000000E+00 5.56232154E+04 7.34162603E+01 5.77544558E+04 4 C14H9 2-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.69316227E+01 3.75575827E-02-1.44888044E-05 2.57013448E-09-1.72094747E-13 2 4.47574530E+04-1.22093046E+02-1.07690489E+01 1.41755787E-01-1.14980002E-04 3 3.62391704E-08 0.00000000E+00 5.54044101E+04 7.29989358E+01 5.75499939E+04 4 C14H9 1-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.68512700E+01 3.76046187E-02-1.45073939E-05 2.57354650E-09-1.72325596E-13 2 4.23039016E+04-1.21558510E+02-1.08335817E+01 1.41509842E-01-1.14430033E-04 3 3.59515492E-08 0.00000000E+00 5.29647223E+04 7.35361824E+01 5.50844247E+04 4 C14H9 2-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.69145232E+01 3.75108645E-02-1.44533451E-05 2.56259489E-09-1.71565277E-13 2 4.21680300E+04-1.21898181E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3 3.56322071E-08 0.00000000E+00 5.28249541E+04 7.30061822E+01 5.49641530E+04 4 C14H9 3-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.69145233E+01 3.75108644E-02-1.44533450E-05 2.56259489E-09-1.71565277E-13 2 4.20958670E+04-1.21922235E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3 3.56322072E-08 0.00000000E+00 5.27527911E+04 7.29821279E+01 5.48919900E+04 4 C14H9 4-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.68173412E+01 3.76935761E-02-1.45586251E-05 2.58486800E-09-1.73198001E-13 2 4.14405846E+04-1.21547559E+02-1.08929968E+01 1.41537035E-01-1.14205532E-04 3 3.57710437E-08 0.00000000E+00 5.21136455E+04 7.37137024E+01 5.42184687E+04 4 C14H9 9-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 1000. 1 2.69114934E+01 3.74932135E-02-1.44433140E-05 2.56041721E-09-1.71398388E-13 2 4.20749749E+04-1.21842218E+02-1.08010161E+01 1.41471389E-01-1.14378265E-04 3 3.59040079E-08 0.00000000E+00 5.27398695E+04 7.34016121E+01 5.48679357E+04 4 C14H10 ANTHRACENE T 1/94C 14H 10 0 0G 200.000 6000.000 1000. 1 0.26567127E+02 0.39790904E-01-0.14577610E-04 0.23850396E-08-0.14413090E-12 2 0.14850923E+05-0.12283160E+03-0.15665980E+01 0.69536302E-01 0.78609880E-04 3 -0.17056214E-06 0.78003880E-10 0.24656643E+05 0.33282196E+02 0.27674511E+05 4 C14H10 PHENANTHRE T 1/94C 14H 10 0 0G 200.000 6000.000 1000. 1 0.26602474E+02 0.39769744E-01-0.14572026E-04 0.23843296E-08-0.14409548E-12 2 0.12132838E+05-0.12266672E+03-0.33646717E+01 0.85073271E-01 0.37531110E-04 3 -0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05 4 C14H10O PhenantrolT11/07C 14.H 10.O 1. 0.G 298.150 5000.000 1000. 1 2.95530459E+01 4.04155118E-02-1.60091642E-05 2.91497737E-09-1.99585707E-13 2 -1.01792833E+04-1.36141567E+02 1.86060189E+01-3.63716443E-02 3.08794896E-04 3 -3.89835106E-07 1.55168865E-10-1.99286775E+03-5.40624758E+01 3.96896510E+03 4 C14H12 t-Stilbene A 8/05C 14.H 12. 0. 0.G 200.000 6000.000 1000. 1 2.76375532E+01 4.24921182E-02-1.55591594E-05 2.54398669E-09-1.53646182E-13 2 1.36607137E+04-1.22903898E+02-3.74515101E-01 7.65060608E-02 6.07336685E-05 3 -1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04 4 C14H14 Bibenzyl T 5/04C 14.H 14. 0. 0.G 200.000 6000.000 1000. 1 2.65979897E+01 4.68689340E-02-1.69056103E-05 2.73737090E-09-1.64235887E-13 2 3.18810786E+03-1.14827874E+02 1.30521842E+00 5.76220698E-02 1.22418244E-04 3 -2.18120750E-07 9.59096665E-11 1.26627763E+04 2.90742354E+01 1.63088384E+04 4 C14H28 1-tetra T 4/10C 14.H 28. 0. 0.G 298.150 5000.000 1000. 1 2.92612170E+01 8.36882496E-02-3.29144583E-05 6.01622692E-09-4.14730329E-13 2 -4.01285609E+04-1.13578196E+02-3.32369651E+00 1.70787378E-01-1.23665183E-04 3 5.31280659E-08-1.12900593E-11-3.04458638E+04 5.68015319E+01-2.48387746E+04 4 C14H28O2 MyristcacT 5/11C 14.H 28.O 2. 0.G 200.000 6000.000 1000. 1 3.26559597E+01 8.47272883E-02-3.05709950E-05 4.94656163E-09-2.96508036E-13 2 -9.86094391E+04-1.42267204E+02 1.60516759E+01 2.79601992E-03 3.44722151E-04 3 -4.50434902E-07 1.78327362E-10-8.80166445E+04-2.61463263E+01-8.08669182E+04 4 C14H28O2 Ethyl D T 7/09C 14.H 28.O 2. 0.G 298.150 5000.000 1000. 1 3.24284480E+01 8.55319704E-02-3.33481266E-05 5.94879353E-09-3.98815146E-13 2 -9.57757641E+04-1.31959238E+02 5.56075248E-01 1.48709368E-01-4.30450949E-05 3 -4.37222317E-08 2.75281828E-11-8.54274106E+04 3.93496886E+01-7.91056599E+04 4 C14H30 Tetradecan T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 1000. 1 4.04003173E+01 7.08444774E-02-2.77400669E-05 5.12326120E-09-3.57048031E-13 2 -5.96395764E+04-1.76386929E+02 2.15069837E+01-2.14808301E-02 4.07300016E-04 3 -5.30537029E-07 2.11481800E-10-4.80496471E+04-4.54774200E+01-3.99422215E+04 4 C15H30 1-penta T 5/10C 15.H 30. 0. 0.G 298.150 5000.000 1000. 1 3.12531598E+01 8.94558726E-02-3.47072393E-05 6.28152455E-09-4.30126973E-13 2 -4.36288753E+04-1.22313396E+02 3.61610658E+00 1.30413966E-01 4.19701765E-07 3 -8.22388395E-08 3.96422554E-11-3.40642348E+04 2.95637323E+01-2.73296971E+04 4 C15H30O2 n-acid T 3/11C 15.H 30.O 2. 0.G 200.000 6000.000 1000. 1 3.38322569E+01 9.15379558E-02-3.30674176E-05 5.35374175E-09-3.21023949E-13 2 -1.02921028E+05-1.45424049E+02 1.81514952E+01-1.71337621E-03 3.70732020E-04 3 -4.77563231E-07 1.87728605E-10-9.20950952E+04-3.17936543E+01-8.43391132E+04 4 C15H30O2 memyrist T 2/08C 15.H 30.O 2. 0.G 298.150 5000.000 1000. 1 3.54129227E+01 9.07344703E-02-3.53828539E-05 6.31259441E-09-4.23208092E-13 2 -9.78227369E+04-1.47847377E+02 7.84840405E+00 1.10120534E-01 7.35332006E-05 3 -1.69449066E-07 7.44657989E-11-8.72939878E+04 8.49935427E+00-7.97095199E+04 4 C15H32 n-PentaDe T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 1000. 1 4.22048667E+01 7.67209788E-02-2.95720517E-05 5.39289272E-09-3.72487743E-13 2 -6.32651036E+04-1.83862573E+02 2.30078383E+01-2.50591511E-02 4.48515847E-04 3 -5.90443253E-07 2.38352918E-10-5.13266878E+04-4.95873206E+01-4.26723884E+04 4 C16H9 1-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000. 1 3.00967288E+01 4.04689492E-02-1.56794422E-05 2.78941318E-09-1.87152786E-13 2 4.30760559E+04-1.40664006E+02-1.23929675E+01 1.57335952E-01-1.27644198E-04 3 4.00227668E-08 0.00000000E+00 5.51080673E+04 7.93826204E+01 5.73575593E+04 4 C16H9 2-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000. 1 3.01698897E+01 4.04050364E-02-1.56613715E-05 2.78717494E-09-1.87053383E-13 2 4.26863393E+04-1.41038735E+02-1.23297305E+01 1.57365218E-01-1.27786480E-04 3 4.00964250E-08 0.00000000E+00 5.47161817E+04 7.90370632E+01 5.69847171E+04 4 C16H9 4-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000. 