!HHC added: ! the species CH3CO2 ! the reaction CH3CO2 => CH3 + CO2 (taken to be at high pressure limit for now) ! several reactions leading to CH3 + CO2 + ... now will yield CH3CO2 which ! subsequently dissociates ! reason for change: make mechanism compatible to Chemkin II, which allows only ! max. 3 reactants and max. 3 products per reaction ! (T. Turanyi group uses Chemkin II) ! commented out the following two reactions: ! CH3OOH+CH3OO.=CH3OO.+CH3OOH 2.75E+00 3.65 8690. ! CCOOH+CCOO.=CCOO.+CCOOH 1.18E+00 3.78 8620. ! as pointed out by T. Turanyi ! set CH4 dissociation rate constant back to its original value ! ! !ADDED 4 BENZENE REACTIONS ! 3/11/05 aded 2 dissociation reactions for ethanol (from Li et al JPCA 108, 7671 (2004) !3/18/05 added CC.OH+ CCOH= C.COH+ CCOH 1.50E+07 1.75 16174.00 gkg !3/8/05 Changed the a factor of h + ch3(+m) = ch4(m) by factor of 1/4 and C2H6+CH3=C2H5+CH4 to gri value GKG ! 1/8/05 updated oh+ch2o and went back to usual estimates for ch3+cccc AMD ! 1/7/05 Chebyshev form of combined pyrolysis mechanism (Ch. 7 of Chitral's thesis) ! to which he has added his updated oxygenate mechanism for C3 and lower (Earlier chapter of thesis) ! Things to do before using this: (1) go back to hydrogen abs. estimates for ch3 + butane to be consistent with other reactions ! update OH + ch2O reaction using the 2005 Hanson data (~2x higher than my estimate) !1/6/05 Updated C3 oxidation reactions & rate coefficients from C3_Oxidation.mec from thesis !a: Updated CCCCj diss and CdCCC dissoc, (minor change) ! k/2 for CCCC abstra by CH3 and C2H5 (consistent with literature data) ! !11/11/04 - C#CCC., CC*CC., C*CCC. dissociation systems added ! - All previous systems (1) to (15) updated and used new Chemdis fix12 ! - Nomenclature CCC.*C changed to C*C.CC !Note: C*CC. chemdis system needs further attention !8/29/03 CCCC dissociation updated with Slagle total rate ! - updated H2O2+OH abstraction as sum of two rates from Kappel, Troe'02 !8/8/03 Updated from AMD H2O2 dissoc based on Kappel & Troe'02 !7/31/03 Omited two gri rxns CH+CO2=HCO+CO and 2CH2<=>H2+C2H2 ! - Rate for H+O2=OH+O changed from Rku'95 to Baulch'94 ! - Rate for O+C2H3<=>H+C*C*O changed to Hoyermann'88 from TSA !7/28/03 Used GRI values for CH4, C2H5 dissociation ! - Updated all Chemdis (for Cheb rxn) - 'alpha' parameter input removed ! - increase the CHEB range for systems:C*CC.,C*CCC,C*C*CC,CC#CC,C*C*C ! - Nomenclature C.OOH changed to C.H2OOH !5/9/03 - Updated the CCCC, i-CCCC, CCC, C2H6, CH4 decomposition ! - Updated the CCCC., C3C. ,CCC. , C2H5 decomposition systems (includes isomers) ! - Updated C*CC. system !5/5/03 Update of C#CC.+C2H2 : isomerization A factor and krev update !4/23/03 CY13PD dH298 changed from 31.26 to 32.0 kcal/mol ! ==================use with-----combined042303.DAT======================= ! - Updated CY13PD abstraction rxns & CY13PD dissoc chemdis !4/23/03 Updated H-abs rxns of C*CC+C#CC. !4/17/03- Updated C*C*C system which also includes isomerization to C#CC & further dissoc ! - Abstraction of C*C*C by C3H5 added (those from xmg removed) !4/16/03 Changes to the new C6 mechanism after - hc061702a.mec - ! I revisited and updated the systems below because i thought they ! may be important for the CH4 pyrolysis. !(1) All the disproportionation reactions are from XMG (Dahm's rule) !(2) Isomerization C*C*C<=>C#CC from XMG at 1038K,0.58atm included !(3) Abstraction of C*CC by C#CC. from XMG included !(4) C*CC. and C*C.C dissociation revisited !(5) Updated C*CCC Chemdis !(6) ChemDiss for C*C*CC included !(7) ChemDiss for CC#CC included !(8) C*C*C dissociation included !(9) C#CC dissociation included !(10) Updated C*CC Chemdis !(11) Updated CCC. Chemdis !(12) Updated C#CC.+C2H2 Chemdis !(13) Updated C*CC.+C2H2 Chemdis !(14) Updated CY13PD decomposition !(15) Updated Propargyl recombination (from HHC) ! !-------------------------------- Previous comments --------------------------------- ! 6/17/02 further updates needed: ! c2h5+o2, ccc.+o2, cc.c+o2 c.cooh+o2 ! have c.ooh, cc.ooh, and ccc.ooh go immediately to products ! redo vinoxy dissoc to include ch3+co channel ! 6/17/02 included the 5/23/02 and 5/09/02 changes into hc092701 to create new base case mechanism ! 5/23/02 updated abstractions from cycoppentadiene to reflect higher dH fo cyclopentadienyl (62.5 vs. old 57.2) amd ! cut and pasted from mechansim (reordered) worksheet in h transfer rate const(update) ! ! 5/09/02 corrected the h+o2+m rxn from Troe (9/13/01) ! (earlier has mistakenly left the +M term. When fixing, also rewrote in +M form so can be used for all P<10 atm.) ! 9/27/01 update of hydroperoxde and alkoxide dissociation (samller T range for mechinfo to reduce fitting error) ! 9/26/01 uncommented some of the c.coh and cc.oh "duplicates" when I found out they came from different channels ! 9/24/01 looks like it is necessary to manually screen falloff reactions to make sure ! that same reactions not included w/o falloff ! Looks like if all falloff reactions put at bottom, at least the non-falloff ! reactions are properly screened for duplicates ! so this mechansim is a reaqrranged version of hc091301.mec with all falloff ! reactions at bottom. ! ADDED DUPLICATE LABELS FOR THE CH3O AND CH2OH RXNS ADDED FROM CHITRAL ! 9/24/01 have been running into problems not properly identifying duplicate reactions ! of ch3o. and ch2oh ! thought that perhaps the reason is that these reactions also listed in falloff terms ! so I commented out the falloff rxns to see effect: ! NOW SEEMS TO WORK! ! 9/13/01 updated 062199mod.mec to include H+O2+M from Troe (28th comb. symp.) ! fit his 1 atm n2 fit to simple modified arrhenius plot ! also added abstractions of ch3o2, ccoo. cccoo. and c2coo. ! added hydroperoxide dissociation ! added alkoxy dissociation ! 1/10/01 changed species names of 3 species to be consistent with current nomenclature ! HCO2. changed to HC*O(O.) ! C2C*O TO CC*OC ! C2.C*O TO CC*OC. ! also converted some tabs to spaces--having trouble getting through mac interpreter ! 6/21/99 polyacetylene growth to c18h2 ! 5/27/99b growth of polyacetylenes (up to c12h2) ! now c12h2 is soot precursor ! 5/27/99a added further growth of polyacetylenes (up to c16h2) ! now c16h2 is soot precursor ! 5/27/99 111898.mec modified to run using SCAT with C8H2 added as soot precursor ! (in precursor.set file) ! so changed formation of c8h2 to be reversible ! 11/24/98 rearranged species order to get the multiring stuff earlier ! 11/18/98 added the Toyota material (from soot.mec) for method of moments, etc. (SCAT) ! REMOVED THE IRREV. SINK TO PAH FORMATION ! 10/8/98 rearranged species list to get sinks to print out in spreadsheet ! 10/8/98 now added pah and polyacet sinks ! for pahsink, used abstraction from phenylacetylene to form phenacet., which can add ! to c2h2--make this addition irreversible ! similar appraoch for polyacet sink ! have c6h+c2h2 and c2h+c6h2 as irrev. ! these rxns added at bottom ! now have 256 species & 2009 reactions !******************************************************* ! 10/8/98 ultimately got this thru interpreter ! contains 253 species/2001 reactions ! 10/7/98 100798.mec is combination of c6o2092598@1atm.mec + c6h6.mec ! (c6h6.mec contains the propargyl recomb via chemdis and all the subsequent rxns ! (added c6h6.mec to bottom for clarity) ! added additioanl species as necessary from c6h6.mec ! removed following species from abstraction reactions: ! CC7H1013 INDENE C*CCCC*C C#CCCC*C CYC6H5C CY13PD2. (no beta scission path) ! CCCCCCCC NC4OCCCC CCYC2O CC*CCC ! only considered weakest bond in C*COH abstraction !******************************************************************************************** ! 9/25/98 c6o2092598@1atm.mec is c6o2090998@1atm.mec with a new set of hydrogen transfer rate ! constants brought in from the spreadsheet. Two sets of changes: ! (1) now have reordered spreadsheet such that all abstractions collected together ! (instead of some at end) ! (2) a few c2h3 abstraction modified to correct an error in earlier set ! involves the following rxns: ! new: CCCHO+C2H3 = CCC.*O+C2H4 1.16E+03 2.77 642 ! EST FROM CH3 ! CCCCCC+C2H3 = CCCCC.C+C2H4 1.28E+04 2.77 3760 ! EST FROM CH3 ! CCCCCC+C2H3 = CCCC.CC+C2H4 1.28E+04 2.77 3760 ! EST FROM CH3 ! C2CCC2+C2H3 = C2CC.C2+C2H4 6.42E+03 2.77 2492 ! EST FROM CH3 ! CYC6H12+C2H3 = CYC6H11+C2H4 3.85E+04 2.77 3532 ! EST FROM CH3 ! C*CCCC+C2H3 = C*CC.CC+C2H4 2.05E+03 2.77 1190 ! E EST FROM CH3 ! ! old: ! CCCHO+C2H3 = CCC.*O+C2H4 3.21E+03 2.77 642 ! EST FROM CH3 ! CCCCCC+C2H3 = CCCCC.C+C2H4 1.10E+04 2.77 3760 ! EST FROM CH3 ! CCCCCC+C2H3 = CCCC.CC+C2H4 1.10E+04 2.77 3760 ! EST FROM CH3 ! C2CCC2+C2H3 = C2CC.C2+C2H4 4.86E+03 2.77 2492 ! EST FROM CH3 ! CYC6H12+C2H3 = CYC6H11+C2H4 3.24E+04 2.77 3532 ! EST FROM CH3 ! C*CCCC+C2H3 = C*CC.CC+C2H4 6.42E+03 2.77 1190 ! E EST FROM CH3 !NOTE: NOW HAVE SOME EXTRA SPECIES--WILL NEED CKSHRINK TO FOR INTERPRETER ! ! 9/10/98 c6o2090998@1atm.mec is c6o20998@1atm.mecreord with Melius values for c3h3+c3h3 ! also added new reactions at bottom ! new species added: C#CCCC#C C#CCC.C#C C#CV.C#C ! (gets thru interpreter 225 rxns/1717 species ! 9/8/98 c6o20998@1atm.mecreord is simply reordered version of c6o20998@1atm.mec ! now all reactions grouped by type etc. ! 9/8/98 c6o20998@1atm.mec combines c4062598mod3.mec with c802n0997@1atm.mec as follows: ! used all of c4062598mod3.mec and added species and reactions from c802n0997@1atm.mec ! NOTE: DID NOT ADD NITROGEN SPECIES AT THIS TIME ! NO ERRORS IN INTERPRETER 222 SPECIES/1699 RXNS ! (to help keep straight, the additional stuff at the bottom) ! 7/13/98 have c3h3+c3h3 going to fulvene rather than phenyl+h (still k/25) ! 6/27/98 lowered propargyl+ propargy = phenyl + H by factor of 25 ! 6/26/98 lowered propargyl+ propargy = phenyl + H by factor of 5 ! 6/25/98 removed hcoh and c*cccc as species--no reactions for these species ! 6/18/98 updated vinyl + o2 reactions (mod6) and alos the higher MW vinyllic analogs ! (again pasted from spreadsheet "reordered" sheet of "c4update with comments" ! 5/30/98 added reactions of the diradical hc.*cho. (both as product of ! c2h3+o2 and then as dissociating to other products ! 5/30/98 pasted spreadsheet "reordered" sheet of "c4update with comments" into ! file listing same species used previously. ! added HC.*CHO. ! 5/6/98 UPDATED C2H3+O2 REACTIONS ELEMENTS C H O N AR END SPECIES !*************5/27/99a************************************* !C10H2 C12H2 C14H2 C16H2 !*************5/27/99a************************************* !*************5/27/99b************************************* ! C10H2 C12H2 !*************5/27/99b************************************* !*************6/21/99************************************* !*************6/21/99************************************* ! for frenklach and Wartnaz, added by aki, 4/2/96 ! for PAH formation (a2) via stylene ! for D4 mechanism (not use in this mechanism) ! p3 p3# d4 d4# ! for cluster (not use in this mechanism) ! c8h2 c8h ! c2 c4 c6 !--- C3 oxidation --- N2 AR H2 O2 H2O H2O2 H OH O HO2 CO CO2 CH2O CH4 CH3OH CH3OOH C CH HCO HC*O(O.) CH2 CH2S CH3 CH3O. C.H2OH CH3OO. C.H2OOH CH2(OH)OO. CH2(OH)O. HC(*O)OH CH2(OH)OOH C2H2 C*C*O HC#COH C2H4 C*COH CH3CHO C*COOH C2H6 CCOH COC CCOOH C2H C.*C*O HC.*CHO. C2H3 CH3C.*O C.CHO CYC.CO C*COO. C.CYCOO C.*COOH C.OCHO C2H5 CC.OH C.COH CCO. COC. C.COOH CC.OOH CCOO. YCCO CC(OH)O. CC(*O)OH C*CO. CC(*O)OO. CC(*O)OOH CC(OH)OOH CC(OH)OO. CHOCHO HC*OCOOH HC*OCOO. JOCCOOJ COHCOO YCOC(*O) C.C(*O)OOH C.*OCOOH HOOCCOO. C*C*C C#CC C*CCHO C*CC CCCHO CC*OC CCC CCCOOH C2COOH C#CC. C*CC.*O C.*CC C*C.C C*CC. C*CCO. CCC.*O CC.CHO C.CCHO CC*OC. C*CCOO. C*CC.OOH CYCC.COO O*CCCO. CCC. CC.C CCCO. C2CO. C2.COH C2C.OH C.CCOH CCCOO. CC.COOH C.CCOOH CCC.OOH C2C.OOH C2COO. C2.COOH C*CCOH CC.COH CCC.OH C*C(OH)C CCCOH C2COH CC*COH YCCCO YCC.CO CYCOC C.YCOC CYCOC. QCYCOC JQCYCOC QCYCOCJ YC.CCO C*CCOOH CDCICQ C.CYCCOO CCIQCDO CCQCQJ CCO.C*O CC*COOH QCCCDO OJOCCCOJ QCCJCQ QCCCQJ CCQJCQ QCCICDO CCOJCOOJ CJCQCQ QYCCOC CC*C*O C#CC#C C#CC*C C*C*C*C C#CCC CC#CC C*CC*C C*C*CC C*CC*OC CC*CCHO C*CCC C2C*C CC*CC CCC*OC CCCCHO C2CYC2O C3C CCCC C#CC#C. C#CC.*C C#CC*C. C*C*C*C. C*CC*C. C*CC.*C C#CC.C C#CCC. CC#CC. C*C.CC CC*CC. C*CCC. C*CC.C C.*CCC C2.C*C C2C*C. CC.*CC C*CCCO. CC*CCO. C*CCO.C CCCC.*O CCC.C*O CC.CC*O C.CCC*O CC*OCCO. C*CCCOO. CC*C.COOH C*CC.COOH CC*CCOO. C*CCOO.C C.C*CCOOH CCO.CCHO CCCC. CCC.C C3C. C2CC. CCCCO. CCO.CC C3CO. CCCCOO. CCC.COOH C.CCCOOH CC.CCOOH CCOO.CC CCOOHC.C C.COOHCC CCOOHCC. C3COO. C3.COOH CCYCC.COO C#CCC#C C#CCC*C C*CC2*C C*CCC*C C*CC*CC C*CCCC C*CCC2 C2C*CC CY13PD CYC5H8 CYC5H10 C#CC.C#C C#CC.C*C C#CCC*C. C#CCCC. C*CCC*C. C*CC.C*C C*CCC2. C*CC.C2 C.*CCC2 C*C.CC2 CC*CC2. C*CC.CC C*CCC.C C*CCCC. C2C*C.C C*CC2.*C C*C.C2*C C.*CC2*C C*CC2*C. C2CC.C CCCC.C CCC.CC CCCCC. CY13PD5. CY13PD1. CYPENE1. CYPENE3. CYPENE4. CYC5H9. C6H2 C#CC*CC#C C#CC#CC*C C#CC*C*V C*C*C*C*V C#CC(*)E C#CC*CC*C C#CCCC#C C*C*CC*V C*C*CCC#C V(C#C)V C*CC*CC*C CCCCCC C2CCC2 BENZYNE FULVENE ME2CYBE BENZENE C6H5OH C6H5O FULVENE: MECY24PD CHD14 CHD13 CYC6H10 CYC6H12 C6H C#CV.C#C V*V*V. C#CC(*.)E C#CC#CV. C#CCC.C#C AC*C*C. AC.*C*C C#CC*CV. V(E)C.*C V(E)C*C. VC(E)*C. C*C*C.CE C#CC.*CV C#CC*C.V C*C*C*CV. C*CC*CV. C*CC*CCC. C*CCC.C*C C*CCCCC. CCCCCC. CCCCC.C CCCC.CC C2CCC2. C2CC.C2 ME2.CYBE ME2CYBE. CYC5V. CYC52.V CYC53.V CYC6H5. CYC6H7 MEC24PD1. ME.CY24PD CYC6H9A CYC6H9 CYC6H11 CYC6H5C#C CYC6H5C*C C8H2 a1c2h* a1c2h# a1c2h3* CYC6C*C. CYC6H5CC. C10H2 a1c2hc2h2u a2 a2#x C12H2 a2r5 a2r5# C14H2 a2r5c2h a2r5c2h* C16H2 a2r5c2hc2h2u a3r5 a3r5# C18H2 a3r5c2h2u a4r5 a4r5# a4r5c2h a4r5c2h* a5r5 a5r5# a6r5 CH3CO2 END REACTIONS C6H5OH+H=BENZENE+OH 4.0E+11 0 0 C6H5OH+H=C6H5O+H2 1.47E+08 1.5 3472.7 C6H5O=CY13PD5.+CO 2.51E+11 0 43900 C6H5OH+OH=C6H5O+H2O 1.20E+06 2 -391 CCOH=C2H4+H2O 8.80E+25 -3.68 70791. ! LI ET AL 1 ATM, 600-2000K CCOH=CH3+C.H2OH 1.26E+51 -10.59 100858. ! LI ET AL 1 ATM, 600-2000K CC.OH+ CCOH= C.COH+ CCOH 1.50E+07 1.75 16174.00 CCCOO.+OH=HO2+CCCO. 1.00E+13 0.00 0. C2COO.+OH=HO2+C2CO. 1.00E+13 0.00 0. C2H5+OH<=>C2H4+H2O 2.41E+13 0.00 0. ! Tsang 1986 300K-2500K C2H5+C.COOH<=>C2H4+CCOOH 7.50E+11 0.00 0. ! estimated as 1/2 of C2H5+C2H5 CCOO.+OH<=>C2H4+O2+H2O 8.07E+05 2.22 741. ! use 1/2 of C2H6+OH rate as guess for this rxn (1/2 CCOO.+CCO.<=>CCOOH+CH3CHO 9.20E+11 0.00 0. ! used by Anastasi 1983 ! CCOO.+C2H4 <=> YCCO+CCO. 5.44E+24 -3.94 22384.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 7.6% CH3OO.+C2H4 <=> YCCO+CH3O. 1.01E+21 -2.81 21573.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.6% ! ! use CCOO.+C2H4 results as estimate for this rxn below CC(*O)OO.+C2H4 <=> YCCO+CH3CO2 5.44E+24 -3.94 22384.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 7.6% ! CCOO.+CO<=>CCO.+CO2 1.06E+11 0.00 16258. ! estimated based on ab initio / TST CCOO.+CH3C.*O<=>CCO.+CH3+CO2 2.00E+11 0.00 0. ! estimated based on ab initio thermo and krev fo CH2(OH)OO. <=> HO2+CH2O 1.12E+35 -7.67 20818.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.1% MaxAbsErr: 6.6% OH+CCO.<=>H2O+CH3CHO 1.21E+12 0.00 0. ! estimated based on Tsang 1987's rate constant for OH+CH3C.*O<=>H+CH3+CO2 3.00E+13 0.00 0. ! estimated based on Tsang 1986 for ktotal and k(CH2 CH3C.*O+OH=C*C*O+H2O 1.20E+13 0.00 0. ! TSA86 (CVN) C.COOH+CH2O<=>CCOOH+HCO 5.50E+03 2.81 5860. ! estimated, same as C2H5+CH2O C.COOH+CH3CHO<=>CCOOH+CH3C.*O 1.26E+12 0.00 8510. ! estimated, same as C2H5+CH3CHO !---------- Reactions of RO.+O2 ----- ! CH3O.+O2<=>CH2O+HO2 4.34E+10 0.00 2150. ! Atkinson 2001 (298-610K) CCO.+O2<=>CH3CHO+HO2 6.03E+10 0.00 1649. ! Baulch 1992 (experimental Zabarnick/Heicklen 1985 C.H2OH+O2<=>CH2O+HO2 5.48E+12 0.00 0. ! DeMore 1997 ! Note: DeSain has different T dependence in their rate constant for C.H2OH+O2: ! C.H2OH + O2 <=> HO2 + CH2O 4.56E-06 5.94 -4538.3 ! DeSain 2003 CC.OH+O2<=>CH3CHO+HO2 6.03E+10 0.00 1649. ! use same rate as for CCO. CC(OH)O.+O2<=>CC(*O)OH+HO2 3.61E+10 0.00 1090. ! same value as for CCO.+O2 rxn CH2(OH)O.+O2<=>HC(*O)OH+HO2 4.34E+10 0.00 2150. ! same value as for CH3O.+O2 rxn C.CHO+O2<=>C*C*O+HO2 2.43E+01 3.22 14935. ! ref Taatjes'03 C2H5+O2 abstraction DUPLICATE !with association reactions C*CO.+O2=CH2O+CO+OH 1.81E+10 0.00 0. ! TSA86 ! CCCO.+O2=HO2+CCCHO 8.43E+09 0.00 220. ! ATK'01 C2CO.+O2=HO2+CC*OC 8.43E+09 0.00 420. ! ATK'01 C.CCOH+O2=HO2+C*CCOH 6.00E+13 0.00 7295. ! abstr CC.COH+O2=HO2+C*CCOH 9.00E+13 0.00 9261. ! abstr CC.COH+O2=HO2+CC*COH 6.00E+13 0.00 3133. ! abstr CCC.OH+O2=HO2+CCCHO 3.00E+13 0.00 3133. ! abstr C2C.OH+O2=HO2+CC*OC 3.00E+13 0.00 6037. ! abstr C2.COH+O2=HO2+C*C(OH)C 3.00E+13 0.00 4164. ! abstr C*CCO.+O2=C*CCHO+HO2 8.43E+09 0.00 220. ! same as CCCO.+O2 ! !----- Abstraction channel of R+O2 ------ C2H5+O2<=>C2H4+HO2 3.73E+02 3.18 16312. DUPLICATE ! ab initio w/ TS theory and Wigner tunneling CC.C+O2<=>C*CC+HO2 7.47E+02 3.18 16312. ! based on C2H5+O2 abstr DUPLICATE CCC.+O2<=>C*CC+HO2 2.49E+02 3.18 14800. ! based on C2H5+O2 abstr DUPLICATE !----------- C.H2OH+C.H2OH<=>CH3OH+CH2O 4.82E+12 0.00 0. ! Tsang 1986 OH+CH3OO.<=>HO2+CH3O. 1.00E+13 0.00 0. ! estimated HHC OH+CCOO.<=>HO2+CCO. 1.00E+13 0.00 0. ! estimated HHC HO2+CC(*O)OO.<=>O2+CC(*O)OOH 3.07E+12 0.00 -1838. ! Tomas 2001 (HHC) !------ RO2+HO2 --- CCOO.+HO2<=>CCOOH+O2 4.46E+11 0.00 -1391. ! evaluation by Tyndall 2001 HO2+CH3OO.<=>O2+CH3OOH 2.47E+11 0.00 -1570. ! Lightfoot 1992 230K - 680K CH2(OH)OO.+HO2<=>CH2(OH)OOH+O2 3.07E+12 0.00 -1838. ! same as for CC(*O)OO.+HO2 CC(OH)OO.+HO2<=>CC(OH)OOH+O2 3.07E+12 0.00 -1838. ! same as for CC(*O)OO.+HO2 CH3OO.+CH3OO.<=>CH3O.+CH3O.+O2 2.18E+14 -1.09 999. ! based on Tyndall 1998, see Excel sheet CH3OO.+CH3OO.<=>CH2O+CH3OH+O2 8.26E+12 -1.09 -1247. ! based on Tyndall 1998, see Excel sheet CH3OO.+CC(*O)OO.<=>CH3O.+O2+CH3CO2 3.01E+11 0.00 -2120. ! same value as for analoguous CCOO. case CCOO.+CH3OO.<=>CCO.+CH3O.+O2 4.96E+11 -0.34 123. ! evaluation based on Villenave 1996 and T depend CCOO.+CH3OO.<=>CCOH+CH2O+O2 5.76E+09 -0.18 -1780. ! evaluation based on Villenave 1996 and T dependen CCOO.+CH3OO.<=>CH3CHO+CH3OH+O2 3.93E+09 -0.19 -1776. ! evaluation based on Villenave 1996 and T depe CCOO.+CCOO.<=>CCO.+CCO.+O2 1.00E+11 -0.07 523. ! evaluation based on Lightfoot review 1992 (ktot CCOO.+CCOO.<=>CH3CHO+CCOH+O2 1.00E+10 -0.08 -530. ! evaluation based on Lightfoot review 1992 (ktot CCOO.+CC(*O)OO.<=>CCO.+O2+CH3CO2 3.01E+11 0.00 -2120. ! evaluation based on Maricq 2000 and ignoring s CH2(OH)OO.+CH3OO.<=>CH2(OH)O.+O2+CH3O. 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CH2(OH)OO.+CCOO.<=>CH2(OH)O.+O2+CCO. 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CH2(OH)OO.+CC(*O)OO.<=>CH2(OH)O.+O2+CH3CO2 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CC(OH)OO.+CH3OO.<=>CC(OH)O.+O2+CH3O. 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CC(OH)OO.+CCOO.<=>CC(OH)O.+O2+CCO. 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CC(OH)OO.+CC(*O)OO.<=>CC(OH)O.+O2+CH3CO2 3.01E+11 0.00 -2120. ! same value as for CCOO.+CC(*O)OO. rxn CC(*O)OO.+CC(*O)OO.=2CH3CO2+O2 7.00E+12 0.00 0. ! Est: 18% higher than k(CC(*O)OO.+CCOO.) CCCOO.+HO2=CCCOOH+O2 4.15E+11 0.00 -1395. C2COO.+HO2=C2COOH+O2 4.15E+11 0.00 -1395. CCCOO.+CCCOO.=CCCO.+CCCO.+O2 1.22E+13 -0.54 885. CCCOO.+CCCOO.=CCCOH+CCCHO+O2 1.00E+12 -0.81 -1184. C2COO.+C2COO.=C2CO.+C2CO.+O2 1.39E+12 0.00 5090. C2COO.+C2COO.=C2COH+CC*OC+O2 2.47E+30 -6.34 8437. CH3OO.+CCCOO.=CH3O.+CCCO.+O2 1.10E+13 -0.58 717. CCOO.+CCCOO.=CCO.+CCCO.+O2 6.94E+12 -0.53 912. C2COO.+CCCOO.=C2CO.+CCCO.+O2 2.39E+09 0.60 94. CH3OO.+C2COO.=CH3O.+C2CO.+O2 4.38E+06 1.36 -1052. CCOO.+C2COO.=CCO.+C2CO.+O2 1.17E+05 1.91 -310. CH3OO.+CCCOO.=CH2O+CCCOH+O2 1.53E+12 -0.86 -1346. CH3OO.+CCCOO.=CH3OH+CCCHO+O2 1.53E+12 -0.86 -1346. CCOO.+CCCOO.=CH3CHO+CCCOH+O2 5.67E+11 -0.79 -1157. CCOO.+CCCOO.=CCOH+CCCHO+O2 5.67E+11 -0.79 -1157. C2COO.+CCCOO.=CC*OC+CCCOH+O2 7.21E+08 0.18 -1771. C2COO.+CCCOO.=C2COH+CCCHO+O2 7.21E+08 0.18 -1771. CH3OO.+C2COO.=CH2O+C2COH+O2 8.64E+06 0.76 -2728. CH3OO.+C2COO.=CH3OH+CC*OC+O2 8.64E+06 0.76 -2728. CCOO.+C2COO.=CH3CHO+C2COH+O2 3.79E+03 1.80 -2478. CCOO.+C2COO.=CCOH+CC*OC+O2 3.79E+03 1.80 -2478. ! CH2(OH)OO.+CCCOO.=CH2(OH)O.+CCCO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. CH2(OH)OO.+C2COO.=CH2(OH)O.+C2CO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. CC(OH)OO.+CCCOO.=CC(OH)O.+CCCO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. CC(OH)OO.+C2COO.=CC(OH)O.+C2CO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. CC(*O)OO.+CCCOO.=CH3CO2+CCCO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. CC(*O)OO.+C2COO.=CH3CO2+C2CO.+O2 3.01E+11 0.00 -2120. !SAME AS CCOO. ! !--------- R.+R'OO. = RO.+R'O. (Class - 11 by Curran) --------------- CH3+CH3OO.<=>CH3O.+CH3O. 2.41E+13 0.00 0. ! Tsang 1986 CH3+CCOO.<=>CH3O.+CCO. 2.41E+13 0.00 0. ! Tsang 1986 C2H5+CH3OO.<=>CCO.+CH3O. 2.41E+13 0.00 0. ! Tsang 1986 C2H5+CCOO.<=>CCO.+CCO. 2.41E+13 0.00 0. ! based on Tsang 1986 for RO2 = CH3O2; used by DeSain 2003 C2H5+CC(*O)OO.<=>CCO.+CH3CO2 2.41E+13 0.00 0. ! based on Tsang 1986 for RO2 = CH3O2 CH3C.*O+CH3OO.<=>CH3+CO2+CH3O. 2.00E+11 0.00 0. ! estimated based on ab initio thermo to make A-f !CVN does not trust next three rxn of from HHC ~ but not imp anyway CH3+CCOO.<=>CH4+C2H4+O2 1.40E-08 6.18 7000. ! estimated HHC C2H5+CCOO.<=>C2H6+C2H4+O2 1.40E-08 6.18 7000. ! estimated HHC CCCOO.+CH3=CCCO.+CH3O. 2.41E+13 0.00 0. !based on Tsang CCCOO.+C2H5=CCCO.+CCO. 2.41E+13 0.00 0. CCCOO.+CCC.=CCCO.+CCCO. 2.41E+13 0.00 0. CCCOO.+CC.C=CCCO.+C2CO. 2.41E+13 0.00 0. C2COO.+CH3=C2CO.+CH3O. 2.41E+13 0.00 0. C2COO.+C2H5=C2CO.+CCO. 2.41E+13 0.00 0. C2COO.+CCC.=C2CO.+CCCO. 2.41E+13 0.00 0. C2COO.+CC.C=C2CO.+C2CO. 2.41E+13 0.00 0. ! CCCOO.+CH3C.*O=CCCO.+CH3+CO2 2.00E+11 0.00 0. ! SAME AS CCOO.+CH3C.*O C2COO.+CH3C.*O=C2CO.+CH3+CO2 2.00E+11 0.00 0. ! SAME AS CCOO.+CH3C.*O CCCOO.+CCC.*O=CCCO.+C2H5+CO2 2.00E+11 0.00 0. ! SAME AS CCOO.+CH3C.*O C2COO.+CCC.*O=C2CO.+C2H5+CO2 2.00E+11 0.00 0. ! SAME AS CCOO.+CH3C.*O ! !---- Abstractions of CC(*O)OH ------- same as that from CCOH ! !Primary C.C(*O)OH abstr not considered to avoid additional species ! CC(*O)O. written as CH3+CO2 CC(*O)OH+OH=CH3+CO2+H2O 1.20E+06 2.00 2344. CC(*O)OH+HO2=CH3+CO2+H2O2 1.45E+04 2.69 20628. CC(*O)OH+O2=CH3+CO2+HO2 3.00E+13 0.00 55760. CC(*O)OH+C2H5=CH3+CO2+C2H6 6.60E+03 2.51 13556. CC(*O)OH+CH3OO.=CH3+CO2+CH3OOH 2.75E+00 3.65 18606. CC(*O)OH+CCOO.=CH3+CO2+CCOOH 1.18E+00 3.78 18706. CC(*O)OH+CC(*O)OO.=CH3CO2+CC(*O)OOH 1.18E+00 3.78 18706. CC(*O)OH+CCO.=CH3+CO2+CCOH 5.00E+06 1.75 13473. ! CC(*O)OH+CCC.=CH3+CO2+CCC 6.55E+03 2.51 13636. CC(*O)OH+CC.C=CH3+CO2+CCC 1.38E+02 2.90 14356. CC(*O)OH+CCCOO.=CH3+CO2+CCCOOH 1.18E+00 3.78 18706. CC(*O)OH+C2COO.=CH3+CO2+C2COOH 1.18E+00 3.78 18706. CC(*O)OH+CCCO.=CH3+CO2+CCCOH 5.00E+06 1.75 13473. CC(*O)OH+C2CO.=CH3+CO2+C2COH 5.00E+06 1.75 13473. ! ! --------- Abstraction by CC(*O)OO. ------------ ! CH3CHO+CC(*O)OO.<=>CH3C.*O+CC(*O)OOH 1.00E+12 0.00 6660. ! Ea(HHC)-5kcal ! CH3CHO+CC(*O)OO. <=> CH3C.*O+CC(*O)OOH 1.00E+12 0.0 11660.0 ! (HHC) based on Tsang 1986 for CH2O (divided !USE HHC: CH3CHO + CC(*O)OO. = CH3C.*O + CC(*O)OOH 6.60E+03 2.50 5225 ! est sp2 H2O2+CC(*O)OO.=HO2+CC(*O)OOH 1.32E+04 2.50 4560. !est sp2 CH2O+CC(*O)OO.=HCO+CC(*O)OOH 2.00E+12 0.00 6660. ! Ea(HHC)-5kcal, A*2 !CH2O + CC(*O)OO. = HCO + CC(*O)OOH 1.32E+04 2.50 5225 !est sp2 CH3CHO+CC(*O)OO.=C.CHO+CC(*O)OOH 2.05E+04 2.50 10932. ! prim. part. reson. CH3OH+CC(*O)OO.=C.H2OH+CC(*O)OOH 2.03E+04 2.50 11229. ! prim. part. reson. C2H6+CC(*O)OO.<=>C2H5+CC(*O)OOH 8.70E+04 2.69 13400. ! (HHC) estimate based on Tony's abstraction r !USE HHC: C2H6 + CC(*O)OO. = C2H5 + CC(*O)OOH 3.96E+04 2.50 11880 !CCOO.- 5kcal CH3OH+CC(*O)OO.=CH3O.+CC(*O)OOH 6.60E+03 2.50 13656. ! est sp3 H2+CC(*O)OO.=H+CC(*O)OOH 1.32E+04 2.50 13740. ! est sp3 CH4+CC(*O)OO.=CH3+CC(*O)OOH 2.64E+04 2.50 14112. ! est sp3 C*C*O+CC(*O)OO.=C.*C*O+CC(*O)OOH 1.41E+04 2.50 16595. ! est reson. C2H4+CC(*O)OO.=C2H3+CC(*O)OOH 2.64E+04 2.50 17435. ! est sp2 H2O+CC(*O)OO.=OH+CC(*O)OOH 1.32E+04 2.50 22848. ! est sp3 C2H2+CC(*O)OO.=C2H+CC(*O)OOH 1.32E+04 2.50 30840. ! est sp3 CCOH+CC(*O)OO.=C.COH+CC(*O)OOH 1.98E+04 2.50 11880. ! est sp3 CCOH+CC(*O)OO.=CC.OH+CC(*O)OOH 1.37E+04 2.50 9669. ! sec. part. reson. CCOH+CC(*O)OO.=CCO.+CC(*O)OOH 6.60E+03 2.50 13656. ! est sp3 COC+CC(*O)OO.=COC.+CC(*O)OOH 4.05E+04 2.50 11229. ! prim. part. reson. ! !HO2 + CC(*O)OO. = O2 + CC(*O)OOH 6.60E+03 2.50 -1490 ! est sp2 C2H5+CC(*O)OO.=C2H4+CC(*O)OOH 1.98E+04 2.50 -1490. ! est sp2 CH3+CC(*O)OO.=CH2+CC(*O)OOH 1.98E+04 2.50 16583. ! est sp2 CH3O.+CC(*O)OO.=CH2O+CC(*O)OOH 1.98E+04 2.50 -1490. ! est sp2 C2H3+CC(*O)OO.=C2H2+CC(*O)OOH 1.32E+04 2.50 -1490. ! est sp2 HCO+CC(*O)OO.=CO+CC(*O)OOH 6.60E+03 2.50 -1490. ! est sp3 ! CH3OOH+CC(*O)OO.=CH2O+OH+CC(*O)OOH 2.01E+04 2.50 11512. ! prim. part. reson. CH3OOH+CC(*O)OO.=CH3OO.+CC(*O)OOH 6.60E+03 2.50 3740. !sp2 ref H2O2 CCOOH+CC(*O)OO.=CCOO.+CC(*O)OOH 6.60E+03 2.50 3570. !sp2 ref H2O2 CCOOH+CC(*O)OO.=C.COOH+CC(*O)OOH 1.98E+04 2.50 13326. ! est sp3 CCOOH+CC(*O)OO.=CH3CHO+OH+CC(*O)OOH 1.35E+04 2.50 9601. ! sec. part. reson. CHOCHO+CC(*O)OO.=CO+HCO+CC(*O)OOH 1.32E+04 2.50 3361. ! est sp2 HC*OCOOH+CC(*O)OO.=C*C*O+HO2+CC(*O)OOH 6.60E+03 2.50 5302. ! est sp2 HC*OCOOH+CC(*O)OO.=CHOCHO+OH+CC(*O)OOH 1.37E+04 2.50 9317. ! sec. part. reson. HC*OCOOH+CC(*O)OO.=HC*OCOO.+CC(*O)OOH 6.60E+03 2.50 3740. !sp2 ref H2O2 YCCO+CC(*O)OO.<=>CYC.CO+CC(*O)OOH 2.97E+11 0.00 20291. ! (HHC) same as for CH3OO. as first estimate !USE HHC: YCCO + CC(*O)OO. = CYC.CO + CC(*O)OOH 2.64E+04 2.50 9420 ! est sp3 ! !----------------- Abstraction by CH3O. ---------------------------- ! CH3CHO+CH3O.=CH3C.*O+CH3OH 5.00E+06 1.75 6709. ! est sp2 !H2O2 + CH3O. = HO2 + CH3OH 1.00E+07 1.75 6225 ! est sp2 CH2O+CH3O.=HCO+CH3OH 1.00E+07 1.75 6709. ! est (sp2) CH3CHO+CH3O.=C.CHO+CH3OH 1.50E+07 1.75 10209. ! prim. part. reson. CH3OH+CH3O.=C.H2OH+CH3OH 1.50E+07 1.75 10629. ! prim. part. reson. !use rev C2H6 + CH3O. = C2H5 + CH3OH 3.00E+07 1.75 11549 ! est sp3 !CH3OH + CH3O. = CH3O. + CH3OH 5.00E+06 1.75 13473 ! est sp3 !use rev H2 + CH3O. = H + CH3OH 1.00E+07 1.75 13564 ! est sp3 !use rev CH4 + CH3O. = CH3 + CH3OH 2.00E+07 1.75 13967 !Rev fitted C*C*O+CH3O.=C.*C*O+CH3OH 1.00E+07 1.75 14389. ! est (reson) !use rev C2H4 + CH3O. = C2H3 + CH3OH 2.00E+07 1.75 15589 ! est sp2 !use rev H2O + CH3O. = OH + CH3OH 1.00E+07 1.75 23431 ! est sp3 !use rev C2H2 + CH3O. = C2H + CH3OH 1.00E+07 1.75 24189 ! est sp2 CCOH+CH3O.=C.COH+CH3OH 1.50E+07 1.75 11549. ! est sp3 CCOH+CH3O.=CC.OH+CH3OH 1.00E+07 1.75 8940. ! sec. part. reson. ! use rev CCOH + CH3O. = CCO. + CH3OH 5.00E+06 1.75 13473 ! est sp3 COC+CH3O.=COC.+CH3OH 3.00E+07 1.75 10629. ! prim. part. reson. C*COH+CH3O.=C.CHO+CH3OH 5.00E+06 1.75 7113. ! sec. part. reson. ! CH3OOH+CH3O.=CH2O+OH+CH3OH 1.50E+07 1.75 11029. ! prim. part. reson. !use rev CH3OOH + CH3O. = CH3OO. + CH3OH 5.00E+06 1.75 5629 !sp2 ref H2O2 !use rev CCOOH + CH3O. = CCOO. + CH3OH 5.00E+06 1.75 5505 !sp2 ref H2O2 CCOOH+CH3O.=C.COOH+CH3OH 1.50E+07 1.75 13116. ! est sp3 CCOOH+CH3O.=CH3CHO+OH+CH3OH 1.00E+07 1.75 8843. ! sec. part. reson. CHOCHO+CH3O.=CO+HCO+CH3OH 1.00E+07 1.75 5353. ! est sp2 HC*OCOOH+CH3O.=C*C*O+HO2+CH3OH 5.00E+06 1.75 6765. ! est sp2 HC*OCOOH+CH3O.=CHOCHO+OH+CH3OH 1.00E+07 1.75 8437. ! sec. part. reson. HC*OCOOH+CH3O.=HC*OCOO.+CH3OH 5.00E+06 1.75 5629. !sp2 ref H2O2 YCCO+CH3O.=CYC.CO+CH3OH 2.00E+07 1.75 8884. ! est sp3 ! !use rev HO2 + CH3O. = O2 + CH3OH 5.00E+06 1.75 -1043 ! est sp3 C2H5+CH3O.=C2H4+CH3OH 1.50E+07 1.75 -1043. ! est sp3 HCO+CH3O.=CO+CH3OH 5.00E+06 1.75 -1043. ! est sp3 C.H2OH+CH3O.<=>CH3OH+CH2O 4.82E+12 0.00 0. ! (HHC) Tsang 1986 !USE HHC: C.H2OH + CH3O. = CH2O + CH3OH 5.00E+06 1.75 -1043 ! est sp3 CH3O.+CH3O.<=>CH3OH+CH2O 6.03E+13 0.00 0. ! (HHC) Tsang 1986 !USE HHC: CH3O. + CH3O. = CH2O + CH3OH 1.50E+07 1.75 -1043 ! est sp3 C2H3+CH3O.=C2H2+CH3OH 1.00E+07 1.75 -1043. ! est sp3 ! C*CC+CH3O.=C*CC.+CH3OH 1.50E+07 1.75 8969. C*C*C+CH3O.=C#CC.+CH3OH 2.00E+07 1.75 8721. C#CC+CH3O.=C#CC.+CH3OH 1.50E+07 1.75 9209. CC*OC+CH3O.=CC*OC.+CH3OH 3.00E+07 1.75 10209. !CCC + CH3O. = CC.C + CH3OH 1.00E+07 1.75 9827 !CCC + CH3O. = CCC. + CH3OH 3.00E+07 1.75 11549 C*CC+CH3O.=C*C.C+CH3OH 5.00E+06 1.75 14709. C*CC+CH3O.=C.*CC+CH3OH 1.00E+07 1.75 15589. C*CCHO+CH3O.=C*CC.*O+CH3OH 5.00E+06 1.75 6677. CCCHO+CH3O.=CCC.*O+CH3OH 5.00E+06 1.75 6709. CCCHO+CH3O.=CC.CHO+CH3OH 1.00E+07 1.75 8522. CCCHO+CH3O.=C.CCHO+CH3OH 1.50E+07 1.75 11549. YCCCO+CH3O.=YCC.CO+CH3OH 1.00E+07 1.75 7370. YCCCO+CH3O.=YC.CCO+CH3OH 2.00E+07 1.75 6427. CYCOC+CH3O.=C.YCOC+CH3OH 1.50E+07 1.75 11959. CYCOC+CH3O.=CYCOC.+CH3OH 1.00E+07 1.75 9294. QCYCOC+CH3O.=JQCYCOC+CH3OH 5.00E+06 1.75 5629. QCYCOC+CH3O.=QCYCOCJ+CH3OH 1.00E+07 1.75 8884. !CCCOOH + CH3O. = CCCOO. + CH3OH 5.00E+06 1.75 5629 CCCOOH+CH3O.=C.CCOOH+CH3OH 1.50E+07 1.75 11549. CCCOOH+CH3O.=CC.COOH+CH3OH 1.00E+07 1.75 11257. CCCOOH+CH3O.=CCCHO+OH+CH3OH 1.00E+07 1.75 9437. !C2COOH + CH3O. = C2COO. + CH3OH 5.00E+06 1.75 5629 C2COOH+CH3O.=C2.COOH+CH3OH 3.00E+07 1.75 12849. C2COOH+CH3O.=CC*OC+OH+CH3OH 5.00E+06 1.75 9037. ! C*CC.+CH3O.=C*C*C+CH3OH 5.00E+06 1.75 -1043. CCC.+CH3O.=C*CC+CH3OH 1.00E+07 1.75 -1043. CC.C+CH3O.=C*CC+CH3OH 3.00E+07 1.75 -1043. ! !--------------------- Abstraction by CCO. -------------------------- ! CH3CHO+CCO.=CH3C.*O+CCOH 5.00E+06 1.75 6709. ! est sp2 !use rev H2O2 + CCO. = HO2 + CCOH 1.00E+07 1.75 6225 ! est sp2 CH2O+CCO.=HCO+CCOH 1.00E+07 1.75 6709. ! est (sp2) CH3CHO+CCO.=C.CHO+CCOH 1.50E+07 1.75 10209. ! prim. part. reson. CH3OH+CCO.=C.H2OH+CCOH 1.50E+07 1.75 10629. ! prim. part. reson. !use rev C2H6 + CCO. = C2H5 + CCOH 3.00E+07 1.75 11549 ! est sp3 CH3OH+CCO.=CH3O.+CCOH 5.00E+06 1.75 13473. ! est sp3 !use rev !H2 + CCO. = H + CCOH 1.00E+07 1.75 13564 ! est sp3 !use rev CH4 + CCO. = CH3 + CCOH 2.00E+07 1.75 13967 !Rev fitted C*C*O+CCO.=C.*C*O+CCOH 1.00E+07 1.75 14389. ! est (reson) !use rev C2H4 + CCO. = C2H3 + CCOH 2.00E+07 1.75 15589 ! est sp2 !use rev H2O + CCO. = OH + CCOH 1.00E+07 1.75 23431 ! est sp3 !use rev C2H2 + CCO. = C2H + CCOH 1.00E+07 1.75 24189 ! est sp2 CCOH+CCO.=C.COH+CCOH 1.50E+07 1.75 11549. ! est sp3 CCOH+CCO.=CC.OH+CCOH 1.00E+07 1.75 8940. ! sec. part. reson. !CCOH + CCO. = CCO. + CCOH 5.00E+06 1.75 13473 ! est sp3 COC+CCO.=COC.+CCOH 3.00E+07 1.75 10629. ! prim. part. reson. C*COH+CCO.=C.CHO+CCOH 5.00E+06 1.75 7113. ! sec. part. reson. ! CH3OOH+CCO.=CH2O+OH+CCOH 1.50E+07 1.75 11029. ! prim. part. reson. !use rev CH3OOH + CCO. = CH3OO. + CCOH 5.00E+06 1.75 5629 !sp2 ref H2O2 !use rev CCOOH + CCO. = CCOO. + CCOH 5.00E+06 1.75 5505 !sp2 ref H2O2 CCOOH+CCO.=C.COOH+CCOH 1.50E+07 1.75 13116. ! est sp3 CCOOH+CCO.=CH3CHO+OH+CCOH 1.00E+07 1.75 8843. ! sec. part. reson. CHOCHO+CCO.=CO+HCO+CCOH 1.00E+07 1.75 5353. ! est sp2 HC*OCOOH+CCO.=C*C*O+HO2+CCOH 5.00E+06 1.75 6765. ! est sp2 HC*OCOOH+CCO.=CHOCHO+OH+CCOH 1.00E+07 1.75 8437. ! sec. part. reson. HC*OCOOH+CCO.=HC*OCOO.+CCOH 5.00E+06 1.75 5629. !sp2 ref H2O2 YCCO+CCO.=CYC.CO+CCOH 2.00E+07 1.75 8884. ! est sp3 ! !use rev HO2 + CCO. = O2 + CCOH 5.00E+06 1.75 -1043 ! est sp3 C2H5+CCO.<=>C2H4+CCOH 2.00E+13 0.00 0. ! (HHC) estimated HHC, no reliable entires in NIST !USE HHC: C2H5 + CCO. = C2H4 + CCOH 1.50E+07 1.75 -1043 ! est sp3 HCO+CCO.=CO+CCOH 5.00E+06 1.75 -1043. ! est sp3 C.H2OH+CCO.=CH2O+CCOH 5.00E+06 1.75 -1043. ! est sp3 CH3O.+CCO.<=>CH3OH+CH3CHO 1.50E+13 0.00 0. ! (HHC) no entries, use 1/4 of k(CH3O.+CH3O.) for this channe CCO.+CH3O.<=>CCOH+CH2O 1.50E+13 0.00 0. ! (HHC) no entries, use 1/4 of k(CH3O.+CH3O.) for this channe !USE HHC: CH3O. + CCO. = CH2O + CCOH 1.50E+07 1.75 -1043 ! est sp3 C2H3+CCO.=C2H2+CCOH 1.00E+07 1.75 -1043. ! est sp3 CCO.+CCO.<=>CCOH+CH3CHO 1.50E+13 0.00 0. ! (HHC) no entries, use 1/4 of k(CH3O.+CH3O.) ! C*CC+CCO.=C*CC.+CCOH 1.50E+07 1.75 8969. C*C*C+CCO.=C#CC.+CCOH 2.00E+07 1.75 8721. C#CC+CCO.=C#CC.+CCOH 1.50E+07 1.75 9209. CC*OC+CCO.=CC*OC.+CCOH 3.00E+07 1.75 10209. !CCC + CCO. = CC.C + CCOH 1.00E+07 1.75 9827 !CCC + CCO. = CCC. + CCOH 3.00E+07 1.75 11549 C*CC+CCO.=C*C.C+CCOH 5.00E+06 1.75 14709. C*CC+CCO.=C.*CC+CCOH 1.00E+07 1.75 15589. C*CCHO+CCO.=C*CC.*O+CCOH 5.00E+06 1.75 6677. CCCHO+CCO.=CCC.*O+CCOH 5.00E+06 1.75 6709. CCCHO+CCO.=CC.CHO+CCOH 1.00E+07 1.75 8522. CCCHO+CCO.=C.CCHO+CCOH 1.50E+07 1.75 11549. YCCCO+CCO.=YCC.CO+CCOH 1.00E+07 1.75 7370. YCCCO+CCO.=YC.CCO+CCOH 2.00E+07 1.75 6427. CYCOC+CCO.=C.YCOC+CCOH 1.50E+07 1.75 11959. CYCOC+CCO.=CYCOC.+CCOH 1.00E+07 1.75 9294. QCYCOC+CCO.=JQCYCOC+CCOH 5.00E+06 1.75 5629. QCYCOC+CCO.=QCYCOCJ+CCOH 1.00E+07 1.75 8884. !CCCOOH + CCO. = CCCOO. + CCOH 5.00E+06 1.75 5629 CCCOOH+CCO.=C.CCOOH+CCOH 1.50E+07 1.75 11549. CCCOOH+CCO.=CC.COOH+CCOH 1.00E+07 1.75 11257. CCCOOH+CCO.=CCCHO+OH+CCOH 1.00E+07 1.75 9437. !C2COOH + CCO. = C2COO. + CCOH 5.00E+06 1.75 5629 C2COOH+CCO.=C2.COOH+CCOH 3.00E+07 1.75 12849. C2COOH+CCO.=CC*OC+OH+CCOH 5.00E+06 1.75 9037. ! C*CC.+CCO.=C*C*C+CCOH 5.00E+06 1.75 -1043. CCC.+CCO.=C*CC+CCOH 1.00E+07 1.75 -1043. CC.C+CCO.=C*CC+CCOH 3.00E+07 1.75 -1043. ! !----- ABSTRACTION BY CCCO. ---------- ! !SAME AS CCO. ! CH3CHO+CCCO.=CH3C.*O+CCCOH 5.00E+06 1.75 6709. ! est sp2 CH2O+CCCO.=HCO+CCCOH 1.00E+07 1.75 6709. ! est (sp2) CH3CHO+CCCO.=C.CHO+CCCOH 1.50E+07 1.75 10209. ! prim. part. reson. CH3OH+CCCO.=C.H2OH+CCCOH 1.50E+07 1.75 10629. ! prim. part. reson. CH3OH+CCCO.=CH3O.+CCCOH 5.00E+06 1.75 13473. ! est sp3 C*C*O+CCCO.=C.*C*O+CCCOH 1.00E+07 1.75 14389. ! est (reson) C2H2+CCCO.=C2H+CCCOH 1.00E+07 1.75 24189. ! est sp2 CCOH+CCCO.=C.COH+CCCOH 1.50E+07 1.75 11549. ! est sp3 CCOH+CCCO.=CC.OH+CCCOH 1.00E+07 1.75 8940. ! sec. part. reson. CCOH+CCCO.=CCO.+CCCOH 5.00E+06 1.75 13473. ! est sp3 COC+CCCO.=COC.+CCCOH 3.00E+07 1.75 10629. ! prim. part. reson. C*COH+CCCO.=C.CHO+CCCOH 5.00E+06 1.75 7113. ! sec. part. reson. C*CC+CCCO.=C*CC.+CCCOH 1.50E+07 1.75 8969. C*C*C+CCCO.=C#CC.+CCCOH 2.00E+07 1.75 8721. C#CC+CCCO.=C#CC.+CCCOH 1.50E+07 1.75 9209. CC*OC+CCCO.=CC*OC.+CCCOH 3.00E+07 1.75 10209. !CCC + CCCO. = CC.C + CCCOH 1.00E+07 1.75 9827 !CCC + CCCO. = CCC. + CCCOH 3.00E+07 1.75 11549 C*CC+CCCO.=C*C.C+CCCOH 5.00E+06 1.75 14709. C*CC+CCCO.=C.*CC+CCCOH 1.00E+07 1.75 15589. C*CCHO+CCCO.=C*CC.*O+CCCOH 5.00E+06 1.75 6677. CCCHO+CCCO.=CCC.*O+CCCOH 5.00E+06 1.75 6709. CCCHO+CCCO.=CC.CHO+CCCOH 1.00E+07 1.75 8522. CCCHO+CCCO.=C.CCHO+CCCOH 1.50E+07 1.75 11549. CH3OOH+CCCO.=CH2O+OH+CCCOH 1.50E+07 1.75 11029. ! prim. part. reson. CCOOH+CCCO.=C.COOH+CCCOH 1.50E+07 1.75 13116. ! est sp3 CCOOH+CCCO.=CH3CHO+OH+CCCOH 1.00E+07 1.75 8843. ! sec. part. reson. CHOCHO+CCCO.=CO+HCO+CCCOH 1.00E+07 1.75 5353. ! est sp2 HC*OCOOH+CCCO.=C*C*O+HO2+CCCOH 5.00E+06 1.75 6765. ! est sp2 HC*OCOOH+CCCO.=CHOCHO+OH+CCCOH 1.00E+07 1.75 8437. ! sec. part. reson. HC*OCOOH+CCCO.=HC*OCOO.+CCCOH 5.00E+06 1.75 5629. !sp2 ref H2O2 YCCO+CCCO.=CYC.CO+CCCOH 2.00E+07 1.75 8884. ! est sp3 YCCCO+CCCO.=YCC.CO+CCCOH 1.00E+07 1.75 7370. YCCCO+CCCO.=YC.CCO+CCCOH 2.00E+07 1.75 6427. CYCOC+CCCO.=C.YCOC+CCCOH 1.50E+07 1.75 11959. CYCOC+CCCO.=CYCOC.+CCCOH 1.00E+07 1.75 9294. QCYCOC+CCCO.=JQCYCOC+CCCOH 5.00E+06 1.75 5629. QCYCOC+CCCO.=QCYCOCJ+CCCOH 1.00E+07 1.75 8884. !CCCOOH + CCCO. = CCCOO. + CCCOH 5.00E+06 1.75 5629 CCCOOH+CCCO.=C.CCOOH+CCCOH 1.50E+07 1.75 11549. CCCOOH+CCCO.=CC.COOH+CCCOH 1.00E+07 1.75 11257. CCCOOH+CCCO.=CCCHO+OH+CCCOH 1.00E+07 1.75 9437. !C2COOH + CCCO. = C2COO. + CCCOH 5.00E+06 1.75 5629 C2COOH+CCCO.=C2.COOH+CCCOH 3.00E+07 1.75 12849. C2COOH+CCCO.=CC*OC+OH+CCCOH 5.00E+06 1.75 9037. ! C2H5+CCCO.=C2H4+CCCOH 1.50E+07 1.75 -1043. ! est sp3 HCO+CCCO.=CO+CCCOH 5.00E+06 1.75 -1043. ! est sp3 C2H3+CCCO.=C2H2+CCCOH 1.00E+07 1.75 -1043. ! est sp3 C.H2OH+CCCO.=CH2O+CCCOH 5.00E+06 1.75 -1043. ! est sp3 CH3O.+CCCO.=CH2O+CCCOH 1.50E+07 1.75 -1043. ! est sp3 CCO.+CCCO.=CH3CHO+CCCOH 1.50E+07 1.75 -1043. ! est sp3 C*CC.+CCCO.=C*C*C+CCCOH 5.00E+06 1.75 -1043. CCC.+CCCO.=C*CC+CCCOH 1.00E+07 1.75 -1043. CC.C+CCCO.=C*CC+CCCOH 3.00E+07 1.75 -1043. CCCO.+CCCO.=CCCHO+CCCOH 1.50E+07 1.75 -1043. ! est sp3 C2CO.+CCCO.=CC*OC+CCCOH 1.50E+07 1.75 -1043. ! est sp3 ! !----- ABSTRACTION BY CCCO. ---------- ! !SAME AS CCO. ! CH3CHO+C2CO.=CH3C.*O+C2COH 5.00E+06 1.75 6709. ! est sp2 CH2O+C2CO.=HCO+C2COH 1.00E+07 1.75 6709. ! est (sp2) CH3CHO+C2CO.=C.CHO+C2COH 1.50E+07 1.75 10209. ! prim. part. reson. CH3OH+C2CO.=C.H2OH+C2COH 1.50E+07 1.75 10629. ! prim. part. reson. CH3OH+C2CO.=CH3O.+C2COH 5.00E+06 1.75 13473. ! est sp3 C*C*O+C2CO.=C.*C*O+C2COH 1.00E+07 1.75 14389. ! est (reson) C2H2+C2CO.=C2H+C2COH 1.00E+07 1.75 24189. ! est sp2 CCOH+C2CO.=C.COH+C2COH 1.50E+07 1.75 11549. ! est sp3 CCOH+C2CO.=CC.OH+C2COH 1.00E+07 1.75 8940. ! sec. part. reson. CCOH+C2CO.=CCO.+C2COH 5.00E+06 1.75 13473. ! est sp3 COC+C2CO.=COC.+C2COH 3.00E+07 1.75 10629. ! prim. part. reson. C*COH+C2CO.=C.CHO+C2COH 5.00E+06 1.75 7113. ! sec. part. reson. C*CC+C2CO.=C*CC.+C2COH 1.50E+07 1.75 8969. C*C*C+C2CO.=C#CC.+C2COH 2.00E+07 1.75 8721. C#CC+C2CO.=C#CC.+C2COH 1.50E+07 1.75 9209. CC*OC+C2CO.=CC*OC.+C2COH 3.00E+07 1.75 10209. !CCC + C2CO. = CC.C + C2COH 1.00E+07 1.75 9827 !CCC + C2CO. = CCC. + C2COH 3.00E+07 1.75 11549 C*CC+C2CO.=C*C.C+C2COH 5.00E+06 1.75 14709. C*CC+C2CO.=C.*CC+C2COH 1.00E+07 1.75 15589. C*CCHO+C2CO.=C*CC.*O+C2COH 5.00E+06 1.75 6677. CCCHO+C2CO.=CCC.*O+C2COH 5.00E+06 1.75 6709. CCCHO+C2CO.=CC.CHO+C2COH 1.00E+07 1.75 8522. CCCHO+C2CO.=C.CCHO+C2COH 1.50E+07 1.75 11549. CH3OOH+C2CO.=CH2O+OH+C2COH 1.50E+07 1.75 11029. ! prim. part. reson. CCOOH+C2CO.=C.COOH+C2COH 1.50E+07 1.75 13116. ! est sp3 CCOOH+C2CO.=CH3CHO+OH+C2COH 1.00E+07 1.75 8843. ! sec. part. reson. CHOCHO+C2CO.=CO+HCO+C2COH 1.00E+07 1.75 5353. ! est sp2 HC*OCOOH+C2CO.=C*C*O+HO2+C2COH 5.00E+06 1.75 6765. ! est sp2 HC*OCOOH+C2CO.=CHOCHO+OH+C2COH 1.00E+07 1.75 8437. ! sec. part. reson. HC*OCOOH+C2CO.=HC*OCOO.+C2COH 5.00E+06 1.75 5629. !sp2 ref H2O2 YCCO+C2CO.=CYC.CO+C2COH 2.00E+07 1.75 8884. ! est sp3 YCCCO+C2CO.=YCC.CO+C2COH 1.00E+07 1.75 7370. YCCCO+C2CO.=YC.CCO+C2COH 2.00E+07 1.75 6427. CYCOC+C2CO.=C.YCOC+C2COH 1.50E+07 1.75 11959. CYCOC+C2CO.=CYCOC.+C2COH 1.00E+07 1.75 9294. QCYCOC+C2CO.=JQCYCOC+C2COH 5.00E+06 1.75 5629. QCYCOC+C2CO.=QCYCOCJ+C2COH 1.00E+07 1.75 8884. !CCCOOH + C2CO. = CCCOO. + C2COH 5.00E+06 1.75 5629 CCCOOH+C2CO.=C.CCOOH+C2COH 1.50E+07 1.75 11549. CCCOOH+C2CO.=CC.COOH+C2COH 1.00E+07 1.75 11257. CCCOOH+C2CO.=CCCHO+OH+C2COH 1.00E+07 1.75 9437. !C2COOH + C2CO. = C2COO. + C2COH 5.00E+06 1.75 5629 C2COOH+C2CO.=C2.COOH+C2COH 3.00E+07 1.75 12849. C2COOH+C2CO.=CC*OC+OH+C2COH 5.00E+06 1.75 9037. ! C2H5+C2CO.=C2H4+C2COH 1.50E+07 1.75 -1043. ! est sp3 HCO+C2CO.=CO+C2COH 5.00E+06 1.75 -1043. ! est sp3 C2H3+C2CO.=C2H2+C2COH 1.00E+07 1.75 -1043. ! est sp3 C.H2OH+C2CO.=CH2O+C2COH 5.00E+06 1.75 -1043. ! est sp3 CH3O.+C2CO.=CH2O+C2COH 1.50E+07 1.75 -1043. ! est sp3 CCO.+C2CO.=CH3CHO+C2COH 1.50E+07 1.75 -1043. ! est sp3 C*CC.+C2CO.=C*C*C+C2COH 5.00E+06 1.75 -1043. CCC.+C2CO.=C*CC+C2COH 1.00E+07 1.75 -1043. CC.C+C2CO.=C*CC+C2COH 3.00E+07 1.75 -1043. CCCO.+C2CO.=CCCHO+C2COH 1.50E+07 1.75 -1043. ! est sp3 C2CO.+C2CO.=CC*OC+C2COH 1.50E+07 1.75 -1043. ! est sp3 ! !--------------------- HO2 abstractions --------------------------------- ! HO2+CH3CHO<=>H2O2+CH3C.*O 1.00E+12 0.00 11660. ! (HHC) estimated based on Tsang 1986 for HO2+CH2O divided by HO2+CH2O<=>H2O2+HCO 1.99E+12 0.00 11660. ! (HHC) estimated based on Tsang 1986 !USE HHC: CH3CHO + HO2 = CH3C.*O + H2O2 3.47E+01 3.40 8985 ! est sp2 !H2O2 + HO2 = HO2 + H2O2 6.93E+01 3.40 8320 ! self rxn !USE HHC: CH2O + HO2 = HCO + H2O2 6.93E+01 3.40 8985 !est sp2 CH3CHO+HO2=C.CHO+H2O2 5.94E+01 3.40 14141. ! prim. part. reson. CH3OH+HO2=C.H2OH+H2O2 7.34E+01 3.40 14611. ! prim. part. reson. C2H6+HO2<=>C2H5+H2O2 2.61E+02 3.37 15900. ! (HHC) Carstensen 2004 300-2500K !USE HHC: C2H6 + HO2 = C2H5 + H2O2 2.08E+02 3.40 15640 !Ref: HHC (CBS-QB3) CH3OH+HO2=CH3O.+H2O2 3.47E+01 3.40 17416. ! est sp3 H2+HO2=H+H2O2 6.93E+01 3.40 17500. ! est sp3 CH4+HO2=CH3+H2O2 1.39E+02 3.40 17872. ! est sp3 C*C*O+HO2=C.*C*O+H2O2 1.21E+01 3.40 20355. ! est reson. C2H4+HO2=C2H3+H2O2 1.39E+02 3.40 21195. ! est sp2 !use reverse H2O + HO2 = OH + H2O2 6.93E+01 3.40 26608 !sp3 C2H2+HO2=C2H+H2O2 6.93E+01 3.40 34600. ! est sp3 CCOH+HO2=C.COH+H2O2 1.04E+02 3.40 15640. ! est sp3 CCOH+HO2=CC.OH+H2O2 3.78E+01 3.40 13429. ! sec. part. reson. CCOH+HO2=CCO.+H2O2 3.47E+01 3.40 17416. ! est sp3 COC+HO2=COC.+H2O2 1.47E+02 3.40 14611. ! prim. part. reson. C*COH+HO2=C.CHO+H2O2 4.32E+00 3.40 12143. ! sec. part. reson. !CCOOH + HO2 = CCOO. + H2O2 ! Use reverse CCOOH+HO2=C.COOH+H2O2 1.04E+02 3.40 17086. ! est sp3 CCOOH+HO2=CH3CHO+OH+H2O2 4.74E+01 3.40 13361. ! sec. part. reson. YCCO+HO2=CYC.CO+H2O2 1.39E+02 3.40 13180. ! est sp3 CH3OOH+HO2=CH2O+OH+H2O2 8.67E+01 3.40 15058. ! prim. part. reson. !CH3OOH + HO2 = CH3OO. + H2O2 ! Use reverse CHOCHO+HO2=CO+HCO+H2O2 6.93E+01 3.40 7121. ! est sp2 HC*OCOOH+HO2=C*C*O+HO2+H2O2 3.47E+01 3.40 9062. ! est sp2 HC*OCOOH+HO2=CHOCHO+OH+H2O2 3.84E+01 3.40 13077. ! sec. part. reson. HC*OCOOH+HO2=HC*OCOO.+H2O2 3.47E+01 3.40 7500. !sp2 ref H2O2 ! C2H5+HO2=C2H4+H2O2 1.04E+02 3.40 -2027. ! est sp2 !CH3 + HO2 = CH2 + H2O2 1.04E+02 3.40 20343 ! est sp2 HCO+HO2=CO+H2O2 3.47E+01 3.40 -2027. ! est sp3 C.H2OH+HO2=CH2O+H2O2 3.47E+01 3.40 -2027. ! est sp2 CH3O.+HO2=CH2O+H2O2 1.04E+02 3.40 -2027. ! est sp2 C2H3+HO2=C2H2+H2O2 6.93E+01 3.40 -2027. ! est sp2 ! C*CC+HO2=C*CC.+H2O2 1.81E+01 3.40 12753. C*C*C+HO2=C#CC.+H2O2 2.41E+01 3.40 13660. C#CC+HO2=C#CC.+H2O2 1.81E+01 3.40 14002. CC*OC+HO2=CC*OC.+H2O2 1.19E+02 3.40 14141. CCC+HO2=CC.C+H2O2 6.93E+01 3.40 14050. CCC+HO2=CCC.+H2O2 2.08E+02 3.40 15640. C*CC+HO2=C*C.C+H2O2 3.47E+01 3.40 19985. C*CC+HO2=C.*CC+H2O2 6.93E+01 3.40 21195. C*CCHO+HO2=C*CC.*O+H2O2 3.47E+01 3.40 8332. CCCHO+HO2=CCC.*O+H2O2 3.47E+01 3.40 8985. CCCHO+HO2=CC.CHO+H2O2 2.85E+01 3.40 13137. CCCHO+HO2=C.CCHO+H2O2 1.04E+02 3.40 15640. !CCCOOH + HO2 = CCCOO. + H2O2 !Use rev CCCOOH+HO2=C.CCOOH+H2O2 1.04E+02 3.40 15640. CCCOOH+HO2=CC.COOH+H2O2 6.93E+01 3.40 15370. CCCOOH+HO2=CCCHO+OH+H2O2 6.06E+01 3.40 13777. !C2COOH + HO2 = C2COO. + H2O2 !Use rev C2COOH+HO2=C2.COOH+H2O2 2.08E+02 3.40 16840. C2COOH+HO2=CC*OC+OH+H2O2 2.59E+01 3.40 13497. YCCCO+HO2=YCC.CO+H2O2 6.93E+01 3.40 11782. YCCCO+HO2=YC.CCO+H2O2 1.39E+02 3.40 10912. CYCOC+HO2=C.YCOC+H2O2 1.04E+02 3.40 16018. CYCOC+HO2=CYCOC.+H2O2 6.93E+01 3.40 13558. QCYCOC+HO2=JQCYCOC+H2O2 3.47E+01 3.40 7500. QCYCOC+HO2=QCYCOCJ+H2O2 6.93E+01 3.40 13180. ! C*CC.+HO2=C*C*C+H2O2 3.47E+01 3.40 -2027. CCC.+HO2=C*CC+H2O2 6.93E+01 3.40 -2027. CC.C+HO2=C*CC+H2O2 2.08E+02 3.40 -2027. ! !--------------------- CH3OO. abstractions --------------------------------- CH3CHO+CH3OO.<=>CH3C.*O+CH3OOH 1.00E+12 0.00 11660. ! (HHC) based on Tsang 1986 for CH2O (divided b !USE HHC: CH3CHO + CH3OO. = CH3C.*O + CH3OOH 2.75E+00 3.65 10175 ! est sp2 H2O2+CH3OO.=HO2+CH3OOH 5.50E+00 3.65 9510. !est sp2 CH3OO.