1 3.01537749E+01 4.03944458E-02-1.56450085E-05 2.78253849E-09-1.86652089E-13 2 4.33354330E+04-1.40940821E+02-1.24212985E+01 1.57659919E-01-1.28231798E-04 3 4.03266930E-08 0.00000000E+00 5.53833305E+04 7.95073498E+01 5.76341841E+04 4 C16H10 PYRENE T10/96C 16H 10 0 0G 200.000 6000.000 1000. 1 0.29910014E+02 0.42668069E-01-0.15733834E-04 0.25851725E-08-0.15667980E-12 2 0.12786491E+05-0.14186953E+03-0.40420321E+01 0.91549657E-01 0.51443344E-04 3 -0.15276576E-06 0.73087530E-10 0.24094241E+05 0.43665312E+02 0.27145316E+05 4 C16H29O2 paloleR T 9/08C 16.H 29.O 2. 0.G 200.000 6000.000 1000. 1 3.66629085E+01 9.10158515E-02-3.33150491E-05 5.43843037E-09-3.27886310E-13 2 -6.17036225E+04-1.60811191E+02 1.83870154E+01-1.17956807E-03 3.83142596E-04 3 -4.96731319E-07 1.95855530E-10-4.98434808E+04-3.22551352E+01-4.19179483E+04 4 C16H30O2 acid T 3/11C 16.H 30.O 2. 0.G 200.000 6000.000 1000. 1 3.64144956E+01 9.21016214E-02-3.32391174E-05 5.37984870E-09-3.22564798E-13 2 -8.99864535E+04-1.60518267E+02 1.76604126E+01 7.17024973E-03 3.64782488E-04 3 -4.79090032E-07 1.89811165E-10-7.83498290E+04-3.10925546E+01-7.04000115E+04 4 C16H31O2 palmita T 7/08C 16.H 31.O 2. 0.G 200.000 6000.000 1000. 1 3.65257026E+01 9.65119167E-02-3.52961909E-05 5.75884438E-09-3.47087232E-13 2 -7.73378659E+04-1.61211214E+02 2.06532067E+01-1.71726209E-02 4.34603807E-04 3 -5.49704527E-07 2.14773320E-10-6.54146724E+04-4.14590025E+01-5.71654132E+04 4 C16H32O2 PalmitiacT 4/11C 16.H 32.O 2. 0.G 200.000 6000.000 1000. 1 3.63090539E+01 9.85114265E-02-3.55618002E-05 5.75692013E-09-3.45223395E-13 2 -1.05702587E+05-1.61811457E+02 1.86704806E+01-2.98830794E-03 4.07493996E-04 3 -5.24731046E-07 2.06225254E-10-9.36915155E+04-3.48099703E+01-8.55971549E+04 4 C16H320O2 etMyristT 2/08C 16.H 32.O 2. 0.G 298.150 5000.000 1000. 1 3.72942608E+01 9.70995995E-02-3.79094465E-05 6.77144496E-09-4.54503822E-13 2 -1.03011673E+05-1.56422692E+02 3.35392837E+00 1.47345798E-01 9.64733333E-06 3 -1.12672184E-07 5.49838292E-11-9.12734593E+04 2.98610525E+01-8.38358965E+04 4 C16H33 Hexadecyl S05/01C 16.H 33. 0. 0.G 298.150 5000.000 1000. 1 3.98439293E+01 8.75342823E-02-3.29289436E-05 5.80687633E-09-3.88795213E-13 2 -4.21912004E+04-1.63931267E+02 6.75173475E+00 1.22107685E-01 4.28435207E-05 3 -1.27980217E-07 5.58389417E-11-2.94419695E+04 2.27406424E+01-2.18496676E+04 4 C16H34 Hexadecan S 5/01C 16.H 34. 0. 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7.16555687E-05 3 -1.82022141E-07 8.13062061E-11-9.28171335E+04 1.17941061E+01-8.44397565E+04 4 C17H36 HeptaDecan T 2/10C 17.H 36. 0. 0.G 200.000 5000.000 1000. 1 5.01828031E+01 8.31259564E-02-3.24660931E-05 5.99527180E-09-4.17934242E-13 2 -7.15905819E+04-2.23901242E+02 2.54987939E+01-2.32046204E-02 4.89080601E-04 3 -6.41262895E-07 2.56308125E-10-5.71208523E+04-5.62617092E+01-4.73750107E+04 4 C18H12 Naphtace T11/05C 18.H 12. 0. 0.G 200.000 6000.000 1000. 1 3.24190282E+01 5.05658143E-02-1.84487254E-05 3.01063969E-09-1.81628673E-13 2 2.05101109E+04-1.55320713E+02-2.65829505E+00 8.98661247E-02 8.79640389E-05 3 -1.98986748E-07 9.11800076E-11 3.26933772E+04 3.89702131E+01 3.63220442E+04 4 C18H12 Triphenyle T11/05C 18.H 12. 0. 0.G 200.000 6000.000 1000. 1 3.23692778E+01 5.05001645E-02-1.84004568E-05 3.00025561E-09-1.80901476E-13 2 1.76447014E+04-1.54285580E+02-1.97977711E+00 8.49435086E-02 9.96440464E-05 3 -2.10795604E-07 9.54761656E-11 2.97414679E+04 3.68747093E+01 3.34355242E+04 4 C18H15N 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9.65880933E-02-3.50819990E-05 5.70147228E-09-3.42799260E-13 2 -5.28046913E+04-1.81027716E+02 1.90743049E+01 5.69753463E-03 4.04157774E-04 3 -5.32630982E-07 2.11614764E-10-3.96067455E+04-3.15090367E+01-3.10484683E+04 4 C18H32O2 Linoleic T 5/11C 18.H 32.O 2. 0.G 200.000 6000.000 1000. 1 4.00519342E+01 9.90470735E-02-3.56487140E-05 5.76144470E-09-3.45148950E-13 2 -8.09119231E+04-1.78652534E+02 1.70963325E+01 2.13238751E-02 3.67127289E-04 3 -4.94202662E-07 1.97521755E-10-6.79357439E+04-2.65576820E+01-5.95305316E+04 4 C18H33O2 Oleatoxy T 7/08C 18.H 33.O 2. 0.G 200.000 6000.000 1000. 1 4.09567856E+01 1.02057550E-01-3.70567256E-05 6.02118523E-09-3.61971995E-13 2 -6.88592154E+04-1.81686869E+02 2.11233483E+01-9.03456675E-03 4.53235782E-04 3 -5.83634839E-07 2.29927099E-10-5.55543636E+04-3.97567336E+01-4.66985066E+04 4 C18H34 1-Octadecy T 4/07C 18.H 34. 0. 0.G 298.150 5000.000 1000. 1 4.03321248E+01 9.76080022E-02-3.71378856E-05 6.61756023E-09-4.47587149E-13 2 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2.26220813E-10-7.18483779E+04-5.52949102E+01-6.18956499E+04 4 C18H36 1-Octadece T 4/07C 18.H 36. 0. 0.G 298.150 5000.000 1000. 1 2.00541462E+01 1.44455759E-01-6.55896666E-05 1.24291578E-08-8.58324289E-13 2 -4.84666177E+04-5.63286236E+01 4.49698668E+00 1.55069024E-01 7.58516424E-06 3 -1.09379843E-07 5.27197395E-11-4.28710638E+04 3.11442306E+01-3.47622073E+04 4 C18H36O2 Stearic T 5/11C 18.H 36.O 2. 0.G 200.000 6000.000 1000. 1 4.09675434E+01 1.09419782E-01-3.94552193E-05 6.38223452E-09-3.82510781E-13 2 -1.12870669E+05-1.85278173E+02 2.06860834E+01-3.14375540E-03 4.59955108E-04 3 -5.95858486E-07 2.35292880E-10-9.93524476E+04-4.04923774E+01-9.03273915E+04 4 C18H36O2 etPalmitaT02/08C 18.H 36.O 2. 0.G 298.150 5000.000 1000. 1 4.16042554E+01 1.08971486E-01-4.24947318E-05 7.58131102E-09-5.08229841E-13 2 -1.09908200E+05-1.77420663E+02 6.07765296E-01 1.87615791E-01-4.89319630E-05 3 -5.75353795E-08 3.32267782E-11-9.65559474E+04 4.35519208E+01-8.85661332E+04 4 C18H38 n-Octadeca T 4/07C 18.H 38. 0. 0.G 200.000 5000.000 1000. 1 5.33793539E+01 8.73248162E-02-3.41007724E-05 6.29918051E-09-4.39260715E-13 2 -7.55436190E+04-2.39366693E+02 2.67546979E+01-2.28050981E-02 5.12378584E-04 3 -6.72132856E-07 2.68267990E-10-6.01472323E+04-5.95926489E+01-4.98587072E+04 4 C19H32O2 meLinolenT02/08C 19.H 32.O 2. 0.G 298.150 5000.000 1000. 1 4.01518189E+01 1.02990983E-01-4.02351662E-05 7.18863029E-09-4.82458023E-13 2 -6.35904001E+04-1.62814291E+02 1.30892332E+00 1.77258971E-01-4.26812290E-05 3 -6.44103421E-08 3.79743475E-11-5.08577622E+04 4.65857318E+01-4.30753466E+04 4 C19H34O2 meLinoleiT02/08C 19.H 34.O 2. 0.G 298.150 5000.000 1000. 1 4.09191238E+01 1.07455889E-01-4.19927243E-05 7.50842103E-09-5.04447544E-13 2 -7.94800593E+04-1.66426725E+02 1.48355488E+00 1.81325859E-01-4.11691814E-05 3 -6.69529310E-08 3.85387849E-11-6.64472980E+04 4.66313846E+01-5.84234549E+04 4 C19H36O2 meOleic T02/08C 19.H 36.O 2. 0.G 298.150 5000.000 1000. 1 4.07415701E+01 1.13136819E-01-4.42917233E-05 7.92639065E-09-5.32644783E-13 2 -9.53175164E+04-1.61245167E+02 1.03900764E+00 1.89498279E-01-4.90208730E-05 3 -6.24648752E-08 3.76956066E-11-8.22671346E+04 5.24855188E+01-7.40734932E+04 4 C19H38O2 Stearate T 2/08C 19.H 38.O 2. 