+CH2O<=>CH3OOH+HCO 1.99E+12 0.00 11660. ! (HHC) Tsang 1986 !USE HHC: CH2O + CH3OO. = HCO + CH3OOH 5.50E+00 3.65 10175 !est sp2 CH3CHO+CH3OO.=C.CHO+CH3OOH 4.34E+00 3.65 14203. ! prim. part. reson. CH3OH+CH3OO.=C.H2OH+CH3OOH 5.57E+00 3.65 15026. ! prim. part. reson. C2H6+CH3OO.<=>C2H5+CH3OOH 1.94E+01 3.64 17100. ! (HHC) Carstensen 2004 300-2500K !USE HHC: C2H6 + CH3OO. = C2H5 + CH3OOH 1.65E+01 3.65 16830 !Ref: HHC (CBS-QB3) CH3OH+CH3OO.=CH3O.+CH3OOH 2.75E+00 3.65 18606. ! est sp3 H2+CH3OO.=H+CH3OOH 5.50E+00 3.65 18690. ! est sp3 CH4+CH3OO.=CH3+CH3OOH 1.10E+01 3.65 19062. ! est sp3 C*C*O+CH3OO.=C.*C*O+CH3OOH 4.83E-01 3.65 21545. ! est reson. C2H4+CH3OO.=C2H3+CH3OOH 1.10E+01 3.65 22385. ! est sp2 !USE HHC: H2O + CH3OO. = OH + CH3OOH 5.50E+00 3.65 27798 ! est sp3 C2H2+CH3OO.=C2H+CH3OOH 5.50E+00 3.65 35790. ! est sp3 CCOH+CH3OO.=C.COH+CH3OOH 8.25E+00 3.65 16830. ! est sp3 CCOH+CH3OO.=CC.OH+CH3OOH 2.74E+00 3.65 14619. ! sec. part. reson. CCOH+CH3OO.=CCO.+CH3OOH 2.75E+00 3.65 18606. ! est sp3 COC+CH3OO.=COC.+CH3OOH 1.11E+01 3.65 15026. ! prim. part. reson. C*COH+CH3OO.=C.CHO+CH3OOH 9.13E-02 3.65 13333. ! sec. part. reson. !rev CCOOH + CH3OO. = CCOO. + CH3OOH 86.0 1 2.75E+00 3.65 8520 !sp2 ref H2O2 CCOOH+CH3OO.=C.COOH+CH3OOH 8.25E+00 3.65 18276. ! est sp3 CCOOH+CH3OO.=CH3CHO+OH+CH3OOH 3.58E+00 3.65 14551. ! sec. part. reson. YCCO+CH3OO.<=>CYC.CO+CH3OOH 2.97E+11 0.00 20291. ! (HHC) estimated based on ab initio / TST resul !USE HHC: YCCO + CH3OO. = CYC.CO + CH3OOH 1.10E+01 3.65 14370 ! est sp3 CH3OOH+CH3OO.=CH2O+OH+CH3OOH 6.73E+00 3.65 15811. ! prim. part. reson. !CH3OOH+CH3OO.=CH3OO.+CH3OOH 2.75E+00 3.65 8690. !sp2 ref H2O2 -Self Rxn CHOCHO+CH3OO.=CO+HCO+CH3OOH 5.50E+00 3.65 8311. ! est sp2 HC*OCOOH+CH3OO.=C*C*O+HO2+CH3OOH 2.75E+00 3.65 10252. ! est sp2 HC*OCOOH+CH3OO.=CHOCHO+OH+CH3OOH 2.79E+00 3.65 14267. ! sec. part. reson. HC*OCOOH+CH3OO.=HC*OCOO.+CH3OOH 2.75E+00 3.65 8690. !sp2 ref H2O2 ! C2H5+CH3OO.=C2H4+CH3OOH 8.25E+00 3.65 -2176. ! est sp2 CH3+CH3OO.=CH2+CH3OOH 8.25E+00 3.65 21533. ! est sp2 C.H2OH+CH3OO.=CH2O+CH3OOH 2.75E+00 3.65 -2176. ! est sp2 CH3O.+CH3OO.=CH2O+CH3OOH 8.25E+00 3.65 -2176. ! est sp2 C2H3+CH3OO.=C2H2+CH3OOH 5.50E+00 3.65 -2176. ! est sp2 HCO+CH3OO.=CO+CH3OOH 2.75E+00 3.65 -2176. ! est sp3 ! C*CC+CH3OO.=C*CC.+CH3OOH 7.25E-01 3.65 11772. C*C*C+CH3OO.=C#CC.+CH3OOH 9.66E-01 3.65 14850. C#CC+CH3OO.=C#CC.+CH3OOH 7.25E-01 3.65 15192. CC*OC+CH3OO.=CC*OC.+CH3OOH 8.68E+00 3.65 14203. CCC+CH3OO.=CC.C+CH3OOH 5.50E+00 3.65 15240. CCC+CH3OO.=CCC.+CH3OOH 1.65E+01 3.65 16830. C*CC+CH3OO.=C*C.C+CH3OOH 2.75E+00 3.65 21175. C*CC+CH3OO.=C.*CC+CH3OOH 5.50E+00 3.65 22385. C*CCHO+CH3OO.=C*CC.*O+CH3OOH 2.75E+00 3.65 9522. CCCHO+CH3OO.=CCC.*O+CH3OOH 2.75E+00 3.65 10175. CCCHO+CH3OO.=CC.CHO+CH3OOH 1.92E+00 3.65 14327. CCCHO+CH3OO.=C.CCHO+CH3OOH 8.25E+00 3.65 16830. CCCOOH+CH3OO.=CCCOO.+CH3OOH 2.75E+00 3.65 8690. CCCOOH+CH3OO.=C.CCOOH+CH3OOH 8.25E+00 3.65 16830. CCCOOH+CH3OO.=CC.COOH+CH3OOH 5.50E+00 3.65 16560. ! Product CCC.OOH dissociates to CCCHO+OH CCCOOH+CH3OO.=CCCHO+OH+CH3OOH 4.74E+00 3.65 14967. C2COOH+CH3OO.=C2COO.+CH3OOH 2.75E+00 3.65 8690. C2COOH+CH3OO.=C2.COOH+CH3OOH 1.65E+01 3.65 18030. ! Product C2C.OOH dissociates to CC*OC+OH C2COOH+CH3OO.=CC*OC+OH+CH3OOH 1.98E+00 3.65 14687. YCCCO+CH3OO.=YCC.CO+CH3OOH 5.50E+00 3.65 12972. YCCCO+CH3OO.=YC.CCO+CH3OOH 1.10E+01 3.65 12102. CYCOC+CH3OO.=C.YCOC+CH3OOH 8.25E+00 3.65 17208. CYCOC+CH3OO.=CYCOC.+CH3OOH 5.50E+00 3.65 14748. QCYCOC+CH3OO.=JQCYCOC+CH3OOH 2.75E+00 3.65 8690. QCYCOC+CH3OO.=QCYCOCJ+CH3OOH 5.50E+00 3.65 14370. ! C*CC.+CH3OO.=C*C*C+CH3OOH 2.75E+00 3.65 -2176. CCC.+CH3OO.=C*CC+CH3OOH 5.50E+00 3.65 -2176. CC.C+CH3OO.=C*CC+CH3OOH 1.65E+01 3.65 -2176. ! !--------------------- CCOO. abstractions --------------------------------- CCOO.+CH3CHO<=>CCOOH+CH3C.*O 1.00E+12 0.00 11660. ! (HHC) estimated based on Tsang 1986 for CH !USE HHC: CH3CHO + CCOO. = CH3C.*O + CCOOH 1.18E+00 3.78 10275 ! est sp2 H2O2+CCOO.=HO2+CCOOH 2.37E+00 3.78 9610. !est sp2 CCOO.+CH2O<=>CCOOH+HCO 1.99E+12 0.00 11660. ! (HHC) estimated based on Tsang 1986 for CH3OO.+ !USE HHC: CH2O + CCOO. = HCO + CCOOH 2.37E+00 3.78 10275 !est sp2 CH3CHO+CCOO.=C.CHO+CCOOH 1.84E+00 3.78 14153. ! prim. part. reson. CH3OH+CCOO.=C.H2OH+CCOOH 2.38E+00 3.78 15024. ! prim. part. reson. C2H6+CCOO.<=>C2H5+CCOOH 8.60E+00 3.76 17200. ! (HHC) Carstensen 2004 300-2500K !USE HHC: C2H6 + CCOO. = C2H5 + CCOOH 7.10E+00 3.78 16930 !Ref: HHC (CBS-QB3) CH3OH+CCOO.=CH3O.+CCOOH 1.18E+00 3.78 18706. ! est sp3 H2+CCOO.=H+CCOOH 2.37E+00 3.78 18790. ! est sp3 CH4+CCOO.=CH3+CCOOH 4.73E+00 3.78 19162. ! est sp3 C*C*O+CCOO.=C.*C*O+CCOOH 1.74E-01 3.78 21645. ! est reson. C2H4+CCOO.=C2H3+CCOOH 4.73E+00 3.78 22485. ! est sp2 !USE HHC: H2O + CCOO. = OH + CCOOH 2.37E+00 3.78 27898 ! est sp3 C2H2+CCOO.=C2H+CCOOH 2.37E+00 3.78 35890. ! est sp3 CCOH+CCOO.=C.COH+CCOOH 3.55E+00 3.78 16930. ! est sp3 CCOH+CCOO.=CC.OH+CCOOH 1.16E+00 3.78 14719. ! sec. part. reson. CCOH+CCOO.=CCO.+CCOOH 1.18E+00 3.78 18706. ! est sp3 COC+CCOO.=COC.+CCOOH 4.75E+00 3.78 15024. ! prim. part. reson. C*COH+CCOO.=C.CHO+CCOOH 2.13E-02 3.78 13433. ! sec. part. reson. !CCOOH+CCOO.=CCOO.+CCOOH 1.18E+00 3.78 8620. !sp2 ref H2O2 - Self Rxn CCOOH+CCOO.=C.COOH+CCOOH 3.55E+00 3.78 18376. ! est sp3 CCOOH+CCOO.=CH3CHO+OH+CCOOH 1.53E+00 3.78 14651. ! sec. part. reson. CCOO.+YCCO<=>CCOOH+CYC.CO 2.97E+11 0.00 20291. ! (HHC) estimated based on ab initio / TST results f !USE HHC: YCCO + CCOO. = CYC.CO + CCOOH 4.73E+00 3.78 14470 ! est sp3 CH3OOH+CCOO.=CH2O+OH+CCOOH 2.89E+00 3.78 15853. ! prim. part. reson. !rev CH3OOH + CCOO. = CH3OO. + CCOOH 86.3 1 1.18E+00 3.78 8790 !sp2 ref H2O2 CHOCHO+CCOO.=CO+HCO+CCOOH 2.37E+00 3.78 8411. ! est sp2 HC*OCOOH+CCOO.=C*C*O+HO2+CCOOH 1.18E+00 3.78 10352. ! est sp2 HC*OCOOH+CCOO.=CHOCHO+OH+CCOOH 1.18E+00 3.78 14367. ! sec. part. reson. HC*OCOOH+CCOO.=HC*OCOO.+CCOOH 1.18E+00 3.78 8790. !sp2 ref H2O2 ! C2H5+CCOO.<=>C2H4+CCOOH 1.00E+12 0.00 0. ! (HHC) estimated HHC !USE HHC: C2H5 + CCOO. = C2H4 + CCOOH 3.55E+00 3.78 -2253 ! est sp2 CH3+CCOO.=CH2+CCOOH 3.55E+00 3.78 21633. ! est sp2 C.H2OH+CCOO.=CH2O+CCOOH 1.18E+00 3.78 -2253. ! est sp2 CH3O.+CCOO.=CH2O+CCOOH 3.55E+00 3.78 -2253. ! est sp2 C2H3+CCOO.=C2H2+CCOOH 2.37E+00 3.78 -2253. ! est sp2 HCO+CCOO.=CO+CCOOH 1.18E+00 3.78 -2253. ! est sp3 ! C*CC+CCOO.=C*CC.+CCOOH 2.61E-01 3.78 11584. C*C*C+CCOO.=C#CC.+CCOOH 3.48E-01 3.78 14950. C#CC+CCOO.=C#CC.+CCOOH 2.61E-01 3.78 15292. CC*OC+CCOO.=CC*OC.+CCOOH 3.68E+00 3.78 14153. CCC+CCOO.=CC.C+CCOOH 2.37E+00 3.78 15340. CCC+CCOO.=CCC.+CCOOH 7.10E+00 3.78 16930. C*CC+CCOO.=C*C.C+CCOOH 1.18E+00 3.78 21275. C*CC+CCOO.=C.*CC+CCOOH 2.37E+00 3.78 22485. C*CCHO+CCOO.=C*CC.*O+CCOOH 1.18E+00 3.78 9622. CCCHO+CCOO.=CCC.*O+CCOOH 1.18E+00 3.78 10275. CCCHO+CCOO.=CC.CHO+CCOOH 8.03E-01 3.78 14427. CCCHO+CCOO.=C.CCHO+CCOOH 3.55E+00 3.78 16930. CCCOOH+CCOO.=CCCOO.+CCOOH 1.18E+00 3.78 8790. CCCOOH+CCOO.=C.CCOOH+CCOOH 3.55E+00 3.78 16930. CCCOOH+CCOO.=CC.COOH+CCOOH 2.37E+00 3.78 16660. CCCOOH+CCOO.=CCCHO+OH+CCOOH 2.03E+00 3.78 15067. C2COOH+CCOO.=C2COO.+CCOOH 1.18E+00 3.78 8790. C2COOH+CCOO.=C2.COOH+CCOOH 7.10E+00 3.78 18130. C2COOH+CCOO.=CC*OC+OH+CCOOH 8.46E-01 3.78 14787. YCCCO+CCOO.=YCC.CO+CCOOH 2.37E+00 3.78 13072. YCCCO+CCOO.=YC.CCO+CCOOH 4.73E+00 3.78 12202. CYCOC+CCOO.=C.YCOC+CCOOH 3.55E+00 3.78 17308. CYCOC+CCOO.=CYCOC.+CCOOH 2.37E+00 3.78 14848. QCYCOC+CCOO.=JQCYCOC+CCOOH 1.18E+00 3.78 8790. QCYCOC+CCOO.=QCYCOCJ+CCOOH 2.37E+00 3.78 14470. ! C*CC.+CCOO.=C*C*C+CCOOH 1.18E+00 3.78 -2253. CCC.+CCOO.=C*CC+CCOOH 2.37E+00 3.78 -2253. CC.C+CCOO.=C*CC+CCOOH 7.10E+00 3.78 -2253. ! !----------------------- CCCOO. ABSTR -------------------- ! CH3CHO+CCCOO.=CH3C.*O+CCCOOH 1.18E+00 3.78 10275. ! est sp2 H2O2+CCCOO.=HO2+CCCOOH 2.37E+00 3.78 9610. !est sp2 CH2O+CCCOO.=HCO+CCCOOH 2.37E+00 3.78 10275. !est sp2 CH3CHO+CCCOO.=C.CHO+CCCOOH 1.84E+00 3.78 14153. ! prim. part. reson. CH3OH+CCCOO.=C.H2OH+CCCOOH 2.38E+00 3.78 15024. ! prim. part. reson. C2H6+CCCOO.=C2H5+CCCOOH 7.10E+00 3.78 16930. !Ref: HHC (CBS-QB3) CH3OH+CCCOO.=CH3O.+CCCOOH 1.18E+00 3.78 18706. ! est sp3 H2+CCCOO.=H+CCCOOH 2.37E+00 3.78 18790. ! est sp3 CH4+CCCOO.=CH3+CCCOOH 4.73E+00 3.78 19162. ! est sp3 C*C*O+CCCOO.=C.*C*O+CCCOOH 1.74E-01 3.78 21645. ! est reson. C2H4+CCCOO.=C2H3+CCCOOH 4.73E+00 3.78 22485. ! est sp2 H2O+CCCOO.=OH+CCCOOH 2.37E+00 3.78 27898. ! est sp3 C2H2+CCCOO.=C2H+CCCOOH 2.37E+00 3.78 35890. ! est sp3 CCOH+CCCOO.=C.COH+CCCOOH 3.55E+00 3.78 16930. ! est sp3 CCOH+CCCOO.=CC.OH+CCCOOH 1.16E+00 3.78 14719. ! sec. part. reson. CCOH+CCCOO.=CCO.+CCCOOH 1.18E+00 3.78 18706. ! est sp3 COC+CCCOO.=COC.+CCCOOH 4.75E+00 3.78 15024. ! prim. part. reson. C*COH+CCCOO.=C.CHO+CCCOOH 2.13E-02 3.78 13433. ! sec. part. reson. !CCOOH + CCCOO. = CCOO. + CCCOOH 1.18E+00 3.78 8620 !sp2 ref H2O2 - Self Rxn CCOOH+CCCOO.=C.COOH+CCCOOH 3.55E+00 3.78 18376. ! est sp3 CCOOH+CCCOO.=CH3CHO+OH+CCCOOH 1.53E+00 3.78 14651. ! sec. part. reson. YCCO+CCCOO.=CYC.CO+CCCOOH 4.73E+00 3.78 14470. ! est sp3 CH3OOH+CCCOO.=CH2O+OH+CCCOOH 2.89E+00 3.78 15853. ! prim. part. reson. CHOCHO+CCCOO.=CO+HCO+CCCOOH 2.37E+00 3.78 8411. ! est sp2 HC*OCOOH+CCCOO.=C*C*O+HO2+CCCOOH 1.18E+00 3.78 10352. ! est sp2 HC*OCOOH+CCCOO.=CHOCHO+OH+CCCOOH 1.18E+00 3.78 14367. ! sec. part. reson. HC*OCOOH+CCCOO.=HC*OCOO.+CCCOOH 1.18E+00 3.78 8790. !sp2 ref H2O2 ! C2H5+CCCOO.=C2H4+CCCOOH 3.55E+00 3.78 -2253. ! est sp2 CH3+CCCOO.=CH2+CCCOOH 3.55E+00 3.78 21633. ! est sp2 C.H2OH+CCCOO.=CH2O+CCCOOH 1.18E+00 3.78 -2253. ! est sp2 CH3O.+CCCOO.=CH2O+CCCOOH 3.55E+00 3.78 -2253. ! est sp2 C2H3+CCCOO.=C2H2+CCCOOH 2.37E+00 3.78 -2253. ! est sp2 HCO+CCCOO.=CO+CCCOOH 1.18E+00 3.78 -2253. ! est sp3 ! C*CC+CCCOO.=C*CC.+CCCOOH 2.61E-01 3.78 11584. C*C*C+CCCOO.=C#CC.+CCCOOH 3.48E-01 3.78 14950. C#CC+CCCOO.=C#CC.+CCCOOH 2.61E-01 3.78 15292. CC*OC+CCCOO.=CC*OC.+CCCOOH 3.68E+00 3.78 14153. CCC+CCCOO.=CC.C+CCCOOH 2.37E+00 3.78 15340. CCC+CCCOO.=CCC.+CCCOOH 7.10E+00 3.78 16930. C*CC+CCCOO.=C*C.C+CCCOOH 1.18E+00 3.78 21275. C*CC+CCCOO.=C.*CC+CCCOOH 2.37E+00 3.78 22485. C*CCHO+CCCOO.=C*CC.*O+CCCOOH 1.18E+00 3.78 9622. CCCHO+CCCOO.=CCC.*O+CCCOOH 1.18E+00 3.78 10275. CCCHO+CCCOO.=CC.CHO+CCCOOH 8.03E-01 3.78 14427. CCCHO+CCCOO.=C.CCHO+CCCOOH 3.55E+00 3.78 16930. !CCCOOH + CCCOO. = CCCOO. + CCCOOH 1.18E+00 3.78 8790 CCCOOH+CCCOO.=C.CCOOH+CCCOOH 3.55E+00 3.78 16930. CCCOOH+CCCOO.=CC.COOH+CCCOOH 2.37E+00 3.78 16660. CCCOOH+CCCOO.=CCCHO+OH+CCCOOH 2.03E+00 3.78 15067. C2COOH+CCCOO.=C2COO.+CCCOOH 1.18E+00 3.78 8790. C2COOH+CCCOO.=C2.COOH+CCCOOH 7.10E+00 3.78 18130. C2COOH+CCCOO.=CC*OC+OH+CCCOOH 8.46E-01 3.78 14787. YCCCO+CCCOO.=YCC.CO+CCCOOH 2.37E+00 3.78 13072. YCCCO+CCCOO.=YC.CCO+CCCOOH 4.73E+00 3.78 12202. CYCOC+CCCOO.=C.YCOC+CCCOOH 3.55E+00 3.78 17308. CYCOC+CCCOO.=CYCOC.+CCCOOH 2.37E+00 3.78 14848. QCYCOC+CCCOO.=JQCYCOC+CCCOOH 1.18E+00 3.78 8790. QCYCOC+CCCOO.=QCYCOCJ+CCCOOH 2.37E+00 3.78 14470. ! C*CC.+CCCOO.=C*C*C+CCCOOH 1.18E+00 3.78 -2253. CCC.+CCCOO.=C*CC+CCCOOH 2.37E+00 3.78 -2253. CC.C+CCCOO.=C*CC+CCCOOH 7.10E+00 3.78 -2253. ! !----------------------- C2COO. ABSTR -------------------- ! CH3CHO+C2COO.=CH3C.*O+C2COOH 1.18E+00 3.78 10275. ! est sp2 H2O2+C2COO.=HO2+C2COOH 2.37E+00 3.78 9610. !est sp2 CH2O+C2COO.=HCO+C2COOH 2.37E+00 3.78 10275. !est sp2 CH3CHO+C2COO.=C.CHO+C2COOH 1.84E+00 3.78 14153. ! prim. part. reson. CH3OH+C2COO.=C.H2OH+C2COOH 2.38E+00 3.78 15024. ! prim. part. reson. C2H6+C2COO.=C2H5+C2COOH 7.10E+00 3.78 16930. !Ref: HHC (CBS-QB3) CH3OH+C2COO.=CH3O.+C2COOH 1.18E+00 3.78 18706. ! est sp3 H2+C2COO.=H+C2COOH 2.37E+00 3.78 18790. ! est sp3 CH4+C2COO.=CH3+C2COOH 4.73E+00 3.78 19162. ! est sp3 C*C*O+C2COO.=C.*C*O+C2COOH 1.74E-01 3.78 21645. ! est reson. C2H4+C2COO.=C2H3+C2COOH 4.73E+00 3.78 22485. ! est sp2 H2O+C2COO.=OH+C2COOH 2.37E+00 3.78 27898. ! est sp3 C2H2+C2COO.=C2H+C2COOH 2.37E+00 3.78 35890. ! est sp3 CCOH+C2COO.=C.COH+C2COOH 3.55E+00 3.78 16930. ! est sp3 CCOH+C2COO.=CC.OH+C2COOH 1.16E+00 3.78 14719. ! sec. part. reson. CCOH+C2COO.=CCO.+C2COOH 1.18E+00 3.78 18706. ! est sp3 COC+C2COO.=COC.+C2COOH 4.75E+00 3.78 15024. ! prim. part. reson. C*COH+C2COO.=C.CHO+C2COOH 2.13E-02 3.78 13433. ! sec. part. reson. !CCOOH + C2COO. = CCOO. + C2COOH 1.18E+00 3.78 8620 !sp2 ref H2O2 - Self Rxn CCOOH+C2COO.=C.COOH+C2COOH 3.55E+00 3.78 18376. ! est sp3 CCOOH+C2COO.=CH3CHO+OH+C2COOH 1.53E+00 3.78 14651. ! sec. part. reson. YCCO+C2COO.=CYC.CO+C2COOH 4.73E+00 3.78 14470. ! est sp3 CH3OOH+C2COO.=CH2O+OH+C2COOH 2.89E+00 3.78 15853. ! prim. part. reson. CHOCHO+C2COO.=CO+HCO+C2COOH 2.37E+00 3.78 8411. ! est sp2 HC*OCOOH+C2COO.=C*C*O+HO2+C2COOH 1.18E+00 3.78 10352. ! est sp2 HC*OCOOH+C2COO.=CHOCHO+OH+C2COOH 1.18E+00 3.78 14367. ! sec. part. reson. HC*OCOOH+C2COO.=HC*OCOO.+C2COOH 1.18E+00 3.78 8790. !sp2 ref H2O2 ! C2H5+C2COO.=C2H4+C2COOH 3.55E+00 3.78 -2253. ! est sp2 CH3+C2COO.=CH2+C2COOH 3.55E+00 3.78 21633. ! est sp2 C.H2OH+C2COO.=CH2O+C2COOH 1.18E+00 3.78 -2253. ! est sp2 CH3O.+C2COO.=CH2O+C2COOH 3.55E+00 3.78 -2253. ! est sp2 C2H3+C2COO.=C2H2+C2COOH 2.37E+00 3.78 -2253. ! est sp2 HCO+C2COO.=CO+C2COOH 1.18E+00 3.78 -2253. ! est sp3 ! C*CC+C2COO.=C*CC.+C2COOH 2.61E-01 3.78 11584. C*C*C+C2COO.=C#CC.+C2COOH 3.48E-01 3.78 14950. C#CC+C2COO.=C#CC.+C2COOH 2.61E-01 3.78 15292. CC*OC+C2COO.=CC*OC.+C2COOH 3.68E+00 3.78 14153. CCC+C2COO.=CC.C+C2COOH 2.37E+00 3.78 15340. CCC+C2COO.=CCC.+C2COOH 7.10E+00 3.78 16930. C*CC+C2COO.=C*C.C+C2COOH 1.18E+00 3.78 21275. C*CC+C2COO.=C.*CC+C2COOH 2.37E+00 3.78 22485. C*CCHO+C2COO.=C*CC.*O+C2COOH 1.18E+00 3.78 9622. CCCHO+C2COO.=CCC.*O+C2COOH 1.18E+00 3.78 10275. CCCHO+C2COO.=CC.CHO+C2COOH 8.03E-01 3.78 14427. CCCHO+C2COO.=C.CCHO+C2COOH 3.55E+00 3.78 16930. !CCCOOH + C2COO. = CCCOO. + C2COOH 1.18E+00 3.78 8790 CCCOOH+C2COO.=C.CCOOH+C2COOH 3.55E+00 3.78 16930. CCCOOH+C2COO.=CC.COOH+C2COOH 2.37E+00 3.78 16660. CCCOOH+C2COO.=CCCHO+OH+C2COOH 2.03E+00 3.78 15067. !C2COOH + C2COO. = C2COO. + C2COOH 1.18E+00 3.78 8790 C2COOH+C2COO.=C2.COOH+C2COOH 7.10E+00 3.78 18130. C2COOH+C2COO.=CC*OC+OH+C2COOH 8.46E-01 3.78 14787. YCCCO+C2COO.=YCC.CO+C2COOH 2.37E+00 3.78 13072. YCCCO+C2COO.=YC.CCO+C2COOH 4.73E+00 3.78 12202. CYCOC+C2COO.=C.YCOC+C2COOH 3.55E+00 3.78 17308. CYCOC+C2COO.=CYCOC.+C2COOH 2.37E+00 3.78 14848. QCYCOC+C2COO.=JQCYCOC+C2COOH 1.18E+00 3.78 8790. QCYCOC+C2COO.=QCYCOCJ+C2COOH 2.37E+00 3.78 14470. ! C*CC.+C2COO.=C*C*C+C2COOH 1.18E+00 3.78 -2253. CCC.+C2COO.=C*CC+C2COOH 2.37E+00 3.78 -2253. CC.C+C2COO.=C*CC+C2COOH 7.10E+00 3.78 -2253. ! ! --------- Abstraction by CC(*O)OO. ------------ !SAME AS CCOO. C*CC+CC(*O)OO.=C*CC.+CC(*O)OOH 2.61E-01 3.78 11584. C*C*C+CC(*O)OO.=C#CC.+CC(*O)OOH 3.48E-01 3.78 14950. C#CC+CC(*O)OO.=C#CC.+CC(*O)OOH 2.61E-01 3.78 15292. CC*OC+CC(*O)OO.=CC*OC.+CC(*O)OOH 3.68E+00 3.78 14153. CCC+CC(*O)OO.=CC.C+CC(*O)OOH 2.37E+00 3.78 15340. CCC+CC(*O)OO.=CCC.+CC(*O)OOH 7.10E+00 3.78 16930. C*CC+CC(*O)OO.=C*C.C+CC(*O)OOH 1.18E+00 3.78 21275. C*CC+CC(*O)OO.=C.*CC+CC(*O)OOH 2.37E+00 3.78 22485. C*CCHO+CC(*O)OO.=C*CC.*O+CC(*O)OOH 1.18E+00 3.78 9622. CCCHO+CC(*O)OO.=CCC.*O+CC(*O)OOH 1.18E+00 3.78 10275. CCCHO+CC(*O)OO.=CC.CHO+CC(*O)OOH 8.03E-01 3.78 14427. CCCHO+CC(*O)OO.=C.CCHO+CC(*O)OOH 3.55E+00 3.78 16930. CCCOOH+CC(*O)OO.=CCCOO.+CC(*O)OOH 1.18E+00 3.78 8790. CCCOOH+CC(*O)OO.=C.CCOOH+CC(*O)OOH 3.55E+00 3.78 16930. CCCOOH+CC(*O)OO.=CC.COOH+CC(*O)OOH 2.37E+00 3.78 16660. CCCOOH+CC(*O)OO.=CCCHO+OH+CC(*O)OOH 2.03E+00 3.78 15067. C2COOH+CC(*O)OO.=C2COO.+CC(*O)OOH 1.18E+00 3.78 8790. C2COOH+CC(*O)OO.=C2.COOH+CC(*O)OOH 7.10E+00 3.78 18130. C2COOH+CC(*O)OO.=CC*OC+OH+CC(*O)OOH 8.46E-01 3.78 14787. YCCCO+CC(*O)OO.=YCC.CO+CC(*O)OOH 2.37E+00 3.78 13072. YCCCO+CC(*O)OO.=YC.CCO+CC(*O)OOH 4.73E+00 3.78 12202. CYCOC+CC(*O)OO.=C.YCOC+CC(*O)OOH 3.55E+00 3.78 17308. CYCOC+CC(*O)OO.=CYCOC.+CC(*O)OOH 2.37E+00 3.78 14848. QCYCOC+CC(*O)OO.=JQCYCOC+CC(*O)OOH 1.18E+00 3.78 8790. QCYCOC+CC(*O)OO.=QCYCOCJ+CC(*O)OOH 2.37E+00 3.78 14470. ! !------------- Abstraction BY JOCCOOJ - same rate as that BY CCOO. ----------------- ! ! Est rates are same as CCO.+XH =CCOH+X which are h-abstr in rev ! Product JOCCOOH written as CH2O+CH2O+OH ! No reactions for product COHCOO(=HOCCOO.) Hence abstration rxns are made irreversible JOCCOOJ+H2=>H+COHCOO 4.00E+07 1.57 9374. ! Mechinfofit ERR= 3.24% 300-3000K JOCCOOJ+OH=>O+COHCOO 1.26E+07 1.57 6641. ! Mechinfofit ERR= 3.18% 300-3000K JOCCOOJ+H2O=>OH+COHCOO 1.90E+06 1.97 17247. ! Mechinfofit ERR= 2.03% 300-3000K JOCCOOJ+H2O2=>HO2+COHCOO 1.95E+03 2.57 440. ! Mechinfofit ERR=11.60% 300-3000K JOCCOOJ+CH4=>CH3+COHCOO 2.23E+07 1.73 13912. ! Mechinfofit ERR= 2.94% 300-3000K JOCCOOJ+C2H6=>C2H5+COHCOO 1.11E+05 2.47 10953. ! Mechinfofit ERR= 8.74% 300-3000K JOCCOOJ+C2H4=>C2H3+COHCOO 6.92E+04 2.73 14455. ! Mechinfofit ERR= 5.49% 300-3000K JOCCOOJ+C2H2=>C2H+COHCOO 5.40E+06 2.04 26918. ! Mechinfofit ERR=12.49% 300-3000K JOCCOOJ+HO2=>O2+COHCOO 2.40E+12 0.03 468. ! Mechinfofit ERR= 1.53% 300-3000K JOCCOOJ+CH3OOH=>CH3OO.+COHCOO 1.40E+03 2.64 -555. ! Mechinfofit ERR=20.48% 300-3000K JOCCOOJ+CCOOH=>CCOO.+COHCOO 2.90E+02 2.64 1395. ! Mechinfofit ERR=24.02% 300-3000K ! !---------- ABSTRACTION BY C.CCOOH, CC.COOH, C2.COOH ------------ ! C.CCOOH+CH2O=CCCOOH+HCO 1.31E+04 2.51 6872. !same as CCC. C.CCOOH+CH3CHO=CCCOOH+CH3C.*O 6.55E+03 2.51 6872. C.CCOOH+CCCHO=CCCOOH+CCC.*O 2.37E+03 2.51 6872. C.CCOOH+CCCHO=CCCOOH+CC.CHO 6.75E+03 2.51 8685. ! C.CCOOH+OH=C*CCOOH+H2O 2.41E+06 2.00 -1192. C.CCOOH+HO2=C*CCOOH+H2O2 6.93E+01 3.40 -2027. C.CCOOH+HCO=CCCOOH+CO 1.20E+14 0.00 0. C.CCOOH+CH3=C*CCOOH+CH4 1.63E+06 1.87 -1113. C.CCOOH+C2H3=C*CCOOH+C2H4 6.42E+03 2.77 -1651. C.CCOOH+C2H5=C*CCOOH+C2H6 1.32E+04 2.51 -1502. C.CCOOH+C2H5=CCCOOH+C2H4 1.97E+04 2.51 -1502. C.CCOOH+CCC.=C*CCOOH+CCC 1.31E+04 2.51 -1502. C.CCOOH+CCC.=CCCOOH+C*CC 1.31E+04 2.51 -1502. C.CCOOH+CC.C=C*CCOOH+CCC 2.75E+02 2.90 -1729. C.CCOOH+CC.C=CCCOOH+C*CC 3.93E+04 2.51 -1502. C.CCOOH+C*CC.=CCCOOH+C*C*C 6.55E+03 2.51 -1502. ! ! CC.COOH+CH2O=CCCOOH+HCO 2.75E+02 2.90 7592. !same as CC.C CC.COOH+CH3CHO=CCCOOH+CH3C.*O 1.38E+02 2.90 7592. CC.COOH+CCCHO=CCCOOH+CCC.*O 4.98E+01 2.90 7592. CC.COOH+CCCHO=CCCOOH+CC.CHO 1.42E+02 2.90 9405. ! CC.COOH+OH=C*CCOOH+H2O 2.41E+06 2.00 -1192. CC.COOH+OH=CC*COOH+H2O 1.61E+06 2.00 -1192. !A factor adjusted for H degeneracy CC.COOH+HO2=C*CCOOH+H2O2 6.93E+01 3.40 -2027. CC.COOH+HO2=CC*COOH+H2O2 4.62E+01 3.40 -2027. CC.COOH+HCO=CCCOOH+CO 1.20E+14 0.00 0. CC.COOH+CH3=C*CCOOH+CH4 1.63E+06 1.87 -1113. CC.COOH+CH3=CC*COOH+CH4 1.08E+06 1.87 -1113. CC.COOH+C2H3=C*CCOOH+C2H4 6.42E+03 2.77 -1651. CC.COOH+C2H3=CC*COOH+C2H4 4.28E+03 2.77 -1651. CC.COOH+C2H5=C*CCOOH+C2H6 1.32E+04 2.51 -1502. CC.COOH+C2H5=CC*COOH+C2H6 8.80E+03 2.51 -1502. CC.COOH+C2H5=CCCOOH+C2H4 1.97E+04 2.51 -1502. CC.COOH+CCC.=C*CCOOH+CCC 1.31E+04 2.51 -1502. CC.COOH+CCC.=CC*COOH+CCC 8.80E+03 2.51 -1502. CC.COOH+CCC.=CCCOOH+C*CC 1.31E+04 2.51 -1502. CC.COOH+CC.C=C*CCOOH+CCC 2.75E+02 2.90 -1729. CC.COOH+CC.C=CC*COOH+CCC 1.83E+02 2.90 -1729. CC.COOH+CC.C=CCCOOH+C*CC 3.93E+04 2.51 -1502. CC.COOH+C*CC.=CCCOOH+C*C*C 6.55E+03 2.51 -1502. ! ! C2.COOH+CH2O=C2COOH+HCO 1.31E+04 2.51 6872. !same as CCC. C2.COOH+CH3CHO=C2COOH+CH3C.*O 6.55E+03 2.51 6872. C2.COOH+CCCHO=C2COOH+CCC.*O 2.37E+03 2.51 6872. C2.COOH+CCCHO=C2COOH+CC.CHO 6.75E+03 2.51 8685. ! C2.COOH+OH=CDCICQ+H2O 2.41E+06 2.00 -1192. C2.COOH+HO2=CDCICQ+H2O2 6.93E+01 3.40 -2027. C2.COOH+HCO=C2COOH+CO 1.20E+14 0.00 0. C2.COOH+CH3=CDCICQ+CH4 1.63E+06 1.87 -1113. C2.COOH+C2H3=CDCICQ+C2H4 6.42E+03 2.77 -1651. C2.COOH+C2H5=CDCICQ+C2H6 1.32E+04 2.51 -1502. C2.COOH+C2H5=C2COOH+C2H4 1.97E+04 2.51 -1502. C2.COOH+CCC.=CDCICQ+CCC 1.31E+04 2.51 -1502. C2.COOH+CCC.=C2COOH+C*CC 1.31E+04 2.51 -1502. C2.COOH+CC.C=CDCICQ+CCC 2.75E+02 2.90 -1729. C2.COOH+CC.C=C2COOH+C*CC 3.93E+04 2.51 -1502. C2.COOH+C*CC.=C2COOH+C*C*C 6.55E+03 2.51 -1502. ! !------------ HC.*CHO. Dissociation (product of C2H3+O2) ------------------- HC.*CHO. <=> C2H2+O 2.83E+21 -3.58 55854.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 6.8% HC.*CHO. <=> C.*C*O+H 7.09E+40 -8.95 42538.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 12.7% !----------- Other estimated reactions : Using H abstraction rules -------------- ! !--- H and O --- ! H+C.H2OH=CH2O+H2 2.40E+08 1.50 -894. ! h transfer est. !USE GRI: H+C.H2OH=CH2O+H2 6.0E+12 0.0 0.0 !TSA87 !USE GRI: H+CH3O.=CH2O+H2 1.81E+13 0.0 0.0 !TSA86 H+C2H3=C2H2+H2 1.21E+13 0.00 0. !BAU 92 H+C2H5=C2H4+H2 1.81E+12 0.00 0. ! TSA86 O+C.H2OH=CH2O+OH 4.22E+13 0.00 0. !TSA87 O+CH3O.=CH2O+OH 6.00E+12 0.00 0. !TSA86 C2H5+O=CH2O+CH3 1.61E+13 0.00 0. !TSA86 (BAU92 1.25e13) C2H5+O=CH3CHO+H 8.00E+13 0.00 0. !TSA86 !C2H3+O = C*C*O+H 9.64e+13 0.0 0.0 !TSA86 O+C2H3<=>H+C*C*O 3.00E+13 0.00 0. !HOYERMANN'88 CH3OO.+H=CH3O.+OH 9.64E+13 0.00 0. ! TSA86 ! H+CH3O.=CH2O+H2 7.20E+08 1.50 -894. ! h transfer est. ! H+C2H3=C2H2+H2 4.80E+08 1.50 -894. ! h transfer est. ! H+C2H5=C2H4+H2 7.20E+08 1.50 -894. ! h transfer est. ! O+C.H2OH=CH2O+OH 1.67E+08 1.50 -894. ! h transfer est. ! O+CH3O.=CH2O+OH 5.00E+08 1.50 -894. ! h transfer est. O+C2H3=C2H2+OH 3.33E+08 1.50 -894. ! h transfer est. O+C2H5=C2H4+OH 5.00E+08 1.50 -894. ! h transfer est. ! !---- OH ---- !OH + C.H2OH <=> H2O + CH2O 1.000E+14 0.0 0.0 ! estimated (HHC) !CVN thinks this rate is too high OH+C.H2OH=CH2O+H2O 2.40E+13 0.00 0. ! TSA87 OH+CH3O.=CH2O+H2O 1.80E+13 0.00 0. ! TSA86 OH+C2H3=C2H2+H2O 3.00E+13 0.00 0. ! TSA86 ! OH+C.H2OH=CH2O+H2O 1.20E+06 2.00 -1192. ! h transfer est. ! OH+CH3O.=CH2O+H2O 3.61E+06 2.00 -1192. ! h transfer est. ! OH+C2H3=C2H2+H2O 2.41E+06 2.00 -1192. ! h transfer est. !use TSA86 OH+C2H5=C2H4+H2O 3.61E+06 2.00 -1192. ! h transfer est. ! !----- CH3 and C2H5 --- use Est CH3+C2H5<=>CH4+C2H4 1.15E+12 0.00 0. ! (HHC) Baulch 1992 !C2H5+C.H2OH=CH2O+C2H6 2.41E+12 0.0 0.0 !TSA86 !C2H5+C.H2OH=CH3OH+C2H4 2.41E+12 0.0 0.0 !TSA86 !C2H5+C2H3=C2H4+C2H4 4.0E+12 0.0 0.0 !CVN Est !C2H5+C2H3=C2H6+C2H2 1.0E+12 0.0 0.0 !CVN Est !USE HHC: CH3+C2H5=CH4+C2H4 2.45E+06 1.87 -1113. ! h transfer est. CH3+C.H2OH=CH2O+CH4 8.15E+05 1.87 -1113. ! h transfer est. CH3+C2H3=CH4+C2H2 1.63E+06 1.87 -1113. ! h transfer est. C2H5+C.H2OH=CH2O+C2H6 6.60E+03 2.51 -1500. ! h transfer est. C2H5+C.H2OH=CH3OH+C2H4 1.98E+04 2.51 -1500. ! h transfer est. C2H5+C2H3=C2H4+C2H4 9.63E+03 2.77 -1650. ! h transfer est. C2H5+C2H3=C2H6+C2H2 1.32E+04 2.51 -1500. ! h transfer est. !use Slagle C2H5+C2H5=C2H4+C2H6 1.98E+04 2.51 -1500. ! h transfer est. ! C2H5+C2H5 <=> C2H4+C2H6 1.45E+12 0.0 0.0 ! (HHC) Baulch 1992 300K-1200K C2H5+C2H5=C2H4+C2H6 6.00E+13 -0.59 0. ! Slagle, Knyazev 2003 fit ! !------ CH3O. and CCO. ----- CH3+CH3O.=CH2O+CH4 2.41E+13 0.00 0. !TSA86 C2H5+CH3O.=CH2O+C2H6 2.41E+13 0.00 0. !TSA86 CH3+CCO.<=>CH4+CH3CHO 1.00E+13 0.00 0. ! (HHC) estimated HHC, no entries in NIST C2H5+CCO.<=>C2H6+CH3CHO 1.00E+13 0.00 0. ! (HHC) estimated HHC, no reliable entires in NIST !USE HHC: C2H5+CCO. = CH3CHO+C2H6 2.4E+13 0.0 0.0 !TSA86 !USE HHC: CH3+CCO. = CH3CHO+CH4 2.41E+13 0.0 0.0 !CVN Est ! CH3+CH3O.=CH2O+CH4 2.45E+06 1.87 -1113. ! h transfer est. ! C2H5+CH3O.=CH2O+C2H6 1.98E+04 2.51 -1500. ! h transfer est. ! C2H5+CCO.=CH3CHO+C2H6 1.98E+04 2.51 -1500. ! same as C2H5+CH3O. ! !------ HCO --- C2H3+HCO=C2H4+CO 9.00E+13 0.00 0. !86TSA C2H5+HCO=C2H6+CO 1.20E+14 0.00 0. !86TSA HCO+H=CO+H2 9.00E+13 0.00 0. !BAU92 HCO+O=CO+OH 3.00E+13 0.00 0. !BAU92 HCO+OH=CO+H2O 1.00E+14 0.00 0. !BAU92 HCO+CH3=CO+CH4 1.20E+14 0.00 0. !SAME AS C2H5 ! HCO+H=CO+H2 2.40E+08 1.50 -894. ! h transfer est. ! HCO+O=CO+OH 1.67E+08 1.50 -894. ! h transfer est. ! HCO+OH=CO+H2O 1.20E+06 2.00 -1192. ! h transfer est. ! HCO+CH3=CO+CH4 8.15E+05 1.87 -1113. ! h transfer est. ! !----- CH3C.*O -------- CH3C.*O+CH3=C*C*O+CH4 3.00E+12 0.00 0. !HAS90 - DECREASED BY 2 CH3C.*O+C2H5=C*C*O+C2H6 3.00E+12 0.00 0. !SAME AS CH3 CH3C.*O+H=CH3+HCO 2.00E+13 0.00 0. ! CVN est CH3C.*O+O=C*C*O+OH 3.80E+13 0.00 0. ! Total CH3C.*O+O is 1.9E+14 Bauch94 CH3C.*O+O=CH3+CO2 1.00E+13 0.00 0. ! TSA86 CH3C.*O+CH3C.*O=C*C*O+CH3CHO 1.50E+12 0.00 0. ! CVN est !CH3C.*O+CH3C.*O = C*C*O+CH3CHO 8.99E+12 0.0 0. ! Hasseinen'90 !use est: CH3CHO+CH3O.<=>CH3C.*O+CH3OH 3.44E+11 0.0 1240. !Devolder'98 286-493K for total rate ! !6/25/03 Updated from KAPPEL, Troe 2002 HO2+HO2=H2O2+O2 1.94E+11 0.00 -1408. DUPLICATE HO2+HO2=H2O2+O2 1.03E+14 0.00 11034. DUPLICATE !--------------------- CH3OH chemact & dissoc --------------------------------- ! CH3+OH <=> CH3OH 2.03E+41 -9.13 8092.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 15.1% CH3+OH <=> CH2S+H2O 1.77E+19 -1.83 3116.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E-01% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 12.9% !USE GRI !CH3 + OH (+M) <=> C.H2OH + H (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 1.0608E+01 -3.4132E-01 -1.9529E-01 -6.5801E-02/ ! CHEB/ 1.7358E+00 3.6960E-01 2.0080E-01 5.4117E-02 -9.3359E-02/ ! CHEB/ 1.3866E-02 1.9791E-02 2.2459E-02 -5.2615E-02 -3.0020E-02/ ! CHEB/ -1.5481E-02 -4.4237E-03 -2.1212E-02 -1.4263E-02 -1.0067E-02/ ! CHEB/ -4.6565E-03 -6.2403E-03 -3.0443E-03 -2.7578E-03 -2.0421E-03/ ! CHEB/ -1.2163E-03 -4.0517E-05 -1.3733E-04 -1.0469E-03/ !! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 7.6% !USE GRI !CH3 + OH (+M) <=> CH3O. + H (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 5.6629E+00 -1.3198E-01 -8.8914E-02 -4.7224E-02/ ! CHEB/ 3.8934E+00 1.5400E-01 1.0149E-01 5.0518E-02 -9.0006E-02/ ! CHEB/ -7.9459E-03 -2.1689E-03 3.4541E-03 -3.7498E-02 -1.2045E-02/ ! CHEB/ -8.5029E-03 -4.7667E-03 -1.3365E-02 -3.5242E-03 -2.9377E-03/ ! CHEB/ -2.3770E-03 -4.0054E-03 -1.4200E-04 -2.8882E-04 -4.5419E-04/ ! CHEB/ -9.9042E-04 2.0181E-04 1.0479E-04 1.5078E-05/ !! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.2% CH3OH <=> CH2S+H2O 1.04E+42 -8.34 99223.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.5% MaxAbsErr: 13.1% CH3OH <=> C.H2OH+H 4.57E+38 -7.68 103210.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 9.1% CH3OH <=> CH3O.+H 3.29E+32 -6.69 109045.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 8.2% ! !--------------------- CH3OOH chemact & dissoc --------------------------------- ! CH3+HO2<=>CH3O.+OH 1.99E+13 0.00 0. ! Tsang 1986; note Baulch 1992 recommends 1.81E+13 CH3+HO2<=>CH4+O2 3.61E+12 0.00 0. ! Tsang 1986; ! ! CH2OOH Immediately dissociates to CH2O+OH CH3OOH <=> CH3+HO2 7.05E+34 -7.36 73885.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+00% ! Collider = !N2 ! AvgAbsErr: 1.9% MaxAbsErr: 4.4% CH3OOH <=> CH3O.+OH 6.90E+52 -12.22 53688.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 11.2% ! !--------------------- CCOOH dissociation --------------------------------- ! C2H5+HO2<=>CCO.+OH 1.80E+13 0.00 0. ! ChemDis; used Baulch 1994 for CCOOH => CCO. + OH; an ! CCOOH <=> C2H5+HO2 1.23E+43 -9.62 76544.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 9.7% CCOOH <=> CCO.+OH 3.59E+70 -17.25 62368.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.2E+00% ! Collider = !N2 ! AvgAbsErr: 5.5% MaxAbsErr: 13.3% ! !----------------- CC(*O)OOH dissoc ----------------- (based on HHC input) ! ! CC(*O)O. immediately dissociate to products CH3+CO2 (exothermic) CH3C.*O+HO2 <=> CH3+CO2+OH 3.57E+11 0.01 -39.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E-02% ! Collider = !N2 ! AvgAbsErr: 1.1% MaxAbsErr: 5.2% CC(*O)OOH <=> CH3+CO2+OH 3.75E+69 -16.90 63489.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 12.1% ! !x CH3C.*O+HO2 <=> CH3+CO2+OH 3.01E+13 0.0 0.0 ! Tsang 1986 (total k used for this channel) !x see above HO2+CH3C.*O: problem: k was estimated to be much lower based on reasonable revere rate constant !HO2+CH3C.*O <=> CH3+CO2+OH 4.00E+11 0.0 0.0 ! estimated rate constant; krev reasonable ! !--------------------- CH3O. chemact & dissociation --------------------------------- ! CH3O. <=> CH2O+H 6.67E+31 -6.60 29982.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.1E-01% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 6.7% DUPLICATE CH3O. <=> CH3+O 6.43E+25 -6.30 92442.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = !N2 ! AvgAbsErr: 0.6% MaxAbsErr: 1.6% CH3O. <=> C.H2OH 6.25E+42 -10.56 40450.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 11.3% CH3O. <=> CH2O+H 3.20E+30 -6.47 39203.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 9.4% DUPLICATE C.H2OH <=> CH2O+H 7.08E+35 -7.70 46773.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 10.6% DUPLICATE C.H2OH <=> CH3+O 5.59E+27 -7.22 100230.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 0.9% MaxAbsErr: 3.4% C.H2OH <=> CH2O+H 2.90E+38 -8.21 47564.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.1% DUPLICATE ! !--------------------- CCO. chemact & dissociation --------------------------------- ! CCO. <=> CH2O+CH3 5.07E+36 -8.26 21124.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 13.1% CCO. <=> CH3CHO+H 5.16E+29 -6.25 21700.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 10.7% DUPLICATE CCO. <=> CC.OH 5.62E+51 -13.13 41948.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 13.4% CCO. <=> CH3CHO+H 4.90E+29 -5.93 38438.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 12.1% DUPLICATE CCO. <=> C.COH 5.44E+46 -12.32 40066.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.2% CCO. <=> C2H4+OH 2.77E+25 -4.97 35786.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 6.8% CCO. <=> C*COH+H 1.69E+19 -3.44 34427.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 6.6% CC.OH <=> CH2O+CH3 3.78E+51 -12.05 55333.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 14.0% CC.OH <=> CH3CHO+H 2.31E+50 -11.79 55246.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 14.1% DUPLICATE CC.OH <=> CH3CHO+H 7.85E+49 -11.34 51090.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 8.4% DUPLICATE CC.OH <=> C.COH 1.79E+63 -17.06 60637.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 14.4% CC.OH <=> C2H4+OH 9.37E+44 -10.58 57490.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 12.8% CC.OH <=> C*COH+H 3.53E+40 -9.57 56706.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 12.5% C.COH <=> CH2O+CH3 5.55E+41 -9.84 44991.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.1% C.COH <=> CH3CHO+H 3.01E+39 -9.26 44444.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.0% DUPLICATE C.COH <=> CH3CHO+H 6.35E+35 -8.19 48298.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 9.8% DUPLICATE C.COH <=> C2H4+OH 5.92E+51 -12.23 40729.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.4% C.COH <=> C*COH+H 9.58E+45 -10.88 42613.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.2% MaxAbsErr: 15.8% ! !--------------------------- CH3C.*O dissociation -------------------- ! ! CH3C.*O <=> CH3+CO 2.80E+13 0.0 17150.0 ! Baulch 1994 300K - 500K; use ChemDis !-- H.P rates from JWB-Lee paper ( H+Ketene ) IJCK 2002 !------------------ From Chemdis --------------------- C.CHO <=> C*C*O+H 1.07E+47 -10.46 56021.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2_high ! AvgAbsErr: 3.4% MaxAbsErr: 10.1% DUPLICATE C.CHO <=> C*C*O+H 3.28E+36 -8.37 53554.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2_high ! AvgAbsErr: 3.4% MaxAbsErr: 8.0% DUPLICATE C.CHO <=> CH3+CO 6.93E+43 -9.59 51515.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.2E+00% ! Collider = !N2_high ! AvgAbsErr: 2.6% MaxAbsErr: 6.9% CH3C.*O <=> C.CHO 5.07E+45 -11.85 57317.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2_high ! AvgAbsErr: 3.1% MaxAbsErr: 7.0% CH3C.*O <=> C*C*O+H 3.19E+29 -6.38 59596.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.3E+00% ! Collider = !N2_high ! AvgAbsErr: 3.2% MaxAbsErr: 9.4% DUPLICATE CH3C.*O <=> C*C*O+H 2.90E+17 -2.77 46551.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2_high ! AvgAbsErr: 1.2% MaxAbsErr: 3.2% DUPLICATE CH3C.*O <=> CH3+CO 6.03E+33 -7.30 21708.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2_high ! AvgAbsErr: 2.7% MaxAbsErr: 8.4% ! !---------- Dissociation of CYC.CO ------ (from the same CH3C.*O dissociation chemdis) --------- ! CYC.CO <=> C.CHO 8.19E+44 -10.94 21746.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2_high ! AvgAbsErr: 5.2% MaxAbsErr: 12.7% CYC.CO <=> C*C*O+H 1.36E+32 -6.61 26296.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2_high ! AvgAbsErr: 8.7% MaxAbsErr: 29.6% DUPLICATE CYC.CO <=> CH3C.*O 5.87E+35 -9.52 21310.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2_high ! AvgAbsErr: 4.5% MaxAbsErr: 13.1% CYC.CO <=> C*C*O+H 1.23E+16 -2.91 21039.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+00% ! Collider = !N2_high ! AvgAbsErr: 5.1% MaxAbsErr: 14.1% DUPLICATE CYC.CO <=> CH3+CO 1.71E+30 -6.22 21744.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2_high ! AvgAbsErr: 4.4% MaxAbsErr: 13.0% ! !-------------------------- CH3C.*O + O2 -------------------------------- ! !? CH3C.*O+O2 <=> CC(*O)OO. 1.36E+13 0.0 -17.0 ! based on ab initio endothermicity and estimated ! !-- H.P rates from JWB-Lee paper CH3C.O+O2 paper !--------------- From Chemdis --------------- CH3C.*O+O2 <=> CC(*O)OO. 6.84E+50 -12.45 11188.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2_high ! AvgAbsErr: 2.2% MaxAbsErr: 6.2% CH3C.*O+O2 <=> C*C*O+HO2 1.34E+17 -1.50 7850.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+00% ! Collider = !N2_high ! AvgAbsErr: 2.3% MaxAbsErr: 6.7% DUPLICATE CH3C.*O+O2 <=> C.C(*O)OOH 4.58E+40 -9.97 9849.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+00% ! Collider = !N2_high ! AvgAbsErr: 2.0% MaxAbsErr: 6.7% CH3C.*O+O2 <=> YCOC(*O)+OH 3.72E+32 -6.87 11055.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2_high ! AvgAbsErr: 1.9% MaxAbsErr: 6.0% CH3C.*O+O2 <=> C*C*O+HO2 1.10E+11 -0.53 9628.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+00% ! Collider = !N2_high ! AvgAbsErr: 2.5% MaxAbsErr: 7.1% DUPLICATE CH3C.*O+O2 <=> CH2+CO2+OH 9.49E+26 -4.48 9477.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2_high ! AvgAbsErr: 1.6% MaxAbsErr: 4.9% CC(*O)OO. <=> C*C*O+HO2 1.93E+44 -10.16 43291.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.7E+00% ! Collider = !N2_high ! AvgAbsErr: 2.6% MaxAbsErr: 7.7% DUPLICATE CC(*O)OO. <=> C.C(*O)OOH 4.86E+47 -11.33 37559.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2_high ! AvgAbsErr: 3.5% MaxAbsErr: 12.2% CC(*O)OO. <=> YCOC(*O)+OH 7.34E+58 -14.56 46982.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2_high ! AvgAbsErr: 3.6% MaxAbsErr: 10.5% CC(*O)OO. <=> C*C*O+HO2 2.74E+35 -8.36 44896.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.8E+00% ! Collider = !N2_high ! AvgAbsErr: 3.0% MaxAbsErr: 7.6% DUPLICATE CC(*O)OO. <=> CH2+CO2+OH 3.37E+57 -13.77 46771.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.4E+00% ! Collider = !N2_high ! AvgAbsErr: 1.9% MaxAbsErr: 7.0% C.C(*O)OOH <=> C*C*O+HO2 1.69E+33 -7.87 34491.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2_high ! AvgAbsErr: 2.0% MaxAbsErr: 6.4% DUPLICATE C.C(*O)OOH <=> YCOC(*O)+OH 3.54E+50 -12.51 30190.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+00% ! Collider = !N2_high ! AvgAbsErr: 2.3% MaxAbsErr: 6.5% C.C(*O)OOH <=> C*C*O+HO2 1.61E+18 -3.20 28724.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2_high ! AvgAbsErr: 2.8% MaxAbsErr: 7.2% DUPLICATE C.C(*O)OOH <=> CH2+CO2+OH 2.35E+37 -8.12 25940.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.0E+00% ! Collider = !N2_high ! AvgAbsErr: 2.6% MaxAbsErr: 7.3% ! !------------------ Vinoxy+O2--- C.CHO+O2 system----------------------------------------- ! !---H.P rates from JWB-Lee Formyl methyl + O2: J. Phys. Chem. A 2003, 107, 3778-3791 !----- From Chemdis -------------------- C.CHO+O2 <=> HC*OCOO. 1.38E+40 -9.11 9951.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+00% ! Collider = !N2_high ! AvgAbsErr: 3.9% MaxAbsErr: 11.7% C.CHO+O2 <=> C*C*O+HO2 1.28E+28 -4.76 14535.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2_high ! AvgAbsErr: 3.5% MaxAbsErr: 12.3% DUPLICATE C.CHO+O2 <=> C.*OCOOH 4.21E+20 -5.18 7445.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2_high ! AvgAbsErr: 3.4% MaxAbsErr: 10.7% C.CHO+O2 <=> C*C*O+HO2 1.40E+18 -3.76 14835.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2_high ! AvgAbsErr: 3.6% MaxAbsErr: 13.4% DUPLICATE C.CHO+O2 <=> CH2O+CO+OH 9.53E+27 -4.74 13673.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2_high ! AvgAbsErr: 3.3% MaxAbsErr: 10.1% HC*OCOO. <=> C*C*O+HO2 9.61E+26 -4.58 51601.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2_high ! AvgAbsErr: 6.5% MaxAbsErr: 15.7% DUPLICATE HC*OCOO. <=> C.*OCOOH 1.29E+22 -5.97 20005.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2_high ! AvgAbsErr: 2.2% MaxAbsErr: 6.8% HC*OCOO. <=> C*C*O+HO2 1.13E+29 -7.48 37446.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+00% ! Collider = !N2_high ! AvgAbsErr: 3.7% MaxAbsErr: 11.6% DUPLICATE HC*OCOO. <=> CH2O+CO+OH 3.21E+30 -5.94 27992.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2_high ! AvgAbsErr: 1.9% MaxAbsErr: 5.8% C.*OCOOH <=> C*C*O+HO2 6.53E+09 -1.63 45098.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+00% ! Collider = !N2_high ! AvgAbsErr: 6.0% MaxAbsErr: 15.5% DUPLICATE C.*OCOOH <=> C*C*O+HO2 1.09E+04 -0.19 17832.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+00% ! Collider = !N2_high ! AvgAbsErr: 1.1% MaxAbsErr: 1.8% DUPLICATE C.*OCOOH <=> CH2O+CO+OH 1.83E+10 -0.49 2083.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2_high ! AvgAbsErr: 1.4% MaxAbsErr: 4.0% ! !--------------------- CH3+O2 chemact & dissoc --------------------------------- ! !Updated based on Pilling 1997 !---isomer C.H2OOH directly goes to CH2O+OH CH3+O2 <=> CH3OO. 5.22E+44 -10.93 8197.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !low-N2 ! AvgAbsErr: 4.7% MaxAbsErr: 13.6% CH3+O2 <=> CH3O.+O 9.67E+38 -7.43 46295.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = !low-N2 ! AvgAbsErr: 20.7% MaxAbsErr: 64.1% !isomer channel CH3+O2 <=> CH2O+OH 1.71E+07 -0.11 13180.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E-01% ! Collider = !low-N2 ! AvgAbsErr: 2.0% MaxAbsErr: 7.2% DUPLICATE CH3+O2 <=> CH2O+OH 1.59E+13 -0.27 14689.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E-01% ! Collider = !low-N2 ! AvgAbsErr: 1.8% MaxAbsErr: 7.2% DUPLICATE CH3OO. <=> CH3O.+O 3.85E+32 -7.57 62645.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.3E+00% ! Collider = !low-N2 ! AvgAbsErr: 1.9% MaxAbsErr: 4.9% !isomer channel CH3OO. <=> CH2O+OH 4.37E+29 -8.36 47487.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+00% ! Collider = !low-N2 ! AvgAbsErr: 2.8% MaxAbsErr: 7.7% DUPLICATE CH3OO. <=> CH2O+OH 8.82E+35 -8.62 49128.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !low-N2 ! AvgAbsErr: 2.9% MaxAbsErr: 7.8% DUPLICATE !C.H2OOH (+M) <=> CH3O.+O (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 -1.2689E+01 2.4807E+00 -1.4319E-02 -8.9099E-03/ ! CHEB/ 1.3999E+01 3.0254E-02 2.2334E-02 1.3879E-02 -2.9981E-01/ ! CHEB/ -1.4078E-02 -1.0252E-02 -6.3570E-03 -8.9158E-02 3.2549E-03/ ! CHEB/ 2.2624E-03 1.4233E-03 -5.4621E-02 1.1230E-04 1.3670E-05/ ! CHEB/ -5.6196E-05 -4.1118E-02 -9.4120E-04 -1.9749E-04 -7.1349E-06/ ! CHEB/ -2.7168E-02 1.1908E-03 2.3512E-04 2.5162E-05/ !! Collider = !low-N2 ! AvgAbsErr: 2.6% MaxAbsErr: 5.8% !C.H2OOH (+M) <=> CH2O+OH (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 7.6466E+00 2.4991E+00 -6.8153E-04 -4.3118E-04/ ! CHEB/ -9.8542E-02 1.1005E-03 8.2921E-04 5.2245E-04 -6.4383E-02/ ! CHEB/ -2.9816E-04 -2.2482E-04 -1.3970E-04 -1.3410E-03 3.1941E-05/ ! CHEB/ 2.6148E-05 1.6105E-05 -2.3196E-03 1.0659E-05 1.1660E-06/ ! CHEB/ -2.4518E-06 -3.9889E-03 -3.5852E-05 -1.0232E-05 -7.2653E-07/ ! CHEB/ -2.8122E-03 6.1329E-05 2.0783E-05 5.2859E-06/ !! Collider = !low-N2 ! AvgAbsErr: 0.2% MaxAbsErr: 0.4% ! !------------------------ C2H5+O2 System ----------------------------------- ! ! From Hans ( His CCOO. , C.COOH, HO2 thermo used) ! --- extended T range --- C2H5+O2 <=> CCOO. 8.35E+58 -14.79 14502.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 9.0% C2H5+O2 <=> CH3CHO+OH 1.67E+11 -0.14 7405.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.4E-01% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 11.5% C2H5+O2 <=> C2H4+HO2 6.10E+22 -3.59 6356.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2 ! AvgAbsErr: 1.5% MaxAbsErr: 5.0% DUPLICATE C2H5+O2 <=> C.COOH 9.99E+34 -8.49 8468.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.7% C2H5+O2 <=> C2H4+HO2 7.33E+18 -2.63 8107.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 11.9% DUPLICATE C2H5+O2 <=> YCCO+OH 2.02E+19 -2.79 8153.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 11.7% CCOO. <=> CH3CHO+OH 2.56E+47 -11.70 48043.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 14.8% CCOO. <=> C2H4+HO2 1.39E+61 -15.36 47266.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 18.8% DUPLICATE CCOO. <=> C.COOH 7.03E+65 -17.70 49168.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 15.4% CCOO. <=> C2H4+HO2 3.00E+61 -15.90 51701.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 14.0% DUPLICATE CCOO. <=> YCCO+OH 2.01E+62 -16.16 51975.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.2E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 13.8% C.COOH <=> CH3CHO+OH 1.24E+18 -4.12 20751.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 6.9% MaxAbsErr: 23.6% C.COOH <=> C2H4+HO2 4.33E+38 -10.01 24830.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 11.5% DUPLICATE C.COOH <=> C2H4+HO2 3.93E+34 -7.53 19717.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 1.9% MaxAbsErr: 4.8% DUPLICATE C.COOH <=> YCCO+OH 5.06E+35 -7.88 19961.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 1.6% MaxAbsErr: 4.1% ! !---------- Chemact C2H4+HO2 using ethyl+O2 PES -------------------------- ! !C2H4+HO2 via C.COOH isomer well C2H4+HO2 <=> YCCO+OH 9.33E+19 -2.19 20648.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+00% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 7.2% ! !----------------------------------- C.COOH+O2 ---------------------------------------------- ! ! FROM JWB -CHAD'02 PAPER - N2 COLLIDER IN CHEMDIS C.COOH+O2 <=> HOOCCOO. 1.77E+70 -18.13 19317.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.6% C.COOH+O2 <=> HC*OCOOH+OH 1.96E+22 -3.10 15077.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.0% MaxAbsErr: 6.7% DUPLICATE C.COOH+O2 <=> HC*OCOOH+OH 7.39E+40 -8.52 18666.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 10.3% DUPLICATE C.COOH+O2 <=> C*COOH+HO2 2.61E+39 -7.95 18395.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 10.0% C.COOH+O2 <=> OH+JOCCOOJ 3.22E+27 -4.28 15100.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.4% HOOCCOO. <=> HC*OCOOH+OH 3.56E+55 -13.76 53861.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 8.5% DUPLICATE HOOCCOO. <=> HC*OCOOH+OH 1.64E+59 -14.44 48976.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 7.1% DUPLICATE HOOCCOO. <=> C*COOH+HO2 8.02E+59 -14.52 49896.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 7.4% HOOCCOO. <=> OH+JOCCOOJ 5.57E+55 -13.57 51990.