0.G 298.150 5000.000 1000. 1 4.40695273E+01 1.14914540E-01-4.49445294E-05 8.04302651E-09-5.40699026E-13 2 -1.11835518E+05-1.90441249E+02 6.06686429E+00 1.62317149E-01 3.79673637E-05 3 -1.59497026E-07 7.45224029E-11-9.82990644E+04 2.02212664E+01-8.92203148E+04 4 C19H40 NanoDecane T 2/10C 19.H 40. 0. 0.G 200.000 5000.000 1000. 1 5.61326279E+01 9.23125523E-02-3.61586729E-05 6.69665800E-09-4.67925768E-13 2 -7.93191628E+04-2.52422165E+02 2.81333990E+01-2.40709001E-02 5.42583111E-04 3 -7.13371639E-07 2.85241269E-10-6.31669003E+04-6.34023153E+01-5.23302035E+04 4 C20H10 CORANNUL A 5/05C 20.H 10. 0. 0.G 200.000 6000.000 1000. 1 3.06657686E+01 5.29599580E-02-1.95066691E-05 3.20304721E-09-1.94054165E-13 2 4.01719213E+04-1.49703428E+02-3.53752796E+00 8.75243280E-02 8.69001904E-05 3 -1.87189202E-07 8.34302617E-11 5.24972787E+04 4.13547788E+01 5.57699732E+04 4 C20H12 Perylene T11/05C 20.H 12. 0. 0.G 200.000 6000.000 1000. 1 3.76638387E+01 5.21705496E-02-1.92428529E-05 3.16234274E-09-1.91688461E-13 2 1.88622735E+04-1.82570533E+02-4.32109609E+00 1.11780773E-01 6.68921546E-05 3 -1.92620044E-07 9.18304028E-11 3.28716061E+04 4.70286681E+01 3.68052669E+04 4 C20H12 BenzopyreneT 9/07C 20.H 12. 0. 0.G 200.000 6000.000 1000. 1 4.40060356E+01 4.28507462E-02-1.51006469E-05 2.40461671E-09-1.42400823E-13 2 1.38692650E+04-2.19878360E+02-5.33757901E+00 1.25204789E-01 2.00060426E-05 3 -1.33688125E-07 6.71375193E-11 3.09008297E+04 4.96121337E+01 3.48186484E+04 4 C20H14 Alpha BiN T 7/06C 20.H 14. 0. 0.G 298.150 5000.000 1000. 1 3.58198672E+01 6.06681585E-02-2.37958256E-05 4.28903266E-09-2.91234705E-13 2 2.03290858E+04-1.69216443E+02 4.49754147E+00 8.08520868E-02 1.08136185E-04 3 -2.08403273E-07 9.16304071E-11 3.23708584E+04 8.91760862E+00 3.78922149E+04 4 C20H32O2 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1.15684192E-01-4.16670844E-05 6.73764047E-09-4.03782894E-13 2 -1.07688541E+05-2.08374681E+02 2.21083169E+01-2.91182454E-03 4.99366527E-04 3 -6.50029674E-07 2.57360915E-10-9.26612026E+04-4.39311149E+01-8.29502352E+04 4 C20H38O2 EtOleate T 2/08C 20.H 38.O 2. 0.G 298.150 5000.000 1000. 1 4.43303354E+01 1.17624345E-01-4.60240162E-05 8.24321152E-09-5.54982809E-13 2 -1.01019682E+05-1.81832410E+02 7.66400035E-01 1.95277862E-01-2.48617794E-05 3 -1.03583969E-07 5.58438177E-11-8.66595495E+04 5.38554350E+01-7.81495482E+04 4 C20H39O2 Archidi T 9/09C 20.H 39.O 2. 0.G 200.000 6000.000 1000. 1 4.60709955E+01 1.19712178E-01-4.35487048E-05 7.08193305E-09-4.25900272E-13 2 -9.15472901E+04-2.03156259E+02 2.60109475E+01-5.65396885E-03 4.91301611E-04 3 -6.30040778E-07 2.47272690E-10-7.73466475E+04-5.61957777E+01-6.66305050E+04 4 C20H40O2 Archidic T 6/11C 20.H 40.O 2. 0.G 200.000 6000.000 1000. 1 4.40262779E+01 1.24314551E-01-4.52341049E-05 7.35788670E-09-4.42593503E-13 2 -1.19917399E+05-2.01960465E+02 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3.01710335E-10-6.62211929E+04-6.78138901E+01-5.48198270E+04 4 C21H42O2 MeArchid T 2/08C 21.H 42.O 2. 0.G 298.150 5000.000 1000. 1 4.88565138E+01 1.26327225E-01-4.92918453E-05 8.79677390E-09-5.89821621E-13 2 -1.19024678E+05-2.14361451E+02 6.26695051E+00 1.82479055E-01 2.95585651E-05 3 -1.58423085E-07 7.40259358E-11-1.03912687E+05 2.11856934E+01-9.39505515E+04 4 C21H44 n-Heneico T 2/10C 21.H 44. 0. 0.G 200.000 5000.000 1000. 1 2.62011549E+00 2.09745403E-01-1.00846264E-04 2.12046636E-08-1.61351938E-12 2 -6.41095004E+04 4.86148708E+01 3.15434541E+01-3.99927076E-02 6.59372197E-04 3 -8.68224538E-07 3.48411993E-10-6.92177396E+04-7.25815717E+01-5.73163782E+04 4 C22H14 Pentacen T11/05C 22.H 14. 0. 0.G 200.000 6000.000 1000. 1 3.97507975E+01 6.04146933E-02-2.20758540E-05 3.60623030E-09-2.17714246E-13 2 2.72708282E+04-1.95320411E+02-3.57114469E+00 1.13149349E-01 9.47361738E-05 3 -2.28645646E-07 1.05809420E-10 4.21456420E+04 4.37068026E+01 4.65451362E+04 4 C22H14 Pentafene T 2/00C 22H 14 0 0G 200.000 5000.000 1000. 1 3.61985500E+01 7.00125090E-02-2.89502373E-05 5.43945174E-09-3.81596217E-13 2 2.34318128E+04-1.75725046E+02-3.89059592E+00 1.18588915E-01 8.58495971E-05 3 -2.22381690E-07 1.04152452E-10 3.70146204E+04 4.50315090E+01 4.14937260E+04 4 C22H18 C10H7CH2-)2T 7/07C 22.H 18. 0. 0.G 298.150 5000.000 1000. 1 4.17094931E+01 7.00762175E-02-2.74532093E-05 4.95544051E-09-3.36933548E-13 2 1.30036740E+04-1.97203944E+02-9.01278295E+00 2.05115884E-01-1.83057363E-04 3 1.10357497E-07-3.44708716E-11 2.85504414E+04 6.93350025E+01 3.35645516E+04 4 C22H44O2 Behenic T 4/11C 22.H 44.O 2. 0.G 200.000 6000.000 1000. 1 4.97861465E+01 1.33691976E-01-4.81966184E-05 7.79580541E-09-4.67232515E-13 2 -1.29226098E+05-2.32470756E+02 2.51490265E+01-1.04151958E-02 5.84232343E-04 3 -7.54109047E-07 2.97752951E-10-1.12512869E+05-5.49776303E+01-1.01665642E+05 4 C22H44O2 Ethyl E T 2/08C 22.H 44.O 2. 0.G 298.150 5000.000 1000. 1 5.06282369E+01 1.32687104E-01-5.17998505E-05 9.25125628E-09-6.20765151E-13 2 -1.24136795E+05-2.22221131E+02-6.12378869E-01 2.33771443E-01-6.45051151E-05 3 -7.46945875E-08 4.59884149E-11-1.07538635E+05 5.31852005E+01-9.80266065E+04 4 C22H46 docosane T 5/10C 22.H 46. 0. 0.G 298.150 5000.000 1000. 1 5.87639782E+01 1.16030936E-01-4.26879747E-05 7.41484912E-09-4.91273711E-13 2 -8.92192529E+04-2.61463771E+02 1.48726739E+00 2.20850525E-01-4.64689614E-05 3 -8.98044337E-08 5.29661184E-11-6.94786650E+04 5.03027154E+01-5.97821399E+04 4 C23H46 1-Tricosen T 5/10C 23.H 46. 0. 0.G 298.150 5000.000 1000. 1 6.10570264E+01 1.16544721E-01-4.29970253E-05 7.48721034E-09-4.97037783E-13 2 -7.74805805E+04-2.70368390E+02 6.47376459E-01 2.32358798E-01-6.42440675E-05 3 -7.52329058E-08 4.80656936E-11-5.69281389E+04 5.71688211E+01-4.71010799E+04 4 C23H47 1-TricosaneT 5/10C 23.H 47. 0. 0.G 298.150 5000.000 1000. 1 6.11578811E+01 1.19040526E-01-4.38886858E-05 7.63533777E-09-5.06404793E-13 2 -6.77997846E+04-2.68694150E+02 6.53180969E+00 1.90778241E-01 5.64586998E-05 3 -2.12494843E-07 1.02164747E-10-4.79933843E+04 3.44469146E+01-3.74393199E+04 4 C23H48 tricosan T 5/10C 23.H 48. 0. 0.G 298.150 5000.000 1000. 1 6.16617365E+01 1.20847412E-01-4.44483599E-05 7.71912100E-09-5.11336789E-13 2 -9.31226228E+04-2.75442412E+02 1.98141355E+00 2.27891520E-01-4.15609691E-05 3 -1.01254176E-07 5.82107849E-11-7.24279174E+04 4.99707530E+01-6.22479016E+04 4 C24CL12 Coronene T 8/03C 24.CL12. 0. 0.G 200.000 6000.000 1000. 