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 10.9% ! !------------------------ C2H3+O2 System ( Vinyl+O2 )----------------------------------- ! !--- Hidaka ---- C2H3+O2=C2H2+HO2 6.60E+21 -3.30 5410. C2H3+O2=CH2O+HCO 4.00E+21 -3.00 2400. C2H3+O2=C.CHO+O 9.60E+13 0.00 12900. ! !! Westmoreland --- 1 ATM -------------------- !C2H3+O2 = C*COO. 8.22E+21 -3.45 987. !C2H3+O2 = C.CHO +O 6.86E+01 3.35 2882. !C2H3+O2 = HCO+CH2O 1.26E+09 1.08 -996. ! Westmoreland --- 10 ATM -------------------- !C2H3+O2 = C*COO. 3.49E+20 -2.71 1398. !C2H3+O2 = C.CHO +O 9.67E+01 3.35 3977. !C2H3+O2 = HCO+CH2O 1.13E+08 1.45 119. !----Chemdis--- C2H3+O2 <=> C*COO. 9.99E+44 -10.86 7337.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2low ! AvgAbsErr: 4.4% MaxAbsErr: 12.0% ! C2H3+O2 (+M) <=> C.CHO+O (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 1.1981E+01 -6.5710E-01 -2.4131E-01 -1.2028E-02/ ! CHEB/ 3.7553E-01 7.8104E-01 2.4163E-01 -2.1073E-02 -1.3627E-01/ ! CHEB/ -3.3576E-02 5.1995E-02 4.1129E-02 -9.0274E-02 -8.7945E-02/ ! CHEB/ -3.9191E-02 5.3896E-03 -1.9564E-02 -2.1071E-02 -2.2225E-02/ ! CHEB/ -1.0577E-02 4.7121E-03 8.1708E-03 2.5611E-07 -5.5869E-03/ ! CHEB/ 4.5370E-03 7.1833E-03 4.0264E-03 -3.0879E-04/ ! ! Collider = !N2low ! AvgAbsErr: 3.5% MaxAbsErr: 10.9% ! C2H3+O2 (+M) <=> C2H2+HO2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 1.0533E+01 -6.0862E-01 -2.3021E-01 -1.5633E-02/ ! CHEB/ 8.1367E-01 7.4965E-01 2.4446E-01 -1.2398E-02 -3.0644E-02/ ! CHEB/ -6.4303E-02 3.5723E-02 4.0216E-02 -6.2336E-02 -8.4079E-02/ ! CHEB/ -4.3434E-02 -4.0965E-04 -9.8844E-03 -1.1107E-02 -1.7454E-02/ ! CHEB/ -1.2156E-02 6.3761E-03 1.1095E-02 3.2342E-03 -4.4656E-03/ ! CHEB/ 3.9251E-03 6.4326E-03 4.1773E-03 2.6137E-04/ ! ! Collider = !N2low ! AvgAbsErr: 3.2% MaxAbsErr: 10.3% ! DUPLICATE ! C2H3+O2 (+M) <=> CH2O+HCO (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 9.1867E+00 -5.8971E-01 -2.2686E-01 -1.7565E-02/ ! CHEB/ 1.0779E+00 7.3325E-01 2.4508E-01 -8.8236E-03 1.8191E-02/ ! CHEB/ -7.1913E-02 3.0350E-02 3.9563E-02 -4.8129E-02 -8.1128E-02/ ! CHEB/ -4.3850E-02 -2.1967E-03 -4.6395E-03 -8.3708E-03 -1.5619E-02/ ! CHEB/ -1.2244E-02 7.6405E-03 1.1329E-02 4.0513E-03 -3.8911E-03/ ! CHEB/ 4.0299E-03 6.0692E-03 4.1275E-03 4.8386E-04/ ! ! Collider = !N2low ! AvgAbsErr: 3.1% MaxAbsErr: 10.2% ! DUPLICATE C2H3+O2 <=> C.CYCOO 9.06E+33 -7.59 3114.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.2E+00% ! Collider = !N2low ! AvgAbsErr: 4.2% MaxAbsErr: 11.2% C2H3+O2 <=> C.*COOH 4.37E+40 -10.02 7516.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2low ! AvgAbsErr: 8.2% MaxAbsErr: 21.5% C2H3+O2 <=> HC.*CHO.+OH 1.60E+23 -3.49 7872.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+00% ! Collider = !N2low ! AvgAbsErr: 4.0% MaxAbsErr: 16.7% ! C2H3+O2 (+M) <=> C2H2+HO2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 8.0185E+00 -4.7158E-01 -2.6945E-01 -9.6240E-02/ ! CHEB/ 3.1384E+00 6.4046E-01 3.5252E-01 1.1139E-01 -3.9991E-01/ ! CHEB/ -1.4971E-01 -6.1967E-02 2.6134E-03 -2.0502E-02 -3.7306E-02/ ! CHEB/ -3.0765E-02 -2.0437E-02 5.0539E-03 1.9441E-02 7.8606E-03/ ! CHEB/ 2.2014E-04 -3.4289E-02 -1.0399E-02 -2.5316E-03 1.1627E-03/ ! CHEB/ 5.4022E-02 1.2689E-02 4.0201E-03 2.4347E-04/ ! ! Collider = !N2low ! AvgAbsErr: 6.2% MaxAbsErr: 19.3% ! DUPLICATE C2H3+O2 <=> C.OCHO 1.38E+41 -10.00 7221.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2low ! AvgAbsErr: 4.7% MaxAbsErr: 18.2% ! C2H3+O2 (+M) <=> CH2O+HCO (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 1.1609E+01 -1.2526E+00 -5.7680E-01 -1.2644E-01/ ! CHEB/ 5.2247E-01 1.5135E+00 6.3579E-01 9.0188E-02 -3.3768E-01/ ! CHEB/ -1.1934E-01 3.0375E-02 6.7429E-02 -1.6664E-01 -1.4552E-01/ ! CHEB/ -8.0351E-02 -1.7403E-02 -3.3267E-02 -2.8098E-02 -2.8853E-02/ ! CHEB/ -1.8294E-02 6.1942E-03 1.4429E-02 4.1301E-03 -1.6457E-03/ ! CHEB/ 5.4914E-03 9.9142E-03 5.6642E-03 1.9782E-03/ ! ! Collider = !N2low ! AvgAbsErr: 4.1% MaxAbsErr: 17.6% ! DUPLICATE C*COO. <=> C.CHO+O 6.46E+49 -11.63 49290.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2low ! AvgAbsErr: 3.7% MaxAbsErr: 12.1% C*COO. <=> C2H2+HO2 9.20E+44 -10.56 50998.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2low ! AvgAbsErr: 4.2% MaxAbsErr: 11.9% DUPLICATE C*COO. <=> CH2O+HCO 6.74E+41 -9.95 51376.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2low ! AvgAbsErr: 4.3% MaxAbsErr: 12.0% DUPLICATE C*COO. <=> C.CYCOO 1.16E+45 -10.67 32919.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+00% ! Collider = !N2low ! AvgAbsErr: 3.6% MaxAbsErr: 10.4% C*COO. <=> C.*COOH 1.48E+62 -16.26 53601.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2low ! AvgAbsErr: 5.9% MaxAbsErr: 18.4% C*COO. <=> HC.*CHO.+OH 1.02E+48 -11.39 55891.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2low ! AvgAbsErr: 5.8% MaxAbsErr: 18.9% C*COO. <=> C2H2+HO2 1.04E+40 -9.12 57752.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2low ! AvgAbsErr: 3.1% MaxAbsErr: 8.7% DUPLICATE C*COO. <=> C.OCHO 3.37E+62 -16.55 46346.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2low ! AvgAbsErr: 6.6% MaxAbsErr: 19.8% C*COO. <=> CH2O+HCO 3.46E+50 -11.72 46115.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+00% ! Collider = !N2low ! AvgAbsErr: 6.0% MaxAbsErr: 19.4% DUPLICATE C.CYCOO <=> C.CHO+O 9.54E+39 -8.84 37873.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2low ! AvgAbsErr: 2.7% MaxAbsErr: 7.7% C.CYCOO <=> C2H2+HO2 3.34E+34 -7.57 39206.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2low ! AvgAbsErr: 3.8% MaxAbsErr: 9.4% DUPLICATE C.CYCOO <=> CH2O+HCO 2.46E+31 -6.95 39567.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2low ! AvgAbsErr: 4.0% MaxAbsErr: 10.6% DUPLICATE C.CYCOO <=> C.*COOH 1.79E+52 -13.47 41901.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2low ! AvgAbsErr: 5.1% MaxAbsErr: 15.4% C.CYCOO <=> HC.*CHO.+OH 2.28E+38 -8.62 44349.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2low ! AvgAbsErr: 6.6% MaxAbsErr: 20.2% C.CYCOO <=> C2H2+HO2 2.22E+30 -6.34 46165.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2low ! AvgAbsErr: 5.8% MaxAbsErr: 15.6% DUPLICATE C.CYCOO <=> C.OCHO 1.77E+46 -11.94 30826.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+00% ! Collider = !N2low ! AvgAbsErr: 6.6% MaxAbsErr: 19.9% C.CYCOO <=> CH2O+HCO 3.95E+34 -7.21 30770.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+00% ! Collider = !N2low ! AvgAbsErr: 6.8% MaxAbsErr: 19.2% DUPLICATE C.*COOH <=> C.CHO+O 4.46E+46 -11.34 26453.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2low ! AvgAbsErr: 4.8% MaxAbsErr: 15.4% C.*COOH <=> C2H2+HO2 2.48E+40 -9.93 25332.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2low ! AvgAbsErr: 7.0% MaxAbsErr: 19.8% DUPLICATE C.*COOH <=> CH2O+HCO 1.21E+37 -9.29 25215.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2low ! AvgAbsErr: 7.6% MaxAbsErr: 20.8% DUPLICATE C.*COOH <=> HC.*CHO.+OH 1.03E+30 -6.14 21895.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.2E+00% ! Collider = !N2low ! AvgAbsErr: 3.1% MaxAbsErr: 10.4% C.*COOH <=> C2H2+HO2 1.45E+17 -2.33 21546.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2low ! AvgAbsErr: 11.9% MaxAbsErr: 44.1% DUPLICATE C.*COOH <=> C.OCHO 2.89E+62 -17.22 28415.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.8E+00% ! Collider = !N2low ! AvgAbsErr: 3.3% MaxAbsErr: 11.7% C.*COOH <=> CH2O+HCO 2.59E+49 -12.05 27478.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2low ! AvgAbsErr: 3.5% MaxAbsErr: 11.2% DUPLICATE C.OCHO <=> C.CHO+O 4.46E+45 -11.36 115307.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2low ! AvgAbsErr: 3.7% MaxAbsErr: 15.7% C.OCHO <=> C2H2+HO2 9.09E+39 -9.96 116155.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.1E+00% ! Collider = !N2low ! AvgAbsErr: 4.3% MaxAbsErr: 16.8% DUPLICATE C.OCHO <=> CH2O+HCO 4.04E+36 -9.27 116307.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.1E+00% ! Collider = !N2low ! AvgAbsErr: 4.5% MaxAbsErr: 17.6% DUPLICATE C.OCHO <=> HC.*CHO.+OH 8.25E+44 -11.35 121200.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2low ! AvgAbsErr: 7.5% MaxAbsErr: 24.3% C.OCHO <=> C2H2+HO2 5.10E+42 -10.74 125642.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2low ! AvgAbsErr: 9.7% MaxAbsErr: 27.0% DUPLICATE C.OCHO <=> CH2O+HCO 9.71E+43 -9.73 43927.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2low ! AvgAbsErr: 2.3% MaxAbsErr: 7.0% DUPLICATE ! !----------- Dissociation of the products from the C.COOH+O2 system -------------------------------- ! These product abstraction is unimportant above room temperature ! class 24 reaction !Product O*CCO. written as HCO+CH2O !Product .CH2OO. written as CH2O+O------------------------- !Product .CH2CH2O. written as Ethylene oxide (YCCO)--------- ! HC*OCOOH <=> HCO+CH2O+OH 1.07E+67 -16.22 60552.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 10.8% ! C2H3+HO2=C*C*O+H+OH 3.00E+13 0.00 0. ! est ! C*COOH <=> C*C*O+H+OH 7.52E+64 -15.62 59530.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 8.7% ! !---Product .CH2OO. written as CH2O+O--- JOCCOOJ <=> CH2O+O+CH2O 4.03E+46 -11.00 29023.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.1% JOCCOOJ <=> YCCO+O2 5.43E+31 -6.33 35685.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.2% ! !------------ CHOCHO (Glyoxal) dissociation ---------------- ! CHOCHO <=> CH2O+CO 1.66E+36 -7.33 59297.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.7% CHOCHO <=> H2+CO+CO 5.77E+41 -8.69 64991.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 8.6% MaxAbsErr: 19.9% !----------------------------- CCCHO Chemact --------------------------------- ! CH3+C.CHO <=> CCCHO 1.05E+44 -9.32 12382.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 10.8% CH3+C.CHO <=> HCO+C2H5 1.85E+30 -4.46 18754.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.0% MaxAbsErr: 6.7% !Other chemact channels neglected CCCHO <=> HCO+C2H5 2.33E+44 -8.50 93595.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 10.8% CCCHO <=> H+CCC.*O 4.16E+55 -12.50 104589.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.7% CCCHO <=> H+CC.CHO 7.75E+59 -13.89 109973.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 8.2% CCCHO <=> H+C.CCHO 2.86E+60 -14.05 115830.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.3% ! !----------------------------- CC*OC Chemact --------------------------------- ! !Dissoc not imp due to high well depth CH3+CH3C.*O <=> CC*OC 9.17E+45 -10.10 12270.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 8.7% CH3+CH3C.*O <=> H+CC*OC. 1.32E+26 -3.97 22845.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 9.7% ! !--------------------- CCCOOH dissociation --------------------------------- ! CCC.+HO2=CCCO.+OH 1.80E+13 0.00 0. !EST ! ! CH2OOH Immediately dissociates to CH2O+OH ! Product CCC.OOH immediately gives CCCHO+OH CCCOOH <=> CCCO.+OH 3.62E+65 -15.52 64493.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 12.3% CCCOOH <=> CCCOO.+H 4.42E+45 -10.66 90868.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 15.9% CCCOOH <=> CCC.+HO2 2.64E+54 -12.69 81000.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 15.6% CCCOOH <=> C2H5+CH2O+OH 2.78E+46 -10.30 93170.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 15.3% CCCOOH <=> CH3+C.COOH 9.32E+45 -10.28 93455.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 15.1% CCCOOH <=> CCCHO+OH+H 5.64E+42 -9.51 100514.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 12.3% CCCOOH <=> CC.COOH+H 1.48E+41 -9.16 103930.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 10.6% CCCOOH <=> C.CCOOH+H 1.75E+41 -9.14 104544.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 10.3% CCCOOH <=> CCCHO+H2O 2.71E+63 -15.51 65050.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 12.5% ! !--------------------- C2COOH dissociation --------------------------------- ! CC.C+HO2=C2CO.+OH 1.80E+13 0.00 0. !EST ! ! Product CC.OOH immediately gives CH3CHO+OH ! Product C2C.OOH immediately gives CC*OC+OH C2COOH <=> C2CO.+OH 5.42E+68 -16.49 64370.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 11.9% C2COOH <=> C2COO.+H 5.58E+42 -9.91 89311.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.1E+00% ! Collider = !N2 ! AvgAbsErr: 5.4% MaxAbsErr: 14.3% C2COOH <=> CC.C+HO2 2.74E+51 -11.84 79173.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.2% MaxAbsErr: 14.7% C2COOH <=> CCCHO+H2O 2.03E+65 -16.11 63625.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 11.8% ! !--------------------- CCCO. Decomposition --------------------------------- ! O+CCC.<=>C2H5+CH2O 9.64E+13 0.00 0. ! ! Include all isomer wells CCCO. <=> CH2O+C2H5 6.02E+39 -9.18 20903.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 10.8% CCCO. <=> CCCHO+H 1.07E+31 -6.70 20906.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 11.2% CCCO. <=> C.CCOH 1.27E+55 -14.48 32830.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 11.1% CCCO. <=> C2H4+C.H2OH 2.10E+38 -8.78 34476.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 8.2% C.CCOH <=> CH2O+C2H5 7.84E+52 -12.86 40557.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 9.4% C.CCOH <=> CCCHO+H 1.31E+50 -12.25 40682.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 9.4% C.CCOH <=> C2H4+C.H2OH 2.71E+53 -12.67 40781.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 7.4% ! !--------------------- C2CO. Decomposition --------------------------------- ! C2CO. <=> CH3CHO+CH3 1.74E+31 -6.76 14555.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 11.7% C2CO. <=> CC*OC+H 3.89E+24 -4.87 15494.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 9.2% C2CO. <=> C2C.OH 1.26E+50 -12.73 33427.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 9.6% C2CO. <=> C2.COH 1.39E+17 -3.39 24141.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.0% C2C.OH <=> CH3CHO+CH3 1.70E+57 -13.51 51155.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 11.7% C2C.OH <=> CC*OC+H 6.34E+55 -13.28 51484.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 12.2% C2C.OH <=> C2.COH 2.09E+51 -13.00 54450.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 12.6% C2.COH <=> CH3CHO+CH3 1.19E+16 -1.76 31085.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.3% C2.COH <=> CC*OC+H 1.87E+13 -1.07 31027.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.8% ! !------------------- CC.COH DISSOCIATION ------------------- ! CC.COH <=> C*CC+OH 1.52E+55 -13.33 37040.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 7.8% ! !------------------- CCC.OH DISSOCIATION ------------------- ! CCC.OH <=> CH3+C*COH 2.81E+63 -15.31 52719.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 11.4% ! !------------------------ C*CC. + O2 System ----------------------------------- ! !Unimportant channels removed C*CC.+O2 <=> C*CCOO. 2.57E+25 -5.25 -1209.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 1.5% MaxAbsErr: 4.1% C*CC.+O2 <=> C*CCO.+O 2.37E+13 -0.10 41150.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+00% ! Collider = !N2 ! AvgAbsErr: 0.6% MaxAbsErr: 2.4% C*CC.+O2 <=> C*CCHO+OH 4.98E+11 0.01 21052.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E-01% ! Collider = !N2 ! AvgAbsErr: 1.3% MaxAbsErr: 5.3% C*CC.+O2 <=> C*C*C+HO2 6.99E+20 -2.95 23536.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 7.1% C*CC.+O2 <=> CYCC.COO 1.14E+37 -8.92 2772.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 11.0% C*CC.+O2 <=> C.CYCCOO 8.14E+13 -2.76 4170.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 6.4% C*CC.+O2 <=> O*CCCO. 3.54E-02 2.20 9921.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 14.0% C*CC.+O2 <=> CH2O+C.CHO 6.74E+11 -0.11 17165.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E-01% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 12.9% C*CC.+O2 <=> CH2O+C*CO. 1.01E+11 -0.15 11059.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E-01% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 6.7% C*CCOO. <=> CYCC.COO 3.11E+52 -13.68 19127.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 15.3% C*CCOO. <=> C.CYCCOO 1.09E+25 -6.85 21094.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 6.5% C*CCOO. <=> O*CCCO. 1.39E-05 2.18 20251.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2 ! AvgAbsErr: 6.3% MaxAbsErr: 15.7% C*CCOO. <=> CH2O+C.CHO 1.36E+09 -0.35 27775.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 13.8% C*CCOO. <=> CH2O+C*CO. 2.75E+11 -1.30 22307.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.0% CYCC.COO <=> C.CYCCOO 1.21E+32 -8.84 28555.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 8.8% CYCC.COO <=> O*CCCO. 3.43E-03 1.92 25740.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 13.6% CYCC.COO <=> CH2O+C.CHO 4.41E+11 -0.64 33361.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 9.9% CYCC.COO <=> CH2O+C*CO. 1.01E+19 -3.51 29643.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.7% MaxAbsErr: 14.6% C.CYCCOO <=> O*CCCO. 8.83E-19 5.31 1406.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 7.5% MaxAbsErr: 19.9% C.CYCCOO <=> CH2O+C.CHO 4.59E-05 2.88 8865.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+00% ! Collider = !N2 ! AvgAbsErr: 6.2% MaxAbsErr: 19.0% C.CYCCOO <=> CH2O+C*CO. 4.03E+13 -1.55 4030.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.0% O*CCCO. <=> CH2O+C.CHO 1.20E+16 -2.29 5239.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 10.0% ! !------------------------ C*C.C + O2 products ----------------------------------- ! !Use rate constants from Vinyl+O2 (C2H3+O2) ! C*C.C+O2=C*C*O+CH3+O 9.60E+13 0.00 12900. !based on Hidaka C*C.C+O2=CH3C.*O+CH2O 4.00E+21 -3.00 2400. C*C.C+O2=C#CC+HO2 6.60E+21 -3.30 5410. ! !-------------- C*CC.*O Dissociation ----------------- ! C2H3+CO <=> C*CC.*O 1.58E+53 -13.24 19372.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 7.0% ! !-------------- CC*OC. Dissociation ----------------- ! CH3+C*C*O <=> CC*OC. 3.28E+49 -11.86 19698.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 9.4% ! !-------------- CCC.*O Dissociation ----------------- ! C2H5+CO <=> CCC.*O 1.50E+29 -6.60 6047.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 10.0% ! !--------------- CC.CHO dissociation ----- including isomerization to CYCOC. ----- ! C*CCHO+H <=> CC.CHO 6.13E+54 -12.94 18983.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 9.1% C*CCHO+H <=> CYCOC. 1.11E+33 -7.22 14763.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 6.1% CC.CHO <=> CYCOC. 9.26E+60 -15.84 54786.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 8.8% ! !--------------- C.CCHO dissociation ----- including isomerization to YCC.O ----- ! HCO+C2H4 <=> C.CCHO 2.88E+46 -11.01 19914.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.5% ! YCC.CO <=> C.CCHO 6.50E+60 -16.06 29074.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.2% MaxAbsErr: 19.4% YCC.CO <=> HCO+C2H4 5.69E+45 -10.77 27757.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 6.7% MaxAbsErr: 18.9% ! !------------------------ CCC. + O2 System ----------------------------------- ! ! Product C.H2OOH immediately dissociates to CH2O+OH CCC.+O2 <=> CCCOO. 3.05E+66 -17.16 17158.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 7.7% CCC.+O2 <=> C*CC+HO2 2.95E+37 -7.96 14710.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.0E+00% ! Collider = !N2 ! AvgAbsErr: 2.1% MaxAbsErr: 8.1% DUPLICATE CCC.+O2 <=> CCCHO+OH 1.96E+17 -2.08 13258.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.4% CCC.+O2 <=> CC.COOH 1.45E+54 -14.01 19352.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 9.8% CCC.+O2 <=> CYCOC+OH 6.76E+40 -9.26 20507.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.1% CCC.+O2 <=> C*CC+HO2 1.10E+40 -8.96 20064.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.1% DUPLICATE CCC.+O2 <=> C.CCOOH 7.80E+59 -14.96 22264.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.9% CCC.+O2 <=> YCCCO+OH 1.88E+45 -10.55 24453.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.2% CCC.+O2 <=> C2H4+CH2O+OH 2.85E+41 -8.83 26641.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 12.7% CCCOO. <=> C*CC+HO2 7.82E+66 -17.18 48748.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 12.7% DUPLICATE CCCOO. <=> CCCHO+OH 8.27E+41 -10.26 46515.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 13.9% CCCOO. <=> CC.COOH 8.39E+71 -19.39 51434.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 15.5% CCCOO. <=> CYCOC+OH 5.32E+75 -20.16 59107.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 11.1% CCCOO. <=> C*CC+HO2 1.72E+75 -19.98 58718.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 10.8% DUPLICATE CCCOO. <=> C.CCOOH 2.58E+61 -15.62 43277.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 9.5% CCCOO. <=> YCCCO+OH 1.95E+59 -15.39 53496.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 6.9% MaxAbsErr: 19.5% CCCOO. <=> C2H4+CH2O+OH 5.61E+48 -11.73 53747.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 18.6% MaxAbsErr: 73.1% CC.COOH <=> C*CC+HO2 1.98E+57 -15.44 38324.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 9.3% DUPLICATE CC.COOH <=> CCCHO+OH 6.44E+26 -6.75 30991.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.7E+00% ! Collider = !N2 ! AvgAbsErr: 7.4% MaxAbsErr: 20.1% CC.COOH <=> CYCOC+OH 1.29E+37 -8.31 22306.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.1E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 7.7% CC.COOH <=> C*CC+HO2 6.20E+36 -8.15 22385.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 8.2% DUPLICATE CC.COOH <=> C.CCOOH 5.45E+69 -19.27 42508.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 14.3% CC.COOH <=> YCCCO+OH 2.66E+49 -13.49 40453.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.1% MaxAbsErr: 19.0% CC.COOH <=> C2H4+CH2O+OH 2.67E+43 -11.19 41625.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.0E+00% ! Collider = !N2 ! AvgAbsErr: 9.0% MaxAbsErr: 22.2% C.CCOOH <=> C*CC+HO2 1.81E+61 -15.90 36809.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 15.7% DUPLICATE C.CCOOH <=> CCCHO+OH 1.27E+45 -11.48 36916.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 14.8% C.CCOOH <=> CYCOC+OH 4.62E+67 -18.13 44646.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.6% C.CCOOH <=> C*CC+HO2 1.92E+67 -17.97 44316.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 14.1% DUPLICATE C.CCOOH <=> YCCCO+OH 4.31E+35 -7.66 29106.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 14.0% C.CCOOH <=> C2H4+CH2O+OH 8.12E+37 -7.71 35036.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 12.4% ! !------------------------ CC.C + O2 System ----------------------------------- !10/25/04 Updated, Conc E -2k CC.C+O2 <=> C2COO. 1.04E+77 -20.15 22395.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 12.1% CC.C+O2 <=> C*CC+HO2 4.81E+47 -10.65 19144.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 13.4% DUPLICATE CC.C+O2 <=> CC*OC+OH 4.00E+28 -5.42 16436.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 9.4% CC.C+O2 <=> C2.COOH 2.31E+49 -12.33 18901.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 10.5% CC.C+O2 <=> CYCOC+OH 1.82E+44 -10.14 22297.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 12.6% CC.C+O2 <=> C*CC+HO2 7.92E+40 -8.97 21077.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 13.1% DUPLICATE C2COO. <=> C*CC+HO2 3.35E+73 -18.82 52921.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 12.7% DUPLICATE C2COO. <=> CC*OC+OH 1.37E+65 -17.08 56699.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 13.6% C2COO. <=> C2.COOH 2.66E+77 -20.90 57328.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 11.4% C2COO. <=> CYCOC+OH 2.42E+84 -22.63 65093.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 15.7% C2COO. <=> C*CC+HO2 1.07E+81 -21.56 63643.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 15.8% DUPLICATE C2.COOH <=> C*CC+HO2 6.38E+52 -13.87 35137.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 10.7% DUPLICATE C2.COOH <=> CC*OC+OH 1.27E+28 -7.15 28780.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 14.6% C2.COOH <=> CYCOC+OH 1.56E+32 -6.96 17800.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 1.7% MaxAbsErr: 5.4% C2.COOH <=> C*CC+HO2 9.09E+28 -5.82 17783.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 7.1% DUPLICATE ! !------------------------ C.CCOOH + O2 System ----------------------------------- ! C.CCOOH+O2 <=> QCCCQJ 9.99E+65 -16.94 16892.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 10.9% C.CCOOH+O2 <=> QCCCDO+OH 6.88E+58 -14.29 22181.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 11.3% C.CCOOH+O2 <=> C*CCOOH+HO2 1.50E+46 -10.30 19029.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 8.1% DUPLICATE C.CCOOH+O2 <=> OJOCCCOJ+OH 3.30E+29 -4.99 16162.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.4% C.CCOOH+O2 <=> QCCJCQ 4.37E+44 -11.15 15784.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 9.1% C.CCOOH+O2 <=> C*CCOOH+HO2 2.27E+40 -8.94 20167.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 12.6% DUPLICATE C.CCOOH+O2 <=> QCYCOC+OH 5.86E+40 -9.01 20824.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 11.7% QCCCQJ <=> QCCCDO+OH 9.66E+59 -15.04 39246.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 14.7% QCCCQJ <=> C*CCOOH+HO2 2.32E+67 -17.05 48132.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 17.2% DUPLICATE QCCCQJ <=> OJOCCCOJ+OH 8.52E+49 -11.82 46985.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 12.1% QCCCQJ <=> QCCJCQ 4.84E+69 -18.74 49979.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 18.0% QCCCQJ <=> C*CCOOH+HO2 2.01E+71 -18.67 55993.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.6% DUPLICATE QCCCQJ <=> QCYCOC+OH 3.62E+72 -18.95 57132.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 9.1% QCCJCQ <=> QCCCDO+OH 6.11E+65 -17.65 43404.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 15.8% QCCJCQ <=> C*CCOOH+HO2 3.80E+50 -13.01 38418.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 7.9% DUPLICATE QCCJCQ <=> OJOCCCOJ+OH 1.23E+24 -4.98 30272.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.2E+00% ! Collider = !N2 ! AvgAbsErr: 6.0% MaxAbsErr: 18.4% QCCJCQ <=> C*CCOOH+HO2 1.91E+30 -6.24 18239.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 7.4% DUPLICATE QCCJCQ <=> QCYCOC+OH 2.82E+31 -6.56 18474.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 6.3% ! !------------------------ CC.COOH + O2 System ----------------------------------- ! ! C.H2OOH immediately dissociates to CH2O+OH ! CC.COOH+O2 <=> CCQJCQ 2.50E+69 -18.01 18153.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 13.1% CC.COOH+O2 <=> QCCICDO+OH 1.06E+26 -4.95 15818.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.5% DUPLICATE CC.COOH+O2 <=> CCIQCDO+OH 1.98E+49 -11.62 18612.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.1% MaxAbsErr: 6.7% DUPLICATE CC.COOH+O2 <=> CC*COOH+HO2 1.52E+45 -10.29 17731.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 6.6% CC.COOH+O2 <=> C*CCOOH+HO2 7.29E+44 -10.08 17643.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.7% DUPLICATE CC.COOH+O2 <=> CCOJCOOJ+OH 3.86E+31 -5.80 15928.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 11.8% DUPLICATE CC.COOH+O2 <=> CCQCQJ 4.05E+95 -26.06 33561.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 17.7% CC.COOH+O2 <=> QCCICDO+OH 5.17E+87 -23.71 37701.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 12.2% DUPLICATE CC.COOH+O2 <=> CCIQCDO+OH 1.64E+56 -14.68 28843.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 9.7% DUPLICATE CC.COOH+O2 <=> CDCICQ+HO2 1.94E+80 -21.41 35450.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 9.6% !Included in reverse direction from C2.COOH+O2 system !CC.COOH+O2 (+M) <=> C2.COOH+O2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 8.4693E+00 -2.4894E+00 -2.9697E-01 3.7346E-02/ ! CHEB/ 1.1540E+00 2.6382E+00 1.0119E-01 -8.0377E-02 -1.2298E+00/ ! CHEB/ 2.2355E-01 2.5100E-01 8.5825E-03 -5.1217E-01 -3.3114E-01/ ! CHEB/ 5.7297E-03 4.3748E-02 -1.9335E-02 -1.0484E-01 -6.5335E-02/ ! CHEB/ -8.4963E-04 8.8294E-02 3.8777E-02 -1.3707E-02 -1.2201E-02/ ! CHEB/ 4.7939E-02 2.5760E-02 1.1217E-02 -3.8460E-04/ !! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.5% CC.COOH+O2 <=> CCOJCOOJ+OH 8.87E+57 -14.50 27599.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 12.2% DUPLICATE CC.COOH+O2 <=> CJCQCQ 2.72E+92 -25.21 38243.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 11.1% MaxAbsErr: 27.2% CC.COOH+O2 <=> QCYCOC+OH 4.06E+66 -17.25 29952.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+01% ! Collider = !N2 ! AvgAbsErr: 6.7% MaxAbsErr: 18.2% CC.COOH+O2 <=> QYCCOC+OH 1.29E+38 -8.96 21533.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 6.0% MaxAbsErr: 17.4% CC.COOH+O2 <=> C*COOH+CH2O+OH 2.43E+27 -5.26 20349.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.5% MaxAbsErr: 15.5% CC.COOH+O2 <=> C*CCOOH+HO2 6.57E+61 -15.70 27286.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = !N2 ! AvgAbsErr: 7.0% MaxAbsErr: 18.7% DUPLICATE CCQJCQ <=> QCCICDO+OH 1.18E+46 -11.53 47573.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 9.4% DUPLICATE CCQJCQ <=> CCIQCDO+OH 1.26E+73 -19.01 50684.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 6.4% MaxAbsErr: 20.0% DUPLICATE CCQJCQ <=> CC*COOH+HO2 2.92E+71 -18.46 51289.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 16.4% CCQJCQ <=> C*CCOOH+HO2 2.13E+71 -18.31 51316.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 15.4% DUPLICATE CCQJCQ <=> CCOJCOOJ+OH 4.55E+50 -12.10 47318.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 10.5% DUPLICATE CCQJCQ <=> CCQCQJ 8.05E+58 -15.05 35159.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 9.9% CCQJCQ <=> QCCICDO+OH 4.12E+93 -25.36 65145.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.1% DUPLICATE CCQJCQ <=> CCIQCDO+OH 3.64E+76 -20.97 63197.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.2E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 15.6% DUPLICATE CCQJCQ <=> CDCICQ+HO2 9.86E+92 -25.15 66352.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.8% !Included in reverse direction from C2.COOH+O2 system !CCQJCQ (+M) <=> C2.COOH+O2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 -2.3173E+00 -6.5592E-01 -2.5546E-01 4.4704E-02/ ! CHEB/ 8.6794E+00 2.3613E+00 -6.5390E-02 -4.0264E-02 -1.8023E+00/ ! CHEB/ 6.5244E-01 1.9269E-01 -2.8844E-02 -8.0640E-01 -5.5641E-02/ ! CHEB/ 9.4608E-02 1.9376E-02 -2.1714E-01 -6.0601E-02 -1.5208E-02/ ! CHEB/ 8.4239E-03 -2.1031E-02 3.5249E-02 -2.1281E-02 -9.4788E-03/ ! CHEB/ 1.3386E-02 3.4441E-02 1.7325E-03 -5.7943E-03/ !! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 16.0% CCQJCQ <=> CCOJCOOJ+OH 7.10E+76 -20.44 61213.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 12.9% DUPLICATE CCQJCQ <=> CJCQCQ 8.22E+92 -25.11 62988.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 18.7% CCQJCQ <=> QCYCOC+OH 8.54E+97 -26.57 69448.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.8% MaxAbsErr: 20.5% CCQJCQ <=> QYCCOC+OH 1.39E+72 -19.48 61115.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 8.1% MaxAbsErr: 19.8% CCQJCQ <=> C*COOH+CH2O+OH 2.59E+46 -11.55 52753.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.7E+00% ! Collider = !N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.7% CCQJCQ <=> C*CCOOH+HO2 1.89E+96 -26.05 67998.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 9.3% MaxAbsErr: 25.0% DUPLICATE CCQCQJ <=> QCCICDO+OH 7.65E+75 -20.90 61989.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 14.5% DUPLICATE CCQCQJ <=> CCIQCDO+OH 1.27E+95 -25.74 64558.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.9% DUPLICATE CCQCQJ <=> CC*COOH+HO2 6.59E+94 -25.63 65370.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 11.1% CCQCQJ <=> C*CCOOH+HO2 7.40E+94 -25.54 65439.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 11.2% DUPLICATE CCQCQJ <=> CCOJCOOJ+OH 1.37E+80 -21.40 61395.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.5% DUPLICATE CCQCQJ <=> QCCICDO+OH 4.86E+47 -11.17 41587.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.9% DUPLICATE CCQCQJ <=> CCIQCDO+OH 1.22E+35 -7.62 45657.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.5% DUPLICATE CCQCQJ <=> CDCICQ+HO2 2.28E+46 -10.63 43551.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 10.3% !Included in reverse direction from C2.COOH+O2 system !CCQCQJ (+M) <=> C2.COOH+O2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 4.8436E-01 9.6701E-01 -1.3351E-01 1.2162E-02/ ! CHEB/ 8.7371E+00 1.2803E+00 -4.4305E-02 -3.1621E-02 -8.7480E-01/ ! CHEB/ 3.8153E-01 1.1174E-01 -1.6524E-02 -2.8169E-01 -5.4691E-02/ ! CHEB/ 7.5884E-02 1.7160E-02 -5.2015E-02 -8.8890E-02 2.3520E-04/ ! CHEB/ 1.5125E-02 -8.8212E-03 -1.7920E-02 -2.2216E-02 -5.4533E-05/ ! CHEB/ -3.2373E-03 9.6628E-03 -8.8836E-03 -5.6554E-03/ !! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 9.3% CCQCQJ <=> CCOJCOOJ+OH 1.57E+39 -8.13 46037.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 9.8% DUPLICATE CCQCQJ <=> CJCQCQ 7.42E+55 -13.78 41380.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 16.2% CCQCQJ <=> QCYCOC+OH 1.60E+61 -15.06 51017.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 15.4% CCQCQJ <=> QYCCOC+OH 1.10E+49 -11.75 51357.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 12.8% CCQCQJ <=> C*COOH+CH2O+OH 5.15E+40 -8.91 51655.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 7.2% MaxAbsErr: 19.7% CCQCQJ <=> C*CCOOH+HO2 1.44E+62 -15.25 51462.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 16.0% DUPLICATE CJCQCQ <=> QCCICDO+OH 1.88E+53 -14.67 41524.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 6.4% MaxAbsErr: 17.8% DUPLICATE CJCQCQ <=> CCIQCDO+OH 2.96+100 -28.00 57287.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 13.3% MaxAbsErr: 36.6% DUPLICATE CJCQCQ <=> CC*COOH+HO2 1.12E+95 -26.36 55476.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 12.5% MaxAbsErr: 34.1% CJCQCQ <=> C*CCOOH+HO2 3.71E+94 -26.11 55279.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 12.3% MaxAbsErr: 33.6% DUPLICATE CJCQCQ <=> CCOJCOOJ+OH 4.55E+56 -14.89 40610.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 6.4% MaxAbsErr: 17.1% DUPLICATE CJCQCQ <=> QCCICDO+OH 2.51E+60 -15.49 39140.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 15.9% DUPLICATE CJCQCQ <=> CCIQCDO+OH 6.16E+39 -9.65 37305.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 11.3% DUPLICATE CJCQCQ <=> CDCICQ+HO2 1.63E+56 -14.14 38946.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 14.1% !Included in reverse direction from C2.COOH+O2 system !CJCQCQ (+M) <=> C2.COOH+O2 (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 2.8485E+00 -2.0310E-01 -3.4468E-01 2.1576E-02/ ! CHEB/ 5.0215E+00 2.4517E+00 1.9183E-02 -9.3421E-02 -7.3432E-01/ ! CHEB/ 4.1947E-01 2.4137E-01 -1.0680E-03 -3.4031E-01 -1.4304E-01/ ! CHEB/ 7.4825E-02 4.0882E-02 -6.7950E-02 -9.1005E-02 -1.6498E-02/ ! CHEB/ 1.1201E-02 2.8426E-02 -5.6275E-03 -1.9070E-02 -3.1773E-03/ ! CHEB/ 3.7880E-02 4.8679E-03 -5.7238E-03 -1.2345E-03/ !! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 13.4% CJCQCQ <=> CCOJCOOJ+OH 1.19E+43 -9.92 37106.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.1% DUPLICATE CJCQCQ <=> QCYCOC+OH 5.16E+32 -6.86 19477.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 9.4% CJCQCQ <=> QYCCOC+OH 8.67E+24 -4.56 24128.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 10.3% CJCQCQ <=> C*COOH+CH2O+OH 4.05E+25 -4.20 29548.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.8% CJCQCQ <=> C*CCOOH+HO2 1.97E+33 -6.86 20421.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E-01% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.7% DUPLICATE ! !------------------------ C2.COOH + O2 System ----------------------------------- ! ! C.H2OOH immediately dissociates to CH2O+OH ! C2.COOH+O2 <=> CCQCQJ 9.52E+63 -16.37 15887.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 11.9% C2.COOH+O2 <=> QCCICDO+OH 3.49E+42 -9.67 16304.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.4E+00% ! Collider = !N2 ! AvgAbsErr: 1.9% MaxAbsErr: 5.6% DUPLICATE C2.COOH+O2 <=> CCIQCDO+OH 6.32E+20 -3.29 13956.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 9.6% DUPLICATE C2.COOH+O2 <=> CDCICQ+HO2 9.78E+35 -7.57 14979.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.1% MaxAbsErr: 6.5% C2.COOH+O2 <=> CCOJCOOJ+OH 9.00E+25 -4.07 14599.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 10.5% DUPLICATE C2.COOH+O2 <=> CJCQCQ 1.28E+73 -19.20 26583.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 14.4% C2.COOH+O2 <=> QCYCOC+OH 9.72E+54 -13.44 22821.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.7% C2.COOH+O2 <=> QYCCOC+OH 3.35E+36 -8.11 19520.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 13.4% C2.COOH+O2 <=> C*COOH+CH2O+OH 8.67E+30 -5.96 20667.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.8% C2.COOH+O2 <=> C*CCOOH+HO2 5.53E+52 -12.64 21500.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 9.8% DUPLICATE C2.COOH+O2 <=> CCQJCQ 1.18E+91 -24.69 31622.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 17.5% C2.COOH+O2 <=> QCCICDO+OH 7.79E+50 -13.17 26602.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 8.7% DUPLICATE C2.COOH+O2 <=> CCIQCDO+OH 3.24E+84 -22.65 35865.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 12.2% DUPLICATE C2.COOH+O2 <=> CC*COOH+HO2 1.02E+80 -21.25 34527.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.4% C2.COOH+O2 <=> C*CCOOH+HO2 4.19E+79 -21.03 34378.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.3% DUPLICATE C2.COOH+O2 <=> CC.COOH+O2 8.47E+76 -19.91 31767.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 7.6% C2.COOH+O2 <=> CCOJCOOJ+OH 3.76E+55 -13.77 26250.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 9.6% DUPLICATE !Dissociation reactions are duplicate to those from the CC.COOH+O2 system ! !--------------- CCOJCOOJ dissociation ---------------- ! !same as JOCCOOJ = CH2O+O + CH2O CCOJCOOJ <=> CH3CHO+CH2O+O 4.03E+46 -11.00 29023.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.1% ! !--------------- OJOCCCOJ dissociation ---------------- ! !same as JOCCOOJ = CH2O+O + CH2O as a first guess OJOCCCOJ <=> CH2O+C2H4+O2 4.03E+46 -11.00 29023.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 7.1% ! !---- C*CCO. Dissociation ----- including isomerization to C.YCOC and YC.CCO --------- ! !C2H3+CH2O = C*CCHO+H 1.0E+12 0.0 10000. !Est ! C2H3+CH2O <=> C*CCO. 9.26E+10 -1.28 5947.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 5.9% C2H3+CH2O <=> C*CCHO+H 1.78E+12 -0.08 10102.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E-01% ! Collider = !N2 ! AvgAbsErr: 1.4% MaxAbsErr: 4.6% C*CCO. <=> C*CCHO+H 1.42E+26 -5.22 12200.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.7% ! YC.CCO <=> C*CCO. 7.39E+52 -13.98 36840.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 10.7% YC.CCO <=> C2H3+CH2O 2.28E+31 -6.69 36152.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.1E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 10.6% YC.CCO <=> C*CCHO+H 1.79E+57 -13.88 41262.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 11.9% YC.CCO <=> C.YCOC 1.46E+67 -18.51 48956.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 9.5% ! C.YCOC <=> C*CCO. 7.18E+49 -13.04 37345.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 8.9% C.YCOC <=> C2H3+CH2O 2.99E+37 -8.36 39922.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.1% C.YCOC <=> C*CCHO+H 1.74E+56 -13.48 42731.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 10.1% ! !---- C*CCOOH dissociation from chemdis ---- ! !C*CC.+HO2 = C*CCO.+OH 1.8E+13 0.0 0.0 !EST C*CC.+HO2=C*CCO.+OH 9.60E+12 0.00 0. !TSA86 ! C*CCOOH <=> C*CCO.+OH 1.35E+67 -16.01 65269.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 12.0% C*CCOOH <=> C*CC.+HO2 2.21E+66 -16.35 74533.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.2E+00% ! Collider = !N2 ! AvgAbsErr: 5.5% MaxAbsErr: 15.7% C*CCOOH <=> C*CCHO+H2O 5.18E+65 -16.26 65655.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 12.1% ! !------------ CC*COOH dissociation ---------------------- ! C.*CC+HO2=CC*C*O+H+OH 3.00E+13 0.00 0. ! est !same as C*COOH = C*C*O+H + OH CC*COOH <=> CC*C*O+H+OH 7.52E+64 -15.62 59530.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 8.7% ! CC*C*O+OH=C2H5+CO2 1.70E+12 0.00 -1000. !EST from LLL CC*C*O+OH=CC.OH+CO 2.00E+12 0.00 -1000. !EST from LLL ! !------------ CDCICQ dissociation ---------------------- ! C*C.C+HO2=CH3+C*C*O+OH 3.00E+13 0.00 0. ! est !same as C*COOH = C*C*O+H + OH CDCICQ <=> CH3+C*C*O+OH 7.52E+64 -15.62 59530.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 8.7% ! !---- QCCICDO DISSOCIATION ---- ! !Product CC*OCO. written as CH3C.*O+CO CC*OC.+HO2=CH3C.*O+CH2O+OH 1.80E+13 0.00 0. !EST ! QCCICDO <=> CH3C.*O+CH2O+OH 2.47E+67 -16.06 65318.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 11.5% ! !---- CCICQCDO dissociation ---- ! CC.CHO+HO2=CCO.C*O+OH 1.80E+13 0.00 0. !EST ! CCIQCDO <=> CCO.C*O+OH 2.50E+68 -16.38 64887.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 11.1% ! !---- QCCCDO dissociation ---- ! C.CCHO+HO2=O*CCCO.+OH 1.80E+13 0.00 0. !est ! QCCCDO <=> O*CCCO.+OH 1.74E+68 -16.34 64629.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.6% MaxAbsErr: 11.4% ! !---------- CCO.C*O DISSOCIATION ! !SAME AS CCO. = CH2O+CH3 as a first guess CCO.C*O <=> CH3CHO+HCO 5.07E+36 -8.26 21124.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 13.1% ! ! !--------------- C.*C*O+O2 reactions ---------------- ! !!same as C2H3+O2 C.*C*O+O2<=>CO2+HCO 4.00E+21 -3.00 2400. C.*C*O+O2<=>CO+HCO+O 9.60E+13 0.00 12900. ! !4/16/03------------------ Rates from XMG -------------------- ! !--- Dispropornation rxns -------( Dahm's rule ) ! C*CC.+H<=>C*C*C+H2 1.00E+12 0.00 0. ! C2H3+H <=> C2H2+H2 2.00E+12 0.0 0.0 ! C2H5+H <=> C2H4+H2 3.00E+12 0.0 0.0 ! C2H5+CH3 <=> C2H4+CH4 3.00E+12 0.0 0.0 ! C2H5+C2H5 <=> C2H4+C2H6 3.00E+12 0.0 0.0 ! C2H3+CH3 <=> C2H2+CH4 2.00E+12 0.0 0.0 ! C2H3+C2H5 <=> C2H2+C2H6 2.00E+12 0.0 0.0 C*CC.+C2H5<=>C*C*C+C2H6 1.00E+12 0.00 0. C*CC.+C*CC.<=>C*C*C+C*CC 1.00E+12 0.00 0. C2H5+C*CC.<=>C2H4+C*CC 3.00E+12 0.00 0. C*CC.+CH3<=>C*C*C+CH4 1.00E+12 0.00 0. C2H5+C#CC.<=>C2H4+C*C*C 3.00E+12 0.00 0. ! C2H5+C2H3 <=> C2H4+C2H4 3.00E+12 0.0 0.0 ! ---below rxns were not in previous mech--- C*C.C+CH3<=>C*C*C+CH4 3.00E+12 0.00 0. C2H5+C#CC.<=>C2H4+C#CC 3.00E+12 0.00 0. C2H3+C2H3<=>C2H2+C2H4 2.00E+12 0.00 0. C*C.C+H<=>C#CC+H2 2.00E+12 0.00 0. C*C.C+H<=>C*C*C+H2 3.00E+12 0.00 0. C*C.C+CH3<=>C#CC+CH4 2.00E+12 0.00 0. C*C.C+C2H5<=>C#CC+C2H6 2.00E+12 0.00 0. C*C.C+C2H5<=>C*C*C+C2H6 3.00E+12 0.00 0. C*C.C+C2H3<=>C#CC+C2H4 2.00E+12 0.00 0. C*C.C+C2H3<=>C*C*C+C2H4 3.00E+12 0.00 0. C*C.C+C*CC.<=>C#CC+C*CC 2.00E+12 0.00 0. C*C.C+C*C.C<=>C#CC+C*CC 2.00E+12 0.00 0. C*C.C+C*C.C<=>C*C*C+C*CC 3.00E+12 0.00 0. CC#CC.+H<=>C*C*C*C+H2 3.00E+12 0.00 0. CC#CC.+CH3<=>C*C*C*C+CH4 3.00E+12 0.00 0. CC#CC.