1 6.74675357E+01 3.85329684E-02-1.48783315E-05 2.51718498E-09-1.55594104E-13 2 -8.86606352E+03-3.09600748E+02 5.48199169E+00 2.30027667E-01-2.53822473E-04 3 1.50444717E-07-3.86481388E-11 7.73680444E+03 6.87155182E+00 1.76318268E+04 4 C24H12 Coronene T 8/03C 24.H 12. 0. 0.G 200.000 6000.000 1000. 1 3.66362791E+01 6.40568636E-02-2.35898765E-05 3.87302887E-09-2.34622400E-13 2 1.83581667E+04-1.83103895E+02-3.43656045E+00 1.04563338E-01 9.86369010E-05 3 -2.14123810E-07 9.51018040E-11 3.28674342E+04 4.09211169E+01 3.69835384E+04 4 C24H17 T 5/94C 24H 17 0 0G 298.150 5000.000 1000. 1 0.49910305E+02 0.60606660E-01-0.21521091E-04 0.37044273E-08-0.24654232E-12 2 0.51609915E+05-0.23666063E+03-0.16409043E+02 0.22672428E+00-0.14001458E-03 3 -0.27875115E-08 0.24713123E-10 0.70999336E+05 0.11051039E+03 0.74953305E+05 4 C24H18 1,3,5 TPB T11/05C 24.H 18. 0. 0.G 200.000 6000.000 1000. 1 4.46361225E+01 6.91141243E-02-2.51282999E-05 4.09099061E-09-2.46396535E-13 2 2.33112711E+04-2.13505218E+02 2.66520321E+00 8.81347022E-02 1.98070995E-04 3 -3.48718278E-07 1.52313918E-10 3.90623905E+04 2.52624064E+01 4.49070553E+04 4 C24H20Pb TetraP T 8/09C 24.H 20.PB 1. 0.G 200.000 6000.000 1000. 1 4.99780172E+01 7.44737697E-02-2.76812339E-05 4.56640841E-09-2.77369187E-13 2 5.72956817E+04-2.31959737E+02 8.60333551E+00 8.90590498E-02 1.92807689E-04 3 -3.31491001E-07 1.42080519E-10 7.34241904E+04 5.44636173E+00 8.10631053E+04 4 C24H46O2 Nervonic T 6/11C 24.H 46.O 2. 0.G 200.000 6000.000 1000. 1 5.33203380E+01 1.41463312E-01-5.11318212E-05 8.28415900E-09-4.97045069E-13 2 -1.22193296E+05-2.45549548E+02 2.85650095E+01-1.42626176E-02 6.15395378E-04 3 -7.87487803E-07 3.09228976E-10-1.04752950E+05-6.42576515E+01-9.28434748E+04 4 C24H48O2 Lignocer T 5/11C 24.H 48.O 2. 0.G 200.000 6000.000 1000. 1 5.09287869E+01 1.48446542E-01-5.35205153E-05 8.65623375E-09-5.18736075E-13 2 -1.35438846E+05-2.35187872E+02 3.05625100E+01-2.67304236E-02 6.46474166E-04 3 -8.13667663E-07 3.17353722E-10-1.18809164E+05-7.46831385E+01-1.06631611E+05 4 C25H20 TetraPh T08/09C 25.H 20. 0. 0.G 200.000 6000.000 1000. 1 4.18592438E+01 7.90279587E-02-2.87558976E-05 4.68300033E-09-2.82078073E-13 2 2.62969630E+04-1.93993868E+02 2.74818391E+00 1.05379344E-01 1.36738492E-04 3 -2.63464213E-07 1.15130419E-10 4.10218372E+04 2.76064618E+01 4.72667662E+04 4 C25H52 Pentacosa T 2/10C 25.H 52. 0. 0.G 298.150 5000.000 1000. 1 5.66952322E+01 1.48485166E-01-5.71750846E-05 1.02977885E-08-7.02545418E-13 2 -9.63822395E+04-2.42866887E+02-5.82054408E+00 3.03309582E-01-1.91319681E-04 3 5.86149083E-08-7.18370798E-12-7.73468529E+04 8.67392632E+01-6.71789438E+04 4 C30H10 Half-Buck T12/07C 30.H 10. 0. 0.G 200.000 6000.000 1000. 1 5.22724797E+01 6.15938015E-02-2.29022168E-05 3.78466158E-09-2.30318374E-13 2 1.12525252E+05-2.70374592E+02-1.01155169E+01 1.66903013E-01 4.81188120E-05 3 -2.20386788E-07 1.09998887E-10 1.32581988E+05 6.69332104E+01 1.37025898E+05 4 C30H62 Triacotane T 2/10C 30.H 62. 0. 0.G 298.150 5000.000 1000. 1 6.82706267E+01 1.77135251E-01-6.82283914E-05 1.22928318E-08-8.38877677E-13 2 -1.14713479E+05-2.96193791E+02-7.00876986E+00 3.63734117E-01-2.30128935E-04 3 7.07462782E-08-8.71124990E-12-9.18055549E+04 1.00652874E+02-7.96258589E+04 4 C32H13 OVALENYL T12/07C 32.H 13. 0. 0.G 200.000 6000.000 1000. 1 5.50810510E+01 7.25844873E-02-2.68833630E-05 4.43083640E-09-2.69142685E-13 2 5.35889526E+04-2.82732205E+02-9.14251709E+00 1.78116819E-01 4.87161878E-05 3 -2.22438290E-07 1.09691670E-10 7.45716239E+04 6.57092183E+01 7.98051310E+04 4 C32H14 Ovalene T12/07C 32.H 14. 0. 0.G 200.000 6000.000 1000. 1 5.49561594E+01 7.52788830E-02-2.78309565E-05 4.58158416E-09-2.78073226E-13 2 2.39270141E+04-2.84389922E+02-9.11403881E+00 1.75205964E-01 6.56543982E-05 3 -2.42519858E-07 1.17481131E-10 4.50954064E+04 6.44489154E+01 5.03216666E+04 4 C60 T 6/93C 60 0 0 0G 200.000 6000.000 1000. 1 0.99843418E+02 0.78857558E-01-0.30608799E-04 0.51957690E-08-0.32188408E-12 2 0.26670488E+06-0.54587488E+03-0.33579084E+02 0.42844440E+00-0.31712321E-03 3 0.47546257E-07 0.27677699E-10 0.30465122E+06 0.14832875E+03 0.31098790E+06 4 C70 FOOTBALLENE T 1/03C 70. 0. 0. 0.G 200.000 6000.000 1000. 1 1.06784110E+02 1.01992428E-01-3.95570988E-05 6.71117279E-09-4.15612722E-13 2 2.68424440E+05-5.99463001E+02-3.13676633E+01 3.34847646E-01 9.85963980E-05 3 -4.46661917E-07 2.20100536E-10 3.13337482E+05 1.48919002E+02 3.18960468E+05 4 Jet-A(L) C12H23 g 2/96C 12.H 23. 0. 0.C 220.000 550.000 550. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.90493841E+01-1.69183308E-02 6.30212779E-04 3 -1.33364163E-06 9.43345041E-10-4.47959058E+04-6.76893864E+01-3.64907854E+04 4 JET-A(G) C12H23 L 6/88C 12H 23 0 0G 273.150 5000.000 1000. 1 0.24880201E 02 0.78250048E-01-0.31550973E-04 0.57878900E-08-0.39827968E-12 2 -0.38508837E 05-0.95568240E 02 0.20869217E 01 0.13314965E 00-0.81157452E-04 3 0.29409286E-07-0.65195213E-11-0.31310966E 05 0.25442305E 02-0.25432647E 05 4 Ca(a) REF ELEMENT L /93CA 1. 0. 0. 0.C 298.150 716.000 716. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.03325649E+00-1.41800064E-03 7.24487574E-06 3 -6.68790594E-09 2.49903889E-12-8.93310508E+02-1.20114288E+01 0.00000000E+00 4 Ca(b) L /93CA 1. 0. 0. 0.C 716.000 1115.000 1000. 1 5.70111768E+00-5.81056490E-03 4.02212518E-06 0.00000000E+00 0.00000000E+00 2 -1.51676361E+03-2.60758134E+01 5.70111768E+00-5.81056490E-03 4.02212518E-06 3 0.00000000E+00 0.00000000E+00-1.51676361E+03-2.60758134E+01 0.00000000E+00 4 Ca(L) L /93CA 1. 0. 0. 0.L 1115.000 6000.000 1115. 1 4.57032345E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -9.82243308E+02-2.11988643E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 Ca L 3/93CA 1. 0. 0. 0.G 200.000 6000.000 1000. 1 1.92707623E+00 1.34909167E-03-1.07515862E-06 3.25457865E-10-2.64671538E-14 2 2.08196210E+04 7.42878398E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.06389279E+04 4.38454833E+00 2.13843029E+04 4 Ca+ J 9/83CA 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.64221438E+00-1.60517359E-04-2.70843966E-08 5.13522496E-11-5.96487048E-15 2 9.22596379E+04 4.25372628E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 9.23242106E+04 5.07767503E+00 9.30695856E+04 4 CL J 6/82CL 1 0 0 0G 200.000 6000.000 1000. 1 2.94658358E+00-3.85985408E-04 1.36139388E-07-2.17032923E-11 1.28751025E-15 2 1.36970327E+04 3.11330136E+00 2.26062480E+00 1.54154399E-03-6.80283622E-07 3 -1.59972975E-09 1.15416636E-12 1.38552986E+04 6.57020799E+00 1.45891941E+04 4 CL+ g 1/98CL 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 3.12033844E+00-6.32311585E-04 2.46164611E-07-3.68195532E-11 1.95469830E-15 2 1.64913061E+05 2.51128639E+00 1.71851974E+00 6.59507696E-03-1.34793184E-05 3 1.14252139E-08-3.56016564E-12 1.65123262E+05 8.89991214E+00 1.65830578E+05 4 CL- g 4/97CL 1.E 1. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.88339815E+04 4.20062933E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-2.88339815E+04 4.20062933E+00-2.80886065E+04 4 DCL tpis89D 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 3.04100835E+00 1.41957997E-03-5.19510076E-07 8.99765574E-11-5.76689180E-15 2 -1.22258903E+04 5.44916833E+00 3.59726566E+00-7.80561084E-04 1.58078911E-06 3 3.35717381E-10-7.07923160E-13-1.23031807E+04 2.85029589E+00-1.12510542E+04 4 DOCL g 1/01D 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 1 4.65210175E+00 2.11641809E-03-7.66161729E-07 1.24270803E-10-7.46211103E-15 2 -1.11559090E+04 1.53475660E+00 3.07840297E+00 6.37793362E-03-3.60099079E-06 3 -1.14129825E-09 1.40511926E-12-1.07341490E+04 9.63009270E+00-9.56625057E+03 4 CLF tpis89CL 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 4.42820713E+00-5.04256592E-05 9.19227222E-08-6.90680565E-12-9.74550120E-16 2 -8.13476728E+03 7.25379414E-01 2.95477365E+00 3.91188404E-03-2.94759404E-06 3 -2.36869108E-10 7.79628290E-13-7.72794639E+03 8.34244938E+00-6.69925143E+03 4 CLF3 tpis89CL 1.F 3. 0. 0.G 200.000 6000.000 1000. 1 9.01548940E+00 1.03000725E-03-4.08507646E-07 7.03101618E-11-4.39718120E-15 2 -2.27763012E+04-1.83255638E+01 1.05549267E+00 3.85622232E-02-7.09619429E-05 3 6.10461258E-08-1.99989968E-11-2.13096347E+04 1.90780253E+01-1.97967168E+04 4 CLF5 tpis89CL 1.F 5. 0. 0.G 200.000 6000.000 1000. 1 1.41818273E+01 1.90545014E-03-7.56487306E-07 1.30290465E-10-8.15214278E-15 2 -3.33912442E+04-4.51432530E+01-1.94346054E+00 8.05256598E-02-1.52945598E-04 3 1.34790419E-07-4.49740917E-11-3.05182018E+04 3.00754104E+01-2.86246574E+04 4 HCL RUS 89H 1CL 1 0 0G 200.000 6000.000 1000. 1 0.27575767E+01 0.14538737E-02-0.47964697E-06 0.77790943E-10-0.47957377E-14 2 -0.11913766E+05 0.65219722E+01 0.34637647E+01 0.47648423E-03-0.20030122E-05 3 0.33171437E-08-0.14495818E-11-0.12144352E+05 0.26642828E+01-0.11102278E+05 4 HCl+ T 1/09H 1.CL 1.E -1. 0.G 298.150 6000.000 1000. 1 2.83307965E+00 1.47546775E-03-4.91681526E-07 7.60919509E-11-4.24777854E-15 2 1.36704567E+05 6.78326313E+00 3.59737715E+00-5.36939937E-04 5.16416434E-07 3 1.06619989E-09-7.54343491E-13 1.36512932E+05 2.86952972E+00 1.37567938E+05 4 HOCL T 3/09H 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 1 4.35979332E+00 2.06875665E-03-6.79564101E-07 1.02967633E-10-5.88759646E-15 2 -1.06244625E+04 2.88327812E+00 3.55004874E+00 2.28242981E-03 5.36551581E-06 3 -9.86302633E-09 4.51109787E-12-1.03484797E+04 7.43333400E+00-9.15854332E+03 4 HOCl+ Hypochloro T 1/12CL 1.H 1.O 1.E -1.G 298.150 6000.000 1000. 1 4.15049457E+00 2.34393856E-03-7.98092775E-07 1.24144321E-10-7.23769439E-15 2 1.18473663E+05 4.45253726E+00 3.14821831E+00 4.31052654E-03-4.37446158E-07 3 -2.69312719E-09 1.48507548E-12 1.18778285E+05 9.79511728E+00 1.19900030E+05 4 HCLO2 T01/09CL 1.O 2.H 1. 0.G 200.000 6000.000 1000. 1 6.44417530E+00 2.47113543E-03-8.33394632E-07 1.28934711E-10-7.49336817E-15 2 3.10223508E+02-3.96719877E+00 3.19983598E+00 1.28377444E-02-1.18007694E-05 3 3.51853504E-09 4.48011435E-13 1.08854890E+03 1.23172388E+01 2.51608333E+03 4 HClO3 T12/08H 1.CL 1.O 3. 0.G 200.000 6000.000 1000. 1 8.57194948E+00 3.37841114E-03-1.19113477E-06 1.90217189E-10-1.13119307E-14 2 -4.34301638E+03-1.45820943E+01 2.49639492E+00 2.44348552E-02-2.88076357E-05 3 1.61345042E-08-3.31998750E-12-2.91452016E+03 1.56505627E+01-1.30836333E+03 4 HCLO4 T12/08CL 1.O 4.H 1. 0.G 200.000 6000.000 1000. 1 1.00860562E+01 4.83873591E-03-1.75132932E-06 2.84751940E-10-1.71497455E-14 2 -3.83038483E+03-2.40714171E+01 1.19173699E+00 3.30078118E-02-3.40699386E-05 3 1.51712585E-08-1.85980372E-12-1.60082966E+03 2.08570867E+01-5.03216666E+01 4 ClI Iodine Chlo T 3/09I 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 3.26067976E+00 2.48650879E-03-1.58598978E-06 3.90264151E-10-2.52854284E-14 2 1.15190688E+03 1.07863769E+01 3.09301328E+00 7.43442779E-03-1.56126645E-05 3 1.48279719E-08-5.21657106E-12 9.50002262E+02 1.04952464E+01 2.09152434E+03 4 ClONO2 Clnitrat T07/07CL 1.N 1.O 3. 0.G 200.000 6000.000 1000. 1 9.81725824E+00 3.20559278E-03-1.24314903E-06 2.10917992E-10-1.30628215E-14 2 -8.41268887E+02-2.15517697E+01 2.31854376E+00 2.88933024E-02-3.63668367E-05 3 2.29846597E-08-5.85211203E-12 9.95861082E+02 1.59901642E+01 2.69271238E+03 4 ClO T05/09CL 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.29004559E+00 3.02501396E-04-8.41631589E-08 1.43563929E-11-8.51618756E-16 2 -1.35729539E+04 3.41741633E+00 3.10619969E+00 5.02117730E-03-7.54975392E-06 3 5.50561641E-09-1.56135088E-12-1.33206308E+04 9.16895840E+00-1.22279004E+04 4 ClO2 OCLO HF T03/09CL 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.85461529E+00 1.17335288E-03-4.59511860E-07 7.84402168E-11-4.87788804E-15 2 9.89135616E+03-3.23627349E+00 3.26911630E+00 6.37173558E-03 4.93743200E-07 3 -7.70110927E-09 4.20853283E-12 1.06621173E+04 1.04885411E+01 1.19111385E+04 4 ClO2 CLOO* H T03/09CL 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.97558163E+00 1.02758249E-03-3.97454696E-07 6.73152652E-11-4.16387994E-15 2 1.02860487E+04-1.30328625E+00 4.26695251E+00 7.47998941E-03-1.15233228E-05 3 9.93421255E-09-3.48897086E-12 1.07073341E+04 7.19226870E+00 1.22281650E+04 4 ClO3 Chlorate T01/09CL 1.O 3. 0. 0.G 200.000 6000.000 1000. 1 8.33256286E+00 1.72222118E-03-6.77798751E-07 1.16073876E-10-7.23410495E-15 2 1.93642082E+04-1.48899408E+01 1.54803545E+00 2.55914224E-02-3.27198688E-05 3 1.92529937E-08-4.18675776E-12 2.09464998E+04 1.87936555E+01 2.22924983E+04 4 CLO3F L 5/95CL 1O 3F 1 0G 200.000 6000.000 1000. 1 9.84020286E+00 3.25550966E-03-1.28321227E-06 2.19710639E-10-1.36348643E-14 2 -6.48553280E+03-2.47267180E+01 6.05661163E-01 3.52831180E-02-4.51135948E-05 3 2.82788050E-08-7.03541332E-12-4.26508565E+03 2.13532322E+01-2.86229640E+03 4 TCl Tritium Chlo T 9/10T 1.CL 1. 0. 0.G 200.000 5000.000 1000. 1 3.17991279E+00 1.46434514E-03-6.11590141E-07 1.17643951E-10-8.37241801E-15 2 -1.27610570E+04 4.98305523E+00 3.72461440E+00-2.23537406E-03 6.77870341E-06 3 -5.77188520E-09 1.64588078E-12-1.27777986E+04 2.77457534E+00-1.17174001E+04 4 CL2 REF ELEMENT G 8/02CL 2. 0. 0. 0.G 200.000 6000.000 1000. 1 4.74727507E+00-4.88581697E-04 2.68444865E-07-2.43476072E-11-1.03683156E-15 2 -1.51101862E+03-3.44538559E-01 2.73638114E+00 7.83525699E-03-1.45104963E-05 3 1.25730834E-08-4.13247143E-12-1.05880114E+03 9.44557148E+00 0.00000000E+00 4 CL2O T 7/09CL 2.O 1. 