+C2H5<=>C*C*C*C+C2H6 3.00E+12 0.00 0. CC#CC.+C2H3<=>C*C*C*C+C2H4 3.00E+12 0.00 0. CC#CC.+C*CC.<=>C*C*C*C+C*CC 3.00E+12 0.00 0. CC#CC.+C*C.C<=>C*C*C*C+C*CC 3.00E+12 0.00 0. CC#CC.+C#CC.<=>C*C*C*C+C*C*C 3.00E+12 0.00 0. CC#CC.+C.*CC<=>C*C*C*C+C*CC 3.00E+12 0.00 0. CC#CC.+CC#CC.<=>C*C*C*C+CC#CC 3.00E+12 0.00 0. CC#CC.+CC#CC.<=>C*C*C*C+C*C*CC 3.00E+12 0.00 0. C*CC.+C#CC.<=>C*C*C+C#CC 1.00E+12 0.00 0. C*CC.+C#CC.<=>C*C*C+C*C*C 1.00E+12 0.00 0. C*CC.+C2H3<=>C*C*C+C2H4 1.00E+12 0.00 0. CCC.+C#CC.<=>C*CC+C#CC 2.00E+12 0.00 0. CCC.+H<=>C*CC+H2 2.00E+12 0.00 0. CCC.+CH3<=>C*CC+CH4 2.00E+12 0.00 0. CCC.+C2H5<=>C*CC+C2H6 2.00E+12 0.00 0. CCC.+C2H3<=>C*CC+C2H4 2.00E+12 0.00 0. C2H3+C*CC.<=>C2H2+C*CC 2.00E+12 0.00 0. ! !---------------- end of XMG rxns ------------------------------------------- ! !--- Additional Abstraction reactions --- estimated C.*CC+C*C*C=C*CC+C#CC. 4.11E+03 2.77 2654. !same as C2H3+C*C*C=C2H4+C#CC. C*C.C+C*C*C=C*CC+C#CC. 4.11E+03 2.77 3054. !From C2H3+C*C*C=C2H4+C#CC. C*CC.+C*C*C=C*CC+C#CC. 2.64E+04 2.51 11632. !From C2H5+C2H6=C2H6+C2H5 ! !---- C2H6 Dissociation ---- ! CH3+CH3 <=> C2H6 9.12E+40 -8.57 10419.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 7.6% CH3+CH3 <=> C2H5+H 1.32E+17 -1.29 16106.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E-01% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 13.9% C2H6 <=> C2H5+H 8.73E+50 -11.22 113188.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 14.5% ! !----- CCC Dissociation ---- ! CH3+C2H5 <=> CCC 1.16E+38 -7.59 9935.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 10.6% CH3+C2H5 <=> CCC.+H 3.16E+24 -3.15 25522.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 7.3% CH3+C2H5 <=> CC.C+H 3.11E+23 -3.07 23550.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 6.6% CCC <=> CCC.+H 7.91E+60 -13.69 117894.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 11.5% CCC <=> CC.C+H 5.55E+56 -12.66 113747.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 10.5% ! !----- CCCC Dissociation ----- updated Slagle total rate ! C2H5+C2H5 <=> CCCC 2.40E+41 -8.68 11656.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 8.1% MaxAbsErr: 21.5% C2H5+C2H5 <=> CH3+CCC. 2.63E+25 -3.00 23138.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+01% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 11.0% C2H5+C2H5 <=> CCCC.+H 3.42E+28 -4.31 32513.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.1% C2H5+C2H5 <=> CCC.C+H 1.49E+27 -4.04 30319.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 7.5% CCCC <=> CH3+CCC. 5.58E+44 -8.43 98137.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = !N2 ! AvgAbsErr: 8.4% MaxAbsErr: 22.1% CCCC <=> CCCC.+H 1.00E+65 -14.76 121000.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = !N2 ! AvgAbsErr: 9.9% MaxAbsErr: 23.2% CCCC <=> CCC.C+H 6.74E+59 -13.36 116028.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = !N2 ! AvgAbsErr: 10.1% MaxAbsErr: 24.6% ! !---------- i-CCCC Dissociation ------------ ! CH3+CC.C <=> C2CC.+H 1.99E+30 -4.95 26966.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.8E-01% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.1% CH3+CC.C <=> C3C.+H 9.05E+33 -6.47 26269.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.2% C3C <=> CH3+CC.C 7.34E+77 -17.93 110018.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = !N2 ! AvgAbsErr: 10.2% MaxAbsErr: 29.3% C3C <=> C2CC.+H 1.02E+89 -22.48 127051.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 11.7% MaxAbsErr: 26.0% C3C <=> C3C.+H 4.11E+85 -21.79 122293.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.7E+00% ! Collider = !N2 ! AvgAbsErr: 11.2% MaxAbsErr: 32.6% ! !------------- CH4 dissociation -------------------- ! !CH4 (+M) <=> CH3+H (+M) 1.00E+00 0.000 0.0 ! TCHEB / 300.0 2500.0 / PCHEB / 1.00E-03 1.00E+02 / ! CHEB/ 7 4 -2.8866E+01 2.1713E+00 -1.9531E-01 -7.5383E-02/ ! CHEB/ 3.2608E+01 3.1196E-01 1.7215E-01 5.1033E-02 -5.4475E-01/ ! CHEB/ 2.4812E-02 2.5591E-02 2.1678E-02 -2.5881E-01 -9.0010E-03/ ! CHEB/ -2.9911E-03 1.6878E-03 -1.2124E-01 -5.1217E-03 -4.1126E-03/ ! CHEB/ -1.3533E-03 -5.4162E-02 -3.7025E-03 -2.3704E-03 -1.8748E-03/ ! CHEB/ -2.3642E-02 -3.7283E-04 -1.4029E-03 -9.7601E-04/ !! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 7.6% ! !------- CCC. dissociation ----- ! CH3+C2H4 <=> C*CC+H 5.15E+25 -3.91 24590.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 9.1% DUPLICATE CH3+C2H4 <=> C*CC+H 9.95E+38 -7.66 34224.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.5% MaxAbsErr: 11.4% DUPLICATE ! CCC. <=> CH3+C2H4 3.49E+50 -11.73 43839.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 9.0% CCC. <=> C*CC+H 7.01E+51 -12.17 49366.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.3% DUPLICATE CCC. <=> CC.C 1.19E+73 -18.67 57474.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 13.6% CCC. <=> C*CC+H 1.02E+61 -14.66 58584.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 12.7% DUPLICATE CC.C <=> CH3+C2H4 9.08E+64 -15.62 63299.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 6.0% MaxAbsErr: 17.5% CC.C <=> C*CC+H 1.08E+63 -15.20 64329.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 19.0% DUPLICATE CC.C <=> C*CC+H 7.13E+57 -13.68 54764.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 13.1% DUPLICATE ! !------ CCCC. dissociation ------ ! C2H5+C2H4 <=> C*CCC+H 5.59E+29 -5.12 29714.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 13.5% DUPLICATE C2H5+C2H4 <=> CH3+C*CC 2.25E+49 -10.66 42011.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 6.5% MaxAbsErr: 19.8% C2H5+C2H4 <=> CC*CC+H 5.61E+49 -11.37 40794.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.4E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 18.8% C2H5+C2H4 <=> C*CCC+H 3.56E+46 -10.39 40556.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 18.8% DUPLICATE CCCC. <=> C2H5+C2H4 1.34E+51 -11.92 41302.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.1% CCCC. <=> C*CCC+H 1.07E+51 -11.95 48719.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 11.9% DUPLICATE CCCC. <=> CCC.C 1.56E+93 -25.27 62172.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.3E+00% ! Collider = !N2 ! AvgAbsErr: 7.7% MaxAbsErr: 18.9% CCCC. <=> CH3+C*CC 1.16E+71 -17.56 62326.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 7.3% MaxAbsErr: 20.2% CCCC. <=> CC*CC+H 9.00E+71 -18.48 61245.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 7.2% MaxAbsErr: 19.1% CCCC. <=> C*CCC+H 1.12E+68 -17.33 60673.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.7E+00% ! Collider = !N2 ! AvgAbsErr: 7.2% MaxAbsErr: 19.3% DUPLICATE CCC.C <=> C2H5+C2H4 8.96E+77 -20.05 66017.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.4% CCC.C <=> C*CCC+H 3.10E+68 -17.45 65039.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.1E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.8% DUPLICATE CCC.C <=> CH3+C*CC 7.28E+65 -16.11 50528.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.1E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 15.2% CCC.C <=> CC*CC+H 7.88E+71 -18.53 54932.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 15.1% CCC.C <=> C*CCC+H 1.11E+69 -17.66 56219.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 16.7% DUPLICATE ! !------- C3C. dissociation ------- ! CH3+C*CC <=> C2CC. 8.88E+52 -12.94 21925.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 9.7% CH3+C*CC <=> C2C*C+H 4.22E+28 -4.95 26735.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 12.1% DUPLICATE CH3+C*CC <=> C3C. 8.43E+77 -20.18 44202.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.2E+00% ! Collider = !N2 ! AvgAbsErr: 9.0% MaxAbsErr: 21.5% CH3+C*CC <=> C2C*C+H 1.79E+46 -9.85 38301.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 15.2% DUPLICATE C2CC. <=> C2C*C+H 3.72E+51 -12.34 47173.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 12.0% DUPLICATE C2CC. <=> C3C. 1.42E+82 -21.61 58628.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.4% MaxAbsErr: 14.7% C2CC. <=> C2C*C+H 1.11E+66 -16.21 59299.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.8E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 15.7% DUPLICATE C3C. <=> C2C*C+H 1.42E+71 -17.77 68684.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 8.3% MaxAbsErr: 21.9% DUPLICATE C3C. <=> C2C*C+H 6.27E+67 -16.56 58192.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.9% MaxAbsErr: 17.8% DUPLICATE ! !------------ C#CCC. dissociation ------------- ! C#CCC. <=> C#CC*C+H 3.84E+56 -13.29 51188.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 9.4% DUPLICATE C#CCC. <=> C2H+C2H4 3.84E+56 -13.29 51188.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 9.4% C#CCC. <=> C#CC.C 1.58E+77 -19.98 61562.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.4% MaxAbsErr: 13.0% C#CCC. <=> C#CC*C+H 1.14E+65 -15.99 62035.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 10.1% DUPLICATE C#CC.C <=> C#CC*C+H 1.86E+67 -16.04 78699.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.8% MaxAbsErr: 16.4% DUPLICATE C#CC.C <=> C2H+C2H4 9.39E+50 -11.76 81941.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 10.9% MaxAbsErr: 25.7% C#CC.C <=> C#CC*C+H 8.41E+52 -11.89 63297.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.7% DUPLICATE ! !------------------ C*CCC. dissociation ---------------- ! C2H3+C2H4 <=> C*CC*C+H 9.25E+32 -6.03 14086.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 13.1% DUPLICATE C2H3+C2H4 <=> C2H5+C2H2 4.18E+32 -6.02 17820.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.7E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.8% C2H3+C2H4 <=> C#CCC+H 4.96E+28 -5.04 18904.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 9.2% DUPLICATE C2H3+C2H4 <=> C*C*CC+H 1.21E+30 -5.22 23697.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 14.7% DUPLICATE C2H3+C2H4 <=> C*CC*C+H 6.70E+40 -8.14 24184.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 13.8% DUPLICATE C2H3+C2H4 <=> C#CCC+H 2.75E+37 -7.46 30154.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 11.4% DUPLICATE C2H3+C2H4 <=> C*C*CC+H 3.93E+38 -7.63 29915.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 11.5% DUPLICATE C*CCC. <=> C2H3+C2H4 1.65E+54 -12.57 51741.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 11.1% C*CCC. <=> C*CC*C+H 4.02E+50 -11.75 47821.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 10.9% DUPLICATE C*CCC. <=> C.*CCC 6.80E+61 -15.63 46612.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 8.4% C*CCC. <=> C2H5+C2H2 6.63E+60 -14.87 59144.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 13.5% C*CCC. <=> C#CCC+H 3.82E+58 -14.46 61711.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.4% MaxAbsErr: 11.7% DUPLICATE C*CCC. <=> C*CC.C 1.79E+80 -20.85 65493.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.0% MaxAbsErr: 17.4% C*CCC. <=> C*C*CC+H 1.19E+56 -13.54 65368.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 18.8% DUPLICATE C*CCC. <=> C*CC*C+H 2.75E+64 -15.61 64587.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.3% MaxAbsErr: 14.1% DUPLICATE C*CCC. <=> C*C.CC 9.33E+81 -21.53 73710.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 6.0% MaxAbsErr: 15.9% C*CCC. <=> C#CCC+H 2.44E+63 -15.70 72838.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.0% DUPLICATE C*CCC. <=> C*C*CC+H 4.47E+64 -15.93 72628.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.3% DUPLICATE C.*CCC <=> C2H3+C2H4 5.31E+47 -10.84 41438.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.0% MaxAbsErr: 11.0% C.*CCC <=> C*CC*C+H 1.10E+48 -11.15 40260.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 8.6% DUPLICATE C.*CCC <=> C2H5+C2H2 1.33E+35 -7.65 33711.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 18.4% C.*CCC <=> C#CCC+H 3.18E+31 -6.72 37140.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 12.4% DUPLICATE C.*CCC <=> C*CC.C 4.56E+73 -19.18 53895.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 11.3% C.*CCC <=> C*C*CC+H 3.62E+43 -10.07 50558.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 12.1% DUPLICATE C.*CCC <=> C*CC*C+H 1.04E+54 -12.77 50976.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.2% DUPLICATE C.*CCC <=> C*C.CC 4.66E+63 -16.48 53936.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 9.9% MaxAbsErr: 24.3% C.*CCC <=> C#CCC+H 1.63E+39 -8.79 50952.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.5E+00% ! Collider = !N2 ! AvgAbsErr: 7.5% MaxAbsErr: 21.6% DUPLICATE C.*CCC <=> C*C*CC+H 4.18E+40 -9.05 50881.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.6E+00% ! Collider = !N2 ! AvgAbsErr: 7.4% MaxAbsErr: 21.2% DUPLICATE C*CC.C <=> C2H3+C2H4 8.62E+69 -16.72 83705.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = !N2 ! AvgAbsErr: 8.4% MaxAbsErr: 20.0% C*CC.C <=> C*CC*C+H 4.79E+70 -17.13 83519.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.1E+00% ! Collider = !N2 ! AvgAbsErr: 8.3% MaxAbsErr: 19.8% DUPLICATE C*CC.C <=> C2H5+C2H2 8.04E+70 -17.45 86011.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.7% C*CC.C <=> C#CCC+H 1.50E+66 -16.35 85764.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2 ! AvgAbsErr: 7.9% MaxAbsErr: 19.6% DUPLICATE C*CC.C <=> C*C*CC+H 5.02E+61 -14.73 76408.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.1E+00% ! Collider = !N2 ! AvgAbsErr: 6.6% MaxAbsErr: 19.0% DUPLICATE C*CC.C <=> C*CC*C+H 2.17E+57 -13.14 64347.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.7E+00% ! Collider = !N2 ! AvgAbsErr: 6.0% MaxAbsErr: 16.2% DUPLICATE C*CC.C <=> C*C.CC 1.53E+76 -19.16 80250.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.3% MaxAbsErr: 16.5% C*CC.C <=> C#CCC+H 6.59E+68 -16.76 86351.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 7.8% MaxAbsErr: 19.7% DUPLICATE C*CC.C <=> C*C*CC+H 8.53E+70 -17.24 86688.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.3E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.8% DUPLICATE C*C.CC <=> C2H3+C2H4 2.38E+70 -17.30 67086.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 18.1% C*C.CC <=> C*CC*C+H 2.90E+71 -17.82 67230.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 18.2% DUPLICATE C*C.CC <=> C2H5+C2H2 2.63E+49 -11.58 56527.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.1E+00% ! Collider = !N2 ! AvgAbsErr: 17.1% MaxAbsErr: 47.5% C*C.CC <=> C#CCC+H 3.09E+39 -8.91 53396.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.8E+00% ! Collider = !N2 ! AvgAbsErr: 18.4% MaxAbsErr: 47.1% DUPLICATE C*C.CC <=> C*C*CC+H 7.16E+59 -14.59 60095.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = !N2 ! AvgAbsErr: 5.5% MaxAbsErr: 16.9% DUPLICATE C*C.CC <=> C*CC*C+H 7.31E+64 -15.63 58235.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.1E+00% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 16.6% DUPLICATE C*C.CC <=> C#CCC+H 2.61E+57 -13.85 52537.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.0% MaxAbsErr: 12.4% DUPLICATE C*C.CC <=> C*C*CC+H 2.65E+60 -14.58 53754.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 12.7% DUPLICATE ! !----------- CC*CC. dissociation ---------------- ! C#CC+CH3 <=> C*C*CC+H 8.84E+14 -0.87 20863.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 4.7% MaxAbsErr: 14.9% DUPLICATE C#CC+CH3 <=> C*C*CC+H 2.63E+20 -2.07 33318.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 10.0% DUPLICATE CC.*CC <=> C#CC+CH3 7.36E+49 -11.66 45497.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 10.8% CC.*CC <=> C*C*CC+H 5.06E+44 -10.03 48346.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 15.8% DUPLICATE CC.*CC <=> CC*CC. 6.04E+61 -14.94 50530.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 7.0% CC.*CC <=> C*C*CC+H 9.40E+35 -7.03 55052.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.8% DUPLICATE CC*CC. <=> C#CC+CH3 1.23E+53 -11.63 76531.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 15.6% CC*CC. <=> C*C*CC+H 9.69E+58 -13.30 81885.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.5E+00% ! Collider = !N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.1% DUPLICATE CC*CC. <=> C*C*CC+H 3.40E+42 -8.54 73417.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 6.4% MaxAbsErr: 19.5% DUPLICATE ! !-------------- C2C*C. dissociation ---------------- ! C#CC+CH3 <=> C*C*C+CH3 1.42E+28 -4.35 32579.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.8E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 9.3% C2C*C. <=> C#CC+CH3 2.12E+52 -12.36 41885.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 9.3% C2C*C. <=> C2.C*C 2.38E+62 -15.23 49601.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 6.3% C2C*C. <=> C*C*C+CH3 1.65E+38 -7.80 49741.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 7.3% C2.C*C <=> C#CC+CH3 7.71E+58 -13.29 78876.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.9E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 17.6% C2.C*C <=> C*C*C+CH3 3.62E+35 -6.70 61555.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.8E+00% ! Collider = !N2 ! AvgAbsErr: 5.8% MaxAbsErr: 19.2% ! !-------- C*CC. ------------ ! C2H2+CH3 <=> C#CC+H 2.15E+16 -1.49 16246.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 11.0% ! C*C*C+H <=> C*CC. 2.07E+41 -8.61 14164.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.1% DUPLICATE C*C*C+H <=> C*C.C 1.15E+45 -9.98 19051.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 9.0% DUPLICATE C*C*C+H <=> C#CC+H 1.74E+24 -3.12 16319.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.7% MaxAbsErr: 7.1% DUPLICATE C*C*C+H <=> C.*CC 1.93E+42 -9.29 17037.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 10.6% DUPLICATE C*C*C+H <=> C2H2+CH3 4.77E+23 -2.82 15456.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.9E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 8.5% C*C*C+H <=> C#CC+H 2.62E+22 -2.63 15538.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.2% DUPLICATE C*CC. <=> C*C.C 5.05E+56 -13.32 70873.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 9.7% C*CC. <=> C*C*C+H 5.64E+51 -11.43 76854.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 8.0% DUPLICATE C*CC. <=> C#CC+H 1.56E+46 -9.86 73408.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 6.4% DUPLICATE C*CC. <=> C.*CC 5.91E+57 -13.76 70471.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 7.4% C*CC. <=> C2H2+CH3 5.30E+45 -9.59 72167.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.2% MaxAbsErr: 6.4% C*CC. <=> C#CC+H 3.45E+46 -10.06 73460.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.0E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 7.6% DUPLICATE C*C.C <=> C*C*C+H 5.79E+47 -10.92 50836.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+00% ! Collider = !N2 ! AvgAbsErr: 6.1% MaxAbsErr: 15.6% DUPLICATE C*C.C <=> C#CC+H 1.78E+47 -10.88 47893.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.6% MaxAbsErr: 9.8% DUPLICATE C*C.C <=> C.*CC 8.38E+59 -14.83 56028.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.3E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.5% C*C.C <=> C2H2+CH3 2.22E+47 -10.51 55970.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 15.5% C*C.C <=> C#CC+H 4.31E+46 -10.54 56161.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 16.7% DUPLICATE C.*CC <=> C*C*C+H 1.20E+48 -10.95 54005.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 9.3% DUPLICATE C.*CC <=> C#CC+H 6.53E+45 -10.34 52730.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.5% MaxAbsErr: 16.3% DUPLICATE C.*CC <=> C2H2+CH3 1.27E+49 -11.40 44502.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 7.9% C.*CC <=> C#CC+H 2.25E+46 -10.82 45102.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.1% DUPLICATE ! !---------- C*CCC ----------------- ! C*CC.+CH3 <=> C2H3+C2H5 6.85E+26 -3.45 34269.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 9.4% C*CC.+CH3 <=> C*CC.C+H 2.35E+21 -2.24 25269.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+01% ! Collider = !N2 ! AvgAbsErr: 2.6% MaxAbsErr: 8.1% C*CC.+CH3 <=> C*C.CC+H 1.94E+24 -3.08 42409.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 5.1% MaxAbsErr: 15.1% C*CCC <=> C2H3+C2H5 1.84E+66 -15.26 116413.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.2E+00% ! Collider = !N2 ! AvgAbsErr: 6.5% MaxAbsErr: 18.7% C*CCC <=> C*CC.+CH3 2.15E+38 -6.86 83495.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 5.6% MaxAbsErr: 18.0% C*CCC <=> C*CC.C+H 3.94E+53 -11.85 101543.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.1% C*CCC <=> C*C.CC+H 2.92E+61 -14.34 124623.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.3E+00% ! Collider = !N2 ! AvgAbsErr: 6.4% MaxAbsErr: 17.4% ! !------------- C*C*CC ------------------ ! C#CC.+CH3 <=> C*C*CC 1.00E+37 -7.27 9487.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.0% C#CC.+CH3 <=> CC#CC.+H 2.41E+22 -2.49 21047.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.3% MaxAbsErr: 6.9% DUPLICATE C*C*CC <=> CC#CC.+H 1.45E+52 -11.31 99445.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.0% ! !------------------ CC#CC ----------------- ! C#CC.+CH3 <=> CC#CC 1.32E+40 -8.24 10604.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 3.0% MaxAbsErr: 8.9% C#CC.+CH3 <=> CC#CC.+H 1.47E+24 -3.09 20483.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 6.5% DUPLICATE CC#CC <=> CC#CC.+H 7.88E+55 -12.32 104755.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 9.7% ! !---------------------- C*C*C ----------------- ! in rxn below reactant C*C*C. is written as C#CC. ! C#CC.+H <=> CH2+C2H2 2.19E+15 -0.64 13465.