0. 0.G 200.000 6000.000 1000. 1 6.46240197E+00 5.61884201E-04-2.22714655E-07 3.83169690E-11-2.39565689E-15 2 7.38139210E+03-5.08724437E+00 2.51987138E+00 1.81635131E-02-3.15603254E-05 3 2.58329935E-08-8.11855976E-12 8.14354216E+03 1.36447841E+01 9.47053765E+03 4 CL2O2 T 2/94CL 2O 2 0 0G 200.000 6000.000 1000. 1 0.97241408E+01 0.29991597E-03-0.22394766E-06 0.48423798E-10-0.34559904E-14 2 0.13444436E+05-0.20745767E+02 0.18634070E+01 0.33285997E-01-0.57276349E-04 3 0.46928825E-07-0.14956803E-10 0.15100165E+05 0.17205914E+02 0.16714845E+05 4 CL2O7 T03/07CL 2.O 7. 0. 0.G 200.000 6000.000 1000. 1 1.82709996E+01 6.85739357E-03-2.67750595E-06 4.56221848E-10-2.83362282E-14 2 2.62770784E+04-6.05019322E+01 5.98922967E-01 6.50912147E-02-7.74375392E-05 3 4.48964011E-08-1.02702267E-11 3.06905888E+04 2.84657234E+01 3.31619783E+04 4 Cr(cr)REF ELEMENT J 6/73CR 1 0 0 0S 200.000 311.500 311.5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 7.84818033E+00-1.16274775E-01 8.12362052E-04 3 -2.30805255E-06 2.35326412E-09-8.98009893E+02-2.75730375E+01 0.00000000E+00 4 Cr(cr) j 6/73CR 1. 0. 0. 0.S 311.500 2130.000 1000. 1 4.59782684E+00-4.81791258E-03 5.84129875E-06-2.07036898E-09 2.82102346E-13 2 -1.31489682E+03-2.24454773E+01 1.82863496E+00 4.19562088E-03-2.82734650E-06 3 -9.15994974E-10 1.55203201E-12-7.05502688E+02-8.69806210E+00 0.00000000E+00 4 Cr(L) j 6/73CR 1. 0. 0. 0.L 2130.000 6000.000 2130. 1 4.73028477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 5.75359212E+02-2.45318309E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 Cr g 7/97CR 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.92666560E+00-1.15686880E-03 9.15715739E-07-1.94664197E-10 1.50118710E-14 2 4.69529384E+04 4.53441621E+00 2.50263130E+00-2.83283701E-05 1.06886461E-07 3 -1.66193236E-10 9.08640563E-14 4.70600240E+04 6.71096221E+00 4.78055833E+04 4 CrCl A11/04CR 1.CL 1. 0. 0.G 298.150 3000.000 1000. 1 3.79103889E+00 1.57356548E-03-1.30343311E-06 4.48647981E-10-4.78012226E-14 2 1.44632306E+04 8.08526764E+00 2.83722437E+00 8.08793500E-03-1.59515226E-05 3 1.42928143E-08-4.80443309E-12 1.45328417E+04 1.20580960E+01 1.56232899E+04 4 CrO2Cl2 A12/04CR 1.CL 2.O 2. 0.G 298.150 5000.000 1000. 1 1.21316101E+01 3.37565144E-04 1.18813367E-07-4.97213791E-11 4.50941256E-15 2 -6.64688829E+04-3.05150563E+01 3.71590088E+00 3.55707786E-02-6.10226580E-05 3 5.06112478E-08-1.63324927E-11-6.46871319E+04 1.01533862E+01-6.24450509E+04 4 CrCl6 A12/04CR 1.CL 6. 0. 0.G 298.150 5000.000 1000. 1 1.83289973E+01 7.77466644E-04-3.48058994E-07 6.85592495E-11-4.95622794E-15 2 -4.72003352E+04-5.51750147E+01 1.11743747E+01 3.57825048E-02-6.69030889E-05 3 5.72907814E-08-1.85225640E-11-4.59652557E+04-2.19248279E+01-4.15298075E+04 4 Cr(OH)6 T10/11CR 1.O 6.H 6. 0.G 200.000 6000.000 1000. 1 2.18314690E+01 1.14363580E-02-3.65220655E-06 5.42192789E-10-3.05422348E-14 2 -1.30024676E+05-8.52017217E+01-5.65717641E+00 1.36404179E-01-2.22736146E-04 3 1.74482496E-07-5.23660819E-11-1.25009929E+05 4.43610461E+01-1.22281650E+05 4 CrN(S) J12/73CR 1.N 1. 0. 0.S 200.000 400.000 298.15 1 3.80483743E+01-1.82504310E-01 2.55371386E-04 0.00000000E+00 0.00000000E+00 2 -1.95785579E+04-1.69185486E+02-1.31406309E+00 2.56569305E-02 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-1.48386449E+04 4.37295265E+00-1.40900666E+04 4 CrN(S) J12/73CR 1.N 1. 0. 0.S 400.000 2500.000 1000. 1 5.49356602E+00 1.19267117E-03-4.92614597E-07 2.38521254E-10-3.94331482E-14 2 -1.57954068E+04-2.71490146E+01 5.49356602E+00 1.19267117E-03-4.92614597E-07 3 2.38521254E-10-3.94331482E-14-1.57954068E+04-2.71490146E+01-1.40900666E+04 4 CrN j12/73CR 1.N 1. 0. 0.G 200.000 6000.000 1000. 1 3.96861298E+00 6.57441853E-04-3.17629057E-07 7.54136242E-11-5.64394083E-15 2 5.94347858E+04 4.71930046E+00 3.39162331E+00-4.32073672E-04 7.75748504E-06 3 -1.09365490E-08 4.59770982E-12 5.96971485E+04 8.27677814E+00 6.07382516E+04 4 CrO T03/10CR 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.07130283E+00 5.23483276E-04-2.14950405E-07 4.36922733E-11-2.98471407E-15 2 2.13221218E+04 5.23008749E+00 3.18818552E+00 1.46295134E-03 3.31396124E-06 3 -6.66293734E-09 3.11838250E-12 2.16115851E+04 1.00817232E+01 2.26447500E+04 4 CrO2 tpis82CR 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 6.19597075E+00 5.81603984E-04-1.16479377E-07 2.57339088E-11-2.27999405E-15 2 -1.51243842E+04-4.13023820E+00 2.84226790E+00 8.90603989E-03-4.06648007E-06 3 -4.31766010E-09 3.32038165E-12-1.41949162E+04 1.33040174E+01-1.29945403E+04 4 CrO3 tpis82CR 1.O 3. 0. 0.G 200.000 6000.000 1000. 1 8.44460855E+00 1.62816129E-03-6.48671418E-07 1.10938902E-10-6.59269228E-15 2 -4.16478797E+04-1.69526196E+01 2.23359984E+00 2.41280717E-02-3.23842263E-05 3 2.06087562E-08-5.05775686E-12-4.02225294E+04 1.37495609E+01-3.87319379E+04 4 CrO3- T07/09CR 1.O 3.E 1. 0.G 298.150 6000.000 1000. 1 8.82760103E+00 1.04773623E-03-3.53317737E-07 6.29373131E-11-4.25023723E-15 2 -9.18830914E+04-1.80062987E+01 2.11787470E+00 2.68534813E-02-4.01995713E-05 3 2.90198548E-08-8.21093291E-12-9.03920459E+04 1.48595952E+01-8.88687367E+04 4 Cr2N(S) j12/73CR 2.N 1. 0. 0.S 298.150 1500.000 700. 1 8.56271208E+00-4.40234047E-04 5.19652655E-06-3.13377065E-09 6.95845528E-13 2 -1.77358325E+04-4.12422825E+01-4.95913952E+00 9.13789573E-02-2.30532721E-04 3 2.66301678E-07-1.14508693E-10-1.61149050E+04 1.69303849E+01-1.50965000E+04 4 Cr2N(S) j12/73CR 2.N 1. 0. 0.S 1500.000 2500.000 1500. 1 -5.12177999E-01 1.94422485E-02-1.18806169E-05 3.85877496E-09-4.74545057E-13 2 -1.43519136E+04 8.12711300E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.50965000E+04 4 Cr2O3(I') tpis82CR 2.O 3. 0. 0.S 200.000 306.000 306. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-1.12321410E+02 1.43780739E+00-5.69753294E-03 3 7.71800116E-06 0.00000000E+00-1.32511042E+05 4.06085585E+02-1.37181866E+05 4 Cr2O3(I) tpis82CR 2.O 3. 0. 0.S 306.000 310.000 310. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 6.70591556E+03-4.30376053E+01 6.91922916E-02 3 0.00000000E+00 0.00000000E+00-8.34987530E+05-2.84416758E+04-1.37181866E+05 4 Cr2O3(I) tpis82CR 2.O 3. 0. 0.S 310.000 335.000 335. 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.44357034E+02-1.39944555E+00 2.11351000E-03 3 0.00000000E+00 0.00000000E+00-1.66503304E+05-1.05917226E+03-1.37181866E+05 4 Cr2O3(I') tpis82CR 2.O 3. 0. 0.S 335.000 2705.000 1000. 1 5.92890709E+02-1.34142132E+00 1.10251060E-03-3.86965745E-07 4.94609038E-11 2 -3.33642714E+05-3.14426469E+03 7.41351605E+02-5.05017876E+00 1.20094046E-02 3 -1.19901493E-05 4.30604700E-09-2.13877558E+05-3.11090447E+03-1.37181866E+05 4 Cr2O3(L) tpis82CR 2.O 3. 0. 0.L 2705.000 6000.000 2705. 1 2.04461838E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.38314008E+05-1.12360356E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.37181866E+05 4 Cr2FeO4 B /89CR 2FE 1O 4 0S 298.150 2123.000 1000. 1 1.55564505E+01 1.09205438E-02-6.78459948E-06 2.55612113E-09-3.64830765E-13 2 -1.80620170E+05-7.50507389E+01-1.86852265E+00 1.04789892E-01-1.95035400E-04 3 1.68861646E-07-5.48639301E-11-1.78056165E+05 3.76236322E+00-1.75371008E+05 4 Cr3C2(S) B /89C 2CR 3 0 0S 298.150 2168.000 1000. 1 1.43803845E+01 2.40334724E-03 9.15436967E-07-2.48561026E-10 2.79849340E-14 2 -1.50902114E+04-7.34861883E+01-1.68140483E+00 7.44936012E-02-1.22150468E-04 3 9.39505934E-08-2.71337291E-11-1.21690265E+04 2.29813080E+00-1.02656681E+04 4 Cr7C3(S) B /89C 3CR 7 0 0S 298.150 2053.000 1000. 1 2.69325544E+01 8.13786676E-03 1.71106267E-07 2.14298486E-10-5.73918629E-14 2 -2.81724038E+04-1.32914128E+02 1.26480339E+00 1.35085980E-01-2.36886549E-04 3 1.97374948E-07-6.14407486E-11-2.39729821E+04-1.44012483E+01-1.93235681E+04 4 C6Cr23 B /89C 6CR 23 0 0S 298.150 1793.000 1000. 1 9.01158896E+01-3.96673567E-03 2.71679400E-05-9.85562288E-09 1.44623799E-12 2 -6.83766452E+04-4.44799405E+02 1.38920966E+01 3.31573484E-01-5.26586194E-04 3 3.94794929E-07-1.08766607E-10-5.44583198E+04-8.42575556E+01-3.95025083E+04 4 Cu(cr) REF ELEM coda89CU 1. 0. 0. 0.S 200.000 1358.000 1000. 1 3.42012480E+00-1.61213570E-03 3.05161425E-06-2.11171530E-09 6.99876805E-13 2 -9.90303972E+02-1.51934072E+01 1.76672074E+00 7.34699433E-03-1.54712960E-05 3 1.50539592E-08-5.24861336E-12-7.43882087E+02-7.70454044E+00 0.00000000E+00 4 Cu(L) coda89CU 1. 0. 0. 0.L 1358.000 6000.000 1358. 1 3.94491076E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.10634662E+02-1.83585675E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 Cu g12/97CU 1. 0. 0. 0.G 200.000 6000.000 1000. 1 3.21581148E+00-1.27011655E-03 6.40926373E-07-9.03228017E-11 3.78141567E-15 2 3.95617212E+04 1.80327202E+00 2.50006743E+00-7.00563750E-07 2.53851845E-09 3 -3.75152993E-12 1.92606530E-15 3.98342815E+04 5.76884148E+00 4.05796613E+04 4 CuCL j 3/66CU 1.CL 1. 0. 0.G 200.000 6000.000 1000. 1 4.39187664E+00 1.70539600E-04-4.55749462E-08 7.87450593E-12-4.93787734E-16 2 9.61238459E+03 3.39129931E+00 2.98837679E+00 7.80808688E-03-1.61528976E-05 3 1.51846805E-08-5.30402465E-12 9.83272299E+03 9.76939419E+00 1.09555464E+04 4 CuF j12/77CU 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 4.12790195E+00 6.20361976E-04-3.27426270E-07 7.90782672E-11-5.64502213E-15 2 -2.80178741E+03 3.45841547E+00 2.73885356E+00 7.04159015E-03-1.18166599E-05 3 9.41509122E-09-2.88460413E-12-2.55181998E+03 9.98474594E+00-1.50940945E+03 4 CuF2 j12/77CU 1.F 2. 0. 0.G 200.000 6000.000 1000. 1 6.92243040E+00-3.73189426E-04 3.40407788E-07-6.14456836E-11 3.34536699E-15 2 -3.43595146E+04-7.69702013E+00 3.23241240E+00 1.33965028E-02-2.03673317E-05 3 1.46217196E-08-4.05175465E-12-3.35115342E+04 1.04962853E+01-3.21053195E+04 4 CuO j12/77CU 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.26007100E+00 4.68404142E-04-2.52868691E-07 6.38632571E-11-4.56069822E-15 2 3.55400747E+04 3.79709758E+00 3.56937418E+00 4.24735339E-03-8.02844980E-06 3 7.16722008E-09-2.42058884E-12 3.56405237E+04 6.91332494E+00 3.68356043E+04 4 Cu2 j 9/66CU 2. 0. 0. 0.G 200.000 6000.000 1000. 1 4.40084270E+00 2.40899411E-04-8.72978655E-08 1.96625460E-11-1.24068304E-15 2 5.70468641E+04 3.91801673E+00 3.62098331E+00 5.00649866E-03-1.08445075E-05 3 1.05825775E-08-3.79268578E-12 5.71472208E+04 7.34498978E+00 5.83726521E+04 4 Cu3CL3 j 3/66CU 3.CL 3. 0. 0.G 200.000 6000.000 1000. 1 1.56025922E+01 4.21603640E-04-1.68584713E-07 2.91733543E-11-1.83131826E-15 2 -3.58543593E+04-3.75773668E+01 9.17222901E+00 3.77321281E-02-8.25458796E-05 3 8.01578732E-08-2.86333975E-11-3.49260218E+04-8.83154349E+00-3.10986456E+04 4 D J 3/82D 1 0 0 0G 200.000 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.59212596E+04 5.91714338E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.59212596E+04 5.91714338E-01 2.66666346E+04 4 D+ g 9/96D 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 1.84512004E+05-1.01841452E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 1.84512004E+05-1.01841452E-01 1.85257379E+05 4 D- T 6/11D 1.E 1. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 1.79075582E+04-1.01024344E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 1.79075582E+04-1.01024344E-01 1.86529332E+04 4 DF tpis89D 1.F 1. 0. 0.G 200.000 6000.000 1000. 1 2.77041888E+00 1.41794837E-03-4.55019951E-07 7.01282559E-11-4.01396481E-15 2 -3.40367561E+04 5.59176838E+00 3.46345459E+00 4.78235017E-04-1.99346477E-06 3 3.27579374E-09-1.42455699E-12-3.42644279E+04 1.79996365E+00-3.32223542E+04 4 HD RUS 89H 1D 1 0 0G 200.000 6000.000 1000. 1 2.80029834E+00 1.15623360E-03-3.06064442E-07 4.51518392E-11-2.62838877E-15 2 2.38213151E+02 1.23069947E+00 3.43752369E+00 6.17471555E-04-1.85267846E-06 3 2.32581486E-09-8.35140695E-13-1.77564616E+01-2.41112115E+00 1.02241948E+03 4 HD+ j 9/77H 1.D 1.E -1. 0.G 298.150 6000.000 1000. 1 3.63782858E+00 4.58875734E-04 1.13136423E-07-4.23103495E-11 2.49509008E-15 2 1.78814567E+05-2.37056371E+00 3.88006790E+00-3.06534290E-03 8.17334271E-06 3 -6.80432062E-09 1.98627839E-12 1.78941448E+05-2.79172055E+00 1.80021747E+05 4 HDO L 5/95H 1D 1O 1 0G 200.000 6000.000 1000. 1 0.27939505E+01 0.33086588E-02-0.10334334E-05 0.15472460E-09-0.87503559E-14 2 -0.30407527E+05 0.72889151E+01 0.42115416E+01-0.23855882E-02 0.82921720E-05 3 -0.71895657E-08 0.22865905E-11-0.30709525E+05 0.40224847E+00-0.29499754E+05 4 HDO2 L 5/95H 1D 1O 2 0G 200.000 6000.000 1000. 1 0.48569842E+01 0.41449474E-02-0.14036401E-05 0.22259619E-09-0.13165755E-13 2 -0.18651434E+05 0.74277419E-01 0.41089805E+01 0.13881673E-02 0.13185181E-04 3 -0.18475659E-07 0.76010528E-11-0.18236260E+05 0.50328708E+01-0.16865900E+05 4 DNO- T 1/12N 1.O 1.D 1.E 1.G 298.150 6000.000 1000. 1 4.54032244E+00 2.42786816E-03-9.29955527E-07 1.56510062E-10-9.63928084E-15 2 6.44616607E+03 8.71019025E-01 3.72676196E+00-1.07518418E-03 1.42235118E-05 3 -1.68741039E-08 6.18412016E-12 6.97899854E+03 6.54564588E+00 8.13758117E+03 4 DO2 RUS 89D 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 4.45573114E+00 2.06607643E-03-5.66117475E-07 7.20169946E-11-3.62843466E-15 2 -8.10085761E+02 1.63807075E+00 4.02991705E+00-2.78860182E-03 1.84192793E-05 3 -2.24181681E-08 8.78165227E-12-4.19907996E+02 5.24187832E+00 7.80243694E+02 4 DO2- tpis89D 1.O 2.E 1. 0.G 298.150 6000.000 1000. 1 4.29044984E+00 2.50134363E-03-9.19563021E-07 1.50697562E-10-9.11412937E-15 2 -1.41347121E+04 1.92012901E+00 3.09615164E+00 4.31724334E-03 2.64924110E-07 3 -3.17447130E-09 1.50996609E-12-1.37157166E+04 8.49052499E+00-1.26039310E+04 4 SD IU2/03S 1.D 1. 0 0.G 200.000 6000.000 1000. 1 3.24504866E+00 1.25276603E-03-4.46274222E-07 7.30968355E-11-4.33084799E-15 2 1.57906172E+04 4.90618519E+00 3.69382042E+00-1.83803156E-03 5.23925510E-06 3 -3.83522579E-09 8.60488290E-13 1.57961846E+04 3.14078205E+00 1.68548409E+04 4 DT T12/10T 1.D 1. 0. 0.G 200.000 6000.000 1000. 1 2.79388782E+00 1.47388625E-03-4.75784370E-07 7.35939504E-11-4.26710189E-15 2 -2.57461247E+03 1.68060478E+00 3.47403460E+00 4.31113433E-04-1.90913167E-06 3 3.43259060E-09-1.56729042E-12-2.78273491E+03-1.98714602E+00-1.73861358E+03 4 D2 REF ELEMENT RUS 89D 2 0 0 0G 200.000 6000.000 1000. 1 2.73068929E+00 1.48004781E-03-4.79314848E-07 7.89496274E-11-4.88380823E-15 2 -7.95267504E+02 1.64266094E+00 3.49546974E+00 2.58348159E-04-1.31762502E-06 3 2.42912018E-09-1.05982498E-12-1.04631580E+03-2.51905534E+00 0.00000000E+00 4 D2+ j 9/77D 2.E -1. 0. 0.G 298.150 6000.000 1000. 1 3.92368570E+00 2.22864953E-04 1.96265789E-07-5.64256687E-11 3.39718341E-15 2 1.78913148E+05-3.88393204E+00 3.82876883E+00-3.25946187E-03 1.05345842E-05 3 -1.02332009E-08 3.41909767E-12 1.79164176E+05-2.37676862E+00 1.80235315E+05 4 D2- j 9/77D 2.E 1. 0. 0.G 298.150 6000.000 1000. 1 3.83396908E+00 8.21355049E-04-2.61248475E-07 4.43534405E-11-2.74786624E-15 2 2.70340679E+04-3.26230544E+00 3.25565602E+00 5.02863621E-04 4.26580295E-06 3 -5.93329687E-09 2.34465550E-12 2.72875414E+04 1.93204603E-01 2.83076358E+04 4 D2O g 6/99D 2.O 1. 0. 0.G 200.000 6000.000 1000. 1 2.94501470E+00 3.54821768E-03-1.20330628E-06 1.90642832E-10-1.12513216E-14 2 -3.09820676E+04 6.12279719E+00 4.09682717E+00-1.67121258E-03 7.73454843E-06 3 -6.88015073E-09 2.18930533E-12-3.11758628E+04 7.23653438E-01-2.99729028E+04 4 D2O2 g 6/99D 2.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.14099412E+00 4.24770619E-03-1.51625265E-06 2.48828911E-10-1.50545304E-14 2 -1.92648912E+04-1.82579388E+00 3.99335958E+00 3.03682596E-03 1.02967795E-05 3 -1.60576667E-08 6.83692371E-12-1.87432656E+04 5.12865282E+00-1.73552019E+04 4 D2S g 6/01D 2.S 1. 0. 0.G 200.000 6000.000 1000. 1 3.98099658E+00 2.99684145E-03-1.08624720E-06 1.81265880E-10-1.10816328E-14 2 -4.35437761E+03 2.03253673E+00 3.96539676E+00-9.52689119E-04 9.60156793E-06 3 -9.56853312E-09 3.01603262E-12-4.09459065E+03 3.23907392E+00-2.88730785E+03 4 E- electron gas g12/98E 1. 0. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02-1.17208122E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17208122E+01 0.00000000E+00 4 F J 6/82F 1 0 0 0G 200.000 6000.000 1000. 1 0.26716339E+01-0.17461853E-03 0.69066504E-07-0.11953478E-10 0.75236739E-15 2 0.87874123E+04 0.39842568E+01 0.24196743E+01 0.29392909E-02-0.89212228E-05 3 0.99118537E-08-0.37947152E-11 0.87573220E+04 0.47468987E+01 0.95483679E+04 4 F+ g 3/97F 1.E -1. 0. 0.G 298.150 6000.000 1000. 1 2.68834862E+00-1.76182974E-04 6.06940700E-08-8.91530188E-12 5.47552250E-16 2 2.11724250E+05 4.27480798E+00 3.08421084E+00-9.00062137E-04-1.64599180E-07 3 1.10121337E-09-5.56270922E-13 2.11599256E+05 2.14597617E+00 2.12479268E+05 4 F- T 5/11F 1.E 1. 0. 0.G 298.150 6000.000 1000. 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -3.14519350E+04 3.26488271E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-3.14519350E+04 3.26488271E+00-3.07065600E+04 4 HF T 2/11F 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.92491143E+00 8.50523032E-04-1.58179777E-07 1.17507204E-11-1.43309132E-16 2 -3.36352481E+04 4.19018883E+00 3.48137108E+00 2.12245717E-04-6.86359044E-07 3 8.56185857E-10-2.34581508E-13-3.38607305E+04 1.02579990E+00-3.28178089E+04 4 HF+ T 2/11F 1.H 1.E -1. 0.G 298.150 6000.000 1000. 1 2.77955655E+00 1.39743921E-03-4.71211709E-07 7.20123737E-11-3.94205744E-15 2 1.53352388E+05 5.96795657E+00 3.49081563E+00 2.51785866E-04-1.41527246E-06 3 2.61525957E-09-1.16873424E-12 1.53125789E+05 2.11588559E+00 1.54169879E+05 4 HOF T 5/11H 1.O 1.F 1. 0.G 200.000 6000.000 1000. 1 4.12528386E+00 2.31519777E-03-7.76666333E-07 1.19549024E-10-6.91728055E-15 2 -1.19136862E+04 2.89862207E+00 3.92035391E+00-1.39927977E-03 1.39115337E-05 3 -1.79018174E-08 7.24565658E-12-1.16927573E+04 4.87858424E+00-1.04951464E+04 4 HOF+ Hypoflorous T 1/12F 1.H 1.O 1.E -1.G 298.150 6000.000 1000. 1 3.73768346E+00 2.82793765E-03-9.98364444E-07 1.59260008E-10-9.45364415E-15 2 1.36411917E+05 5.45576667E+00 3.93425641E+00-1.88886549E-03 1.23787575E-05 3 -1.35598025E-08 4.85271711E-12 1.36572036E+05 5.48360917E+00 1.37745941E+05 4 FO ATcT/AF 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.10435161E+00 3.22444815E-04-6.01630664E-08-1.10998596E-11 1.61567239E-15 2 1.20593514E+04 2.35480534E+00 4.34438108E+00-5.37168023E-03 1.77166504E-05 3 -2.00073120E-08 7.67510992E-12 1.22051341E+04 2.24948929E+00 1.33822679E+04 4 FO2 O-F-O T 6/11F 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 6.49648914E+00 6.38828081E-04-2.77512715E-07 5.02593755E-11-3.24464566E-15 2 6.03875799E+04-7.76169156E+00 3.29857352E+00 2.70051163E-03 1.70484501E-05 3 -2.93209810E-08 1.31782650E-11 6.14858410E+04 1.00990981E+01 6.26882402E+04 4 FO2 F-O-O T02/97F 1O 2 0 0G 200.000 6000.000 1000. 1 6.04302238E+00 6.92267660E-04-1.41442202E-07 1.67666488E-11-1.02129739E-15 2 1.03557297E+03-3.85061644E+00 3.13625166E+00 1.16477108E-02-1.82583930E-05 3 1.50964178E-08-5.01239416E-12 1.73596746E+03 1.05579694E+01 3.05490041E+03 4 FO2+ F-O-O+ T01/10F 1.O 2.E -1. 0.G 298.150 6000.000 1000. 1 5.27858054E+00 1.70811931E-03-6.56487574E-07 1.10738643E-10-6.83129494E-15 2 1.44755458E+05-1.20523354E+00 2.93721550E+00 8.50347215E-03-8.27120141E-06 3 4.11996209E-09-8.55328700E-13 1.45404778E+05 1.08560638E+01 1.46593125E+05 4 TF Tritium Fluor T 9/10T 1.F 1. 0. 0.G 200.000 5000.000 1000. 1 2.73198591E+00 1.76067635E-03-6.95928687E-07 1.28950349E-10-8.96204898E-15 2 -3.47478025E+04 6.08770938E+00 3.50678964E+00 7.66431313E-05-9.55659445E-07 3 2.72266417E-09-1.43371563E-12-3.49574905E+04 2.04107053E+00-3.39122743E+04 4 F2 REF ELEMENT RUS 89F 2 0 0 0G 200.000 6000.000 1000. 1 3.86166219E+00 7.88367679E-04-1.81982940E-07-9.17436560E-12 2