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.8E-01% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 7.6% C#CC.+H <=> C2H+CH3 1.10E+16 -0.71 33718.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.4% C*C*C <=> C#CC.+H 1.74E+45 -9.05 97273.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 10.1% DUPLICATE C*C*C <=> CH2+C2H2 5.79E+45 -10.00 107474.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 8.4% C*C*C <=> C#CC 1.02E+35 -6.45 72704.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.8% MaxAbsErr: 8.7% C*C*C <=> C#CC.+H 4.82E+46 -9.61 99363.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.3% MaxAbsErr: 12.6% DUPLICATE C*C*C <=> C2H+CH3 1.80E+39 -8.29 126367.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 13.9% C#CC <=> C#CC.+H 2.04E+49 -10.15 103640.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.0E+00% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 12.4% DUPLICATE C#CC <=> CH2+C2H2 3.97E+49 -11.10 112701.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 18.5% C#CC <=> C#CC.+H 1.49E+44 -8.87 100081.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 8.7% DUPLICATE C#CC <=> C2H+CH3 1.49E+44 -8.87 100081.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.2% MaxAbsErr: 8.7% ! !----------------- C*CC ------------------ ! C2H3+CH3 <=> C*CC 1.22E+42 -8.76 11348.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 10.8% C2H3+CH3 <=> C*CC.+H 4.25E+24 -3.07 11635.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.7E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 6.3% C2H3+CH3 <=> C*C.C+H 9.97E+20 -2.40 18010.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.3E+00% ! Collider = !N2 ! AvgAbsErr: 2.9% MaxAbsErr: 9.1% C2H3+CH3 <=> C.*CC+H 1.00E+21 -2.36 19357.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.6E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 10.4% C*CC <=> C*CC.+H 1.37E+30 -4.46 94589.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.1% C*CC <=> C*C.C+H 4.84E+52 -11.52 122185.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = !N2 ! AvgAbsErr: 3.9% MaxAbsErr: 10.2% C*CC <=> C.*CC+H 3.50E+54 -12.07 124974.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.9E+00% ! Collider = !N2 ! AvgAbsErr: 4.1% MaxAbsErr: 12.0% ! !------------------ C#CC.+C2H2 -------------- ! C#CC.+C2H2 <=> C#CCC*C. 3.54E+28 -5.96 9131.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.5E+00% ! Collider = !N2 ! AvgAbsErr: 3.8% MaxAbsErr: 11.7% C#CC.+C2H2 <=> C#CCC#C+H 2.78E+10 0.19 24846.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.5% MaxAbsErr: 6.6% C#CC.+C2H2 <=> CY13PD1. 1.04E+49 -11.93 19017.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 9.7% MaxAbsErr: 21.8% C#CC.+C2H2 <=> CY13PD5. 4.70E+52 -12.20 26679.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.1E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.9% C#CCC*C. <=> C#CCC#C+H 5.09E+10 -1.23 29612.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.4E+00% ! Collider = !N2 ! AvgAbsErr: 3.7% MaxAbsErr: 8.2% C#CCC*C. <=> CY13PD1. 1.49E+68 -18.40 28437.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.4E+00% ! Collider = !N2 ! AvgAbsErr: 8.4% MaxAbsErr: 21.2% C#CCC*C. <=> CY13PD5. 1.00E+56 -14.06 29246.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+00% ! Collider = !N2 ! AvgAbsErr: 5.2% MaxAbsErr: 16.6% CY13PD1. <=> C#CCC#C+H 1.36E+56 -12.85 67058.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.9E+00% ! Collider = !N2 ! AvgAbsErr: 9.8% MaxAbsErr: 22.6% CY13PD1. <=> CY13PD5. 2.04E+53 -12.30 49509.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.2E+00% ! Collider = !N2 ! AvgAbsErr: 2.4% MaxAbsErr: 7.3% CY13PD5. <=> C#CCC#C+H 1.18E+64 -14.12 106456.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.4E+00% ! Collider = !N2 ! AvgAbsErr: 7.6% MaxAbsErr: 19.3% ! !----------------- C*CC.+C2H2 --------------- ! C*CC.+C2H2 <=> C*CCC*C. 4.88E+12 -1.52 2644.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.8% MaxAbsErr: 13.1% C*CC.+C2H2 <=> C#CCC*C+H 1.60E+04 2.14 25608.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.2E+01% ! Collider = !N2 ! AvgAbsErr: 20.9% MaxAbsErr: 78.3% C*CC.+C2H2 <=> CYPENE4. 5.38E+59 -15.04 28079.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.4E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 14.4% C*CC.+C2H2 <=> CY13PD+H 1.76E+33 -6.42 24524.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.1% MaxAbsErr: 14.0% C*CCC*C. <=> C#CCC*C+H 7.97E+13 -1.58 10753.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.2E+00% ! Collider = !N2 ! AvgAbsErr: 4.9% MaxAbsErr: 13.3% C*CCC*C. <=> CYPENE4. 2.72E+59 -15.25 27550.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.2E+00% ! Collider = !N2 ! AvgAbsErr: 3.4% MaxAbsErr: 9.2% C*CCC*C. <=> CY13PD+H 7.77E+31 -6.54 23113.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+00% ! Collider = !N2 ! AvgAbsErr: 3.3% MaxAbsErr: 12.1% CYPENE4. <=> C#CCC*C+H 4.89E+64 -15.42 69755.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 5.0E+00% ! Collider = !N2 ! AvgAbsErr: 5.4% MaxAbsErr: 14.1% CYPENE4. <=> CY13PD+H 2.59E+43 -9.39 47662.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 6.4E+00% ! Collider = !N2 ! AvgAbsErr: 5.9% MaxAbsErr: 15.7% ! !----------------- CY13PD dissoc ------------- ! CY13PD <=> CY13PD5.+H 4.00E+41 -7.52 97566.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = !N2 ! AvgAbsErr: 4.2% MaxAbsErr: 11.4% CY13PD <=> CY13PD1.+H 7.85E+61 -14.18 125541.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.6E+00% ! Collider = !N2 ! AvgAbsErr: 5.7% MaxAbsErr: 17.1% ! !----------- Propargyl Recombination (HHC) -------------------------------- ! C#CC.+C#CC. <=> C#CCCC#C 4.82E+55 -13.12 16197.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.7E+00% ! Collider = N2 ! AvgAbsErr: 3.9% MaxAbsErr: 10.3% DUPLICATE C#CC.+C#CC. <=> C*C*CC*V 5.15E+59 -14.22 24558.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = N2 ! AvgAbsErr: 5.7% MaxAbsErr: 17.7% DUPLICATE C#CC.+C#CC. <=> ME2CYBE 2.22E+79 -20.48 34093.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.9E+00% ! Collider = N2 ! AvgAbsErr: 10.1% MaxAbsErr: 27.0% DUPLICATE C#CC.+C#CC. <=> FULVENE: 4.79E+35 -7.96 19436.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = N2 ! AvgAbsErr: 6.6% MaxAbsErr: 20.1% DUPLICATE C#CC.+C#CC. <=> FULVENE 6.00E+70 -17.25 36451.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+01% ! Collider = N2 ! AvgAbsErr: 10.2% MaxAbsErr: 24.5% DUPLICATE C#CC.+C#CC. <=> BENZENE 4.96E+52 -11.74 35181.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.2E+01% ! Collider = N2 ! AvgAbsErr: 6.7% MaxAbsErr: 19.9% DUPLICATE C#CC.+C#CC. <=> BENZYNE+H2 1.09E+32 -6.00 35366.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = N2 ! AvgAbsErr: 6.8% MaxAbsErr: 16.0% DUPLICATE C#CC.+C#CC. <=> CYC6H5.+H 3.18E+37 -7.13 35015.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+01% ! Collider = N2 ! AvgAbsErr: 6.5% MaxAbsErr: 15.7% DUPLICATE C#CCCC#C <=> C*C*CC*V 2.26E+27 -4.79 44005.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.7E+00% ! Collider = N2 ! AvgAbsErr: 2.8% MaxAbsErr: 9.4% C#CCCC#C <=> ME2CYBE 9.34E+63 -15.74 66853.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.3E+01% ! Collider = N2 ! AvgAbsErr: 10.3% MaxAbsErr: 24.1% C#CCCC#C <=> FULVENE: 1.09E+10 -0.42 48492.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.7E+01% ! Collider = N2 ! AvgAbsErr: 5.0% MaxAbsErr: 17.7% C#CCCC#C <=> FULVENE 1.00E+38 -7.47 64191.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.3E+01% ! Collider = N2 ! AvgAbsErr: 8.0% MaxAbsErr: 21.7% C#CCCC#C <=> BENZENE 7.85E+26 -3.93 70897.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.8E+01% ! Collider = N2 ! AvgAbsErr: 4.3% MaxAbsErr: 14.6% C#CCCC#C <=> BENZYNE+H2 9.84E+27 -4.64 85546.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+01% ! Collider = N2 ! AvgAbsErr: 5.2% MaxAbsErr: 16.7% C#CCCC#C <=> CYC6H5.+H 8.31E+28 -4.40 82539.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+01% ! Collider = N2 ! AvgAbsErr: 5.0% MaxAbsErr: 17.0% C*C*CC*V <=> ME2CYBE 1.60E+58 -14.16 50879.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.9E+00% ! Collider = N2 ! AvgAbsErr: 5.6% MaxAbsErr: 16.6% C*C*CC*V <=> FULVENE: 1.20E+08 -0.21 35559.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = N2 ! AvgAbsErr: 4.5% MaxAbsErr: 11.1% C*C*CC*V <=> FULVENE 3.15E+26 -4.41 47711.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.3E+00% ! Collider = N2 ! AvgAbsErr: 4.1% MaxAbsErr: 12.7% C*C*CC*V <=> BENZENE 3.23E+02 3.02 51779.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+01% ! Collider = N2 ! AvgAbsErr: 6.3% MaxAbsErr: 15.8% C*C*CC*V <=> BENZYNE+H2 1.06E+04 2.51 72050.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+01% ! Collider = N2 ! AvgAbsErr: 6.9% MaxAbsErr: 20.1% C*C*CC*V <=> CYC6H5.+H 5.33E+02 3.33 66934.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+01% ! Collider = N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.6% ME2CYBE <=> FULVENE: 3.57E+44 -10.19 74577.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.1E+01% ! Collider = N2 ! AvgAbsErr: 8.5% MaxAbsErr: 23.0% ME2CYBE <=> FULVENE 1.37E+64 -14.77 86595.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = N2 ! AvgAbsErr: 10.9% MaxAbsErr: 24.2% ME2CYBE <=> BENZENE 5.56E+39 -7.39 87990.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+01% ! Collider = N2 ! AvgAbsErr: 5.2% MaxAbsErr: 13.1% ME2CYBE <=> BENZYNE+H2 8.82E+28 -4.44 100020.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.8E+01% ! Collider = N2 ! AvgAbsErr: 5.1% MaxAbsErr: 15.0% ME2CYBE <=> CYC6H5.+H 2.23E+30 -4.39 96553.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.9E+01% ! Collider = N2 ! AvgAbsErr: 5.1% MaxAbsErr: 13.6% FULVENE: <=> FULVENE 1.16E+14 -1.69 3903.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.5E+00% ! Collider = N2 ! AvgAbsErr: 5.6% MaxAbsErr: 14.0% FULVENE: <=> BENZENE 3.51E-42 15.28 1702.4 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.0E+01% ! Collider = N2 ! AvgAbsErr: 9.6% MaxAbsErr: 22.8% FULVENE: <=> BENZYNE+H2 4.89E-45 16.63 28919.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+01% ! Collider = N2 ! AvgAbsErr: 7.5% MaxAbsErr: 20.5% FULVENE: <=> CYC6H5.+H 1.77E-50 18.54 20019.7 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 3.2E+01% ! Collider = N2 ! AvgAbsErr: 7.8% MaxAbsErr: 20.1% FULVENE <=> BENZENE 4.31E+15 -0.62 75929.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.0E+00% ! Collider = N2 ! AvgAbsErr: 3.9% MaxAbsErr: 13.3% FULVENE <=> BENZYNE+H2 1.11E-12 7.89 95123.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.5E+01% ! Collider = N2 ! AvgAbsErr: 7.9% MaxAbsErr: 20.7% FULVENE <=> CYC6H5.+H 1.22E-19 10.22 84187.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.4E+01% ! Collider = N2 ! AvgAbsErr: 7.2% MaxAbsErr: 19.6% BENZENE <=> BENZYNE+H2 5.92E+16 -0.43 124495.2 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 9.5E+00% ! Collider = N2 ! AvgAbsErr: 4.3% MaxAbsErr: 11.7% BENZENE <=> CYC6H5.+H 3.57E+17 -0.47 113407.5 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = N2 ! AvgAbsErr: 4.0% MaxAbsErr: 11.2% ! C#CC.+C#CC. <=> C#CCCC#C 1.09E+65 -15.91 27281.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 8.1E+00% ! Collider = N2 ! AvgAbsErr: 6.2% MaxAbsErr: 19.3% DUPLICATE C#CC.+C#CC. <=> C*C*CC*V 3.49E+48 -11.04 13850.8 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.6E+00% ! Collider = N2 ! AvgAbsErr: 3.3% MaxAbsErr: 9.2% DUPLICATE C#CC.+C#CC. <=> ME2CYBE 3.31E+69 -17.71 23917.3 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 4.9E+00% ! Collider = N2 ! AvgAbsErr: 8.5% MaxAbsErr: 21.2% DUPLICATE C#CC.+C#CC. <=> FULVENE: 5.13E+19 -3.26 7470.9 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 7.3E+00% ! Collider = N2 ! AvgAbsErr: 4.7% MaxAbsErr: 13.5% DUPLICATE C#CC.+C#CC. <=> FULVENE 1.52E+59 -13.86 26476.6 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.4E+01% ! Collider = N2 ! AvgAbsErr: 8.6% MaxAbsErr: 20.0% DUPLICATE C#CC.+C#CC. <=> BENZENE 1.63E+44 -9.20 27574.0 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 2.1E+01% ! Collider = N2 ! AvgAbsErr: 6.3% MaxAbsErr: 16.3% DUPLICATE C#CC.+C#CC. <=> BENZYNE+H2 8.77E+23 -3.32 30025.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.5E+01% ! Collider = N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.9% DUPLICATE C#CC.+C#CC. <=> CYC6H5.+H 2.72E+29 -4.50 29299.1 ! 1.00E+00 ATM, Tfit: 5.00E+02- 1.50E+03K, Avg ERR= 1.6E+01% ! Collider = N2 ! AvgAbsErr: 6.8% MaxAbsErr: 19.0% DUPLICATE ! !------------------------ end 4/16/03 updates -------------------------------------------------- ! ! GENERATED 9/25/98 FROM MECHANISM--ONLY CHANGED WERE REARRANGING ROWS TO GROUP SPECIES TOGETHER ! removed disproportionaltion rxns and those involving nitrogen species ! ****************H ATOM ABSTRACTION*************** CHD14+H=CYC6H7+H2 5.89E+08 1.50 -385. ! EST (SEC. RESON.) CHD13+H=CYC6H7+H2 5.89E+08 1.50 -213. ! EST (SEC. RESON.) ! CC7H1013+H = CC7H913A.+H2 5.89E+08 1.50 -205 ! EST (SEC. RESON.) C*CCC*C+H=C*CC.C*C+H2 2.95E+08 1.50 -377. ! EST (SEC. RESON.) ! CY13PD+H = CY13PD5.+H2 2.95E+08 1.50 1610 ! est (sec. reson.) CY13PD+H=CY13PD5.+H2 2.95E+08 1.50 1410. ! est (sec. reson.) C#CCC*C+H=C#CC.C*C+H2 2.95E+08 1.50 430. ! EST (SEC. RESON.) CYC6H10+H=CYC6H9A+H2 5.89E+08 1.50 1742. ! EST (SEC. RESON.) ! INDENE+H = INDENE.+H2 2.95E+08 1.50 1742 ! EST (SEC. RESON.) ! C*CCCC*C+H = C*CCC.C*C+H2 5.89E+08 1.50 2220 ! EST (SEC. RESON.) CYC5H8+H=CYPENE3.+H2 5.89E+08 1.50 2220. ! EST (SEC. RESON.) ! C#CCCC*C+H = C#CCC.C*C+H2 2.95E+08 1.50 2220 ! EST (SEC. RESON.) C#CCC#C+H=C#CC.C#C+H2 2.95E+08 1.50 573. ! EST (SEC. RESON.) C*CCC+H=C*CC.C+H2 2.95E+08 1.50 2220. ! EST (SEC. RESON.) CH3CHO+H=CH3C.*O+H2 2.40E+08 1.50 2572. ! EST SP2 CC*CC+H=C*CC.C+H2 8.84E+08 1.50 4067. ! EST (RESON.) ! C#CCCC*C+H = C#CC.CC*C+H2 2.95E+08 1.50 2598 ! EST (SEC. RESON.) C#CCCC#C+H=C#CCC.C#C+H2 5.89E+08 1.50 2598. ! EST (SEC. RESON.) C#CCC+H=C#CC.C+H2 2.95E+08 1.50 2598. ! EST (SEC. RESON.) C*C*CC+H=CC#CC.+H2 1.47E+08 1.50 2126. ! EST (SEC. RESON.) C2C*C+H=C2.C*C+H2 8.84E+08 1.50 3929. ! EST (RESON.) C*CC+H=C*CC.+H2 4.42E+08 1.50 3938. !MOD. TSANG ! H2O2+H = HO2+H2 8.00E+08 1.50 6218 ! FROM REV. CH2O+H=HCO+H2 4.80E+08 1.50 2572. ! EST (SP2) C*C*C+H=C#CC.+H2 5.89E+08 1.50 3594. ! EST (RESON.) C#CC+H=C#CC.+H2 4.42E+08 1.50 4253. ! EST (RESON.) C*C*CC+H=C#CC.C+H2 2.95E+08 1.50 2787. ! EST (SEC. RESON.) CC#CC+H=CC#CC.+H2 8.84E+08 1.50 4253. ! EST (RESON.) ! CYC6H5C+H = CYC6H5C.+H2 4.42E+08 1.50 4145 ! EST (RESON.) C*C*CC+H=C*CC.*C+H2 4.42E+08 1.50 4072. ! EST (RESON.) CC*OC+H=CC*OC.+H2 1.15E+09 1.50 5608. ! PRIM. PART. RESON. CH3CHO+H=C.CHO+H2 5.76E+08 1.50 5608. ! PRIM. PART. RESON. C3C+H=C3C.+H2 2.40E+08 1.50 4422. ! EST SP3 C#CC*C+H=C#CC.*C+H2 1.47E+08 1.50 8548. ! EST (VINYLLIC SEC RES.) CH3OH+H=C.H2OH+H2 6.21E+08 1.50 6173. ! PRIM. PART. RESON. CCCC+H=CCC.C+H2 9.60E+08 1.50 5690. ! EST SP3 CCC+H=CC.C+H2 4.80E+08 1.50 5690. ! EST SP3 ! CC7H1013+H = CC7H913S.+H2 4.80E+08 1.50 5462 ! EST SP3 C*CC*C+H=C*CC.*C+H2 2.95E+08 1.50 8548. ! EST (VINYLLIC SEC RES.) CCCC+H=CCCC.+H2 1.44E+09 1.50 7412. ! EST SP3 C2H6+H=C2H5+H2 1.44E+09 1.50 7412. !BAULCH CCC+H=CCC.+H2 1.44E+09 1.50 7412. ! EST SP3 C3C+H=C2CC.+H2 2.16E+09 1.50 7412. ! EST SP3 C*CCC+H=C*CCC.+H2 7.20E+08 1.50 7412. ! EST SP3 CH3OH+H=CH3O.+H2 2.40E+08 1.50 9336. ! EST SP3 ! H2+H = H+H2 4.80E+08 1.50 9427 ! EST SP3 SELF RXN CH4+H=CH3+H2 9.60E+08 1.50 9830. ! EST SP3 C*C*O+H=C.*C*O+H2 2.95E+08 1.50 9832. ! EST (RESON) ! C*CCCC*C+H = C*CCCC.*C+H2 4.80E+08 1.50 10572 ! EST SP2 ! C#CCCC*C+H = C#CCCC.*C+H2 2.40E+08 1.50 10572 ! EST SP2 ! CC7H1013+H = CC7H913V.+H2 9.60E+08 1.50 10568 ! EST SP2 C*CC+H=C*C.C+H2 2.40E+08 1.50 10572. ! EST SP2 CY13PD+H=CY13PD1.+H2 4.80E+08 1.50 10572. ! EST SP2 ! CY13PD+H = CY13PD2.+H2 4.80E+08 1.50 10572 ! EST SP2 CC*CC+H=CC.*CC+H2 4.80E+08 1.50 10572. ! EST SP2 C*CCC+H=C*C.CC+H2 2.40E+08 1.50 10576. ! EST SP2 C2H4+H=C2H3+H2 9.60E+08 1.50 11452. ! EST SP2 C#CC*C+H=C#CC*C.+H2 4.80E+08 1.50 11452. ! EST SP2 ! C*CCCC*C+H = C*CCCC*C.+H2 9.60E+08 1.50 11452 ! EST SP2 C2C*C+H=C2C*C.+H2 4.80E+08 1.50 11452. ! EST SP2 ! C#CCCC*C+H = C#CCCC*C.+H2 4.80E+08 1.50 11452 ! EST SP2 C*CC*C+H=C*CC*C.+H2 9.60E+08 1.50 11452. ! EST SP2 C*CC+H=C.*CC+H2 4.80E+08 1.50 11452. ! EST SP2 C*CCC+H=C.*CCC+H2 4.80E+08 1.50 11452. ! EST SP2 BENZENE+H=CYC6H5.+H2 1.44E+09 1.50 12172. ! EST SP2 ! H2O+H = OH+H2 4.80E+08 1.50 19294 ! EST (SP3)--USE REVERSE ! C#CC#C+H = C#CC#C.+H2 4.80E+08 1.50 27952 ! SAME AS C2H2 ! C2H2+H = C2H+H2 4.80E+08 1.50 27952 ! EST SP3 (USE REV.) C*CCHO+H=C*CC.*O+H2 2.40E+08 1.50 2540. ! EST SP2 ! CCCCCCCC+H = CCCCCCC.C+H2 9.60E+08 1.50 5690 ! EST SP3 ! CCCCCCCC+H = CCCCCC.CC+H2 9.60E+08 1.50 5690 ! EST SP3 ! CCCCCCCC+H = CCCCC.CCC+H2 9.60E+08 1.50 5690 ! EST SP3 ! CCCCCCCC+H = CCCCCCCC.+H2 1.44E+09 1.50 7412 ! EST SP3 ! NC4OCCCC+H = NC4OCCCC.+H2 1.44E+09 1.50 7412 ! EST SP3 ! NC4OCCCC+H = NC4OCCC.C+H2 9.60E+08 1.50 5690 ! EST SP3 ! NC4OCCCC+H = NC4OCC.CC+H2 9.60E+08 1.50 5690 ! EST SP3 ! NC4OCCCC+H = NC4OC.CCC+H2 8.32E+08 1.50 4488 ! SEC. PART. RESON. CCOH+H=C.COH+H2 7.20E+08 1.50 7412. ! EST SP3 CCOH+H=CC.OH+H2 4.16E+08 1.50 4488. ! SEC. PART. RESON. CCOH+H=CCO.+H2 2.40E+08 1.50 9336. ! EST SP3 COC+H=COC.+H2 1.24E+09 1.50 6173. ! PRIM. PART. RESON. CCCHO+H=CCC.*O+H2 2.40E+08 1.50 2572. ! EST SP2 CCCHO+H=CC.CHO+H2 3.85E+08 1.50 3921. ! SEC. PART. RESON. CCCHO+H=C.CCHO+H2 7.20E+08 1.50 7412. ! EST SP3 CCCCHO+H=CCCC.*O+H2 2.40E+08 1.50 2572. ! EST SP2 CCCCHO+H=CCC.C*O+H2 3.85E+08 1.50 3921. ! SEC. PART. RESON. CCCCHO+H=CC.CC*O+H2 4.80E+08 1.50 5690. ! EST SP3 CCCCHO+H=C.CCC*O+H2 7.20E+08 1.50 7412. ! EST SP3 ! CCYC2O+H = CCYC.CO+H2 2.08E+08 1.50 4488 ! SEC. PART. RESON. ! CCYC2O+H = CCYCC.O+H2 4.16E+08 1.50 4488 ! SEC. PART. RESON. ! CCYC2O+H = C.CYC2O+H2 7.20E+08 1.50 7412 ! EST SP3 CCCCCC+H=CCCCCC.+H2 1.44E+09 1.50 7412. ! EST SP3 CCCCCC+H=CCCCC.C+H2 9.60E+08 1.50 5690. ! EST SP3 CCCCCC+H=CCCC.CC+H2 9.60E+08 1.50 5690. ! EST SP3 C2CCC2+H=C2CCC2.+H2 2.88E+09 1.50 7412. ! EST SP3 C2CCC2+H=C2CC.C2+H2 4.80E+08 1.50 4422. ! EST SP3 CYC6H12+H=CYC6H11+H2 2.88E+09 1.50 5462. ! EST SP3 C*COH+H=C.CHO+H2 1.42E+08 1.50 2012. ! SEC. PART. RESON. ! C*COH+H = CH2*C.OH+H2 1.47E+08 1.50 9898 ! EST (RESON) ! C*COH+H = C.*COH+H2 4.80E+08 1.50 11452 ! EST SP2 C*CCC2+H=C*CC.C2+H2 1.47E+08 1.50 885. ! EST (TERT. RESON.) C*CCC2+H=C*CCC2.+H2 1.44E+09 1.50 7412. ! EST SP3 C*CCC2+H=C.*CCC2+H2 4.80E+08 1.50 11452. ! EST SP2 C*CCC2+H=C*C.CC2+H2 2.40E+08 1.50 10572. ! EST SP2 C2C*CC+H=C*CC.C2+H2 4.42E+08 1.50 3886. ! EST (RESON.) C2C*CC+H=CC*CC2.+H2 8.84E+08 1.50 3929. ! EST (RESON.) C2C*CC+H=C2C*C.C+H2 2.40E+08 1.50 10572. ! EST SP2 C*CC2*C+H=C*CC2.*C+H2 4.42E+08 1.50 3929. ! EST (RESON.) C*CC2*C+H=C*C.C2*C+H2 1.47E+08 1.50 8548. ! EST (VINYLLIC SEC RES.) C*CC2*C+H=C.*CC2*C+H2 4.80E+08 1.50 11452. ! EST SP2 C*CC2*C+H=C*CC2*C.+H2 4.80E+08 1.50 11452. ! EST SP2 C*CCCC+H=C*CC.CC+H2 2.95E+08 1.50 2220. ! EST (SEC. RESON.) C*CCCC+H=C*CCC.C+H2 4.80E+08 1.50 5690. ! EST SP3 C*CCCC+H=C*CCCC.+H2 7.20E+08 1.50 7412. ! EST SP3 CYC5H10+H=CYC5H9.+H2 2.40E+09 1.50 5690. ! EST SP3 ! CC*CCC+H = CC*CCC.+H2 7.20E+08 1.50 7412 ! EST SP3 ! CC*CCC+H = CC*CC.C+H2 2.95E+08 1.50 2220 ! EST (SEC. RESON.) ! CC*CCC+H = C.C*CCC+H2 4.42E+08 1.50 3929 ! EST (RESON.) ! CC*CCC+H = CC.*CCC+H2 2.40E+08 1.50 10572 ! EST SP2 ! CC*CCC+H = CC*C.CC+H2 2.40E+08 1.50 10572 ! EST SP2 MECY24PD+H=MEC24PD1.+H2 1.47E+08 1.50 168. ! EST (SEC. RESON.) MECY24PD+H=ME.CY24PD+H2 7.20E+08 1.50 7412. ! EST SP3 !from c6h6.mec: C#CC*CC#C+H=C#CV.C#C+H2 2.95E+08 1.50 8543. ! est (vinyllic sec res.) C*C*CC*V+H=AC*C*C.+H2 5.89E+08 1.50 3605. ! est (reson.) C*C*CC*V+H=AC.*C*C+H2 2.95E+08 1.50 2598. ! est (sec. reson.) C*C*CCC#C+H=AC*C*C.+H2 2.95E+08 1.50 1305. ! est (sec. reson.) C*C*CCC#C+H=C*C*C.CE+H2 1.47E+08 1.50 2598. ! est (sec. reson.) C*C*CCC#C+H=C#CCC.C#C+H2 2.95E+08 1.50 2660. ! est (sec. reson.) C#CC#CC*C+H=C#CC#CV.+H2 4.80E+08 1.50 11452. ! est sp2 C#CC#CC*C+H=V*V*V.+H2 1.47E+08 1.50 8556. ! est (vinyllic sec res.) C#CC*C*V+H=C#CV.C#C+H2 2.95E+08 1.50 4072. ! est (reson.) C#CC*C*V+H=V*V*V.+H2 1.47E+08 1.50 3912. ! est (vinyllic sec res.) C*C*C*C*V+H=V*V*V.+H2 5.89E+08 1.50 -558. ! est (reson.) FULVENE+H=CYC5V.+H2 4.80E+08 1.50 11452. ! est sp2 FULVENE+H=CYC52.V+H2 4.80E+08 1.50 10572. ! est sp2 FULVENE+H=CYC53.V+H2 4.80E+08 1.50 10572. ! est sp2 ME2CYBE+H=ME2.CYBE+H2 9.60E+08 1.50 11452. ! est sp2 ME2CYBE+H=ME2CYBE.+H2 4.80E+08 1.50 10572. ! est sp2 V(C#C)V+H=V(E)C*C.+H2 4.80E+08 1.50 11452. ! est sp2 V(C#C)V+H=V(E)C.*C+H2 1.47E+08 1.50 8548. ! est (vinyllic sec res.) V(C#C)V+H=VC(E)*C.+H2 4.80E+08 1.50 11452. ! est sp2 C#CC(*)E+H=C#CC(*.)E+H2 4.80E+08 1.50 11452. ! est sp2 C#CC*CC*C+H=C#CC.*CV+H2 1.47E+08 1.50 8540. ! est (vinyllic sec res.) C#CC*CC*C+H=C#CC*C.V+H2 1.47E+08 1.50 8540. ! est (vinyllic sec res.) C#CC*CC*C+H=AC*C*C.+H2 1.47E+08 1.50 8076. ! est (vinyllic sec res.) C#CC*CC*C+H=C#CC*CV.+H2 4.80E+08 1.50 11452. ! est sp2 ! ****************O ATOM ABSTRACTION*************** CHD14+O=CYC6H7+OH 4.38E+08 1.50 1925. ! EST (SEC. RESON.) CHD13+O=CYC6H7+OH 4.38E+08 1.50 1978. ! EST (SEC. RESON.) ! CC7H1013+O = CC7H913A.+OH 4.38E+08 1.50 1981 ! EST (SEC. RESON.) C*CCC*C+O=C*CC.C*C+OH 2.19E+08 1.50 1927. ! EST (SEC. RESON.) ! CY13PD+O = CY13PD5.+OH 2.19E+08 1.50 2545 ! est (sec. reson.) CY13PD+O=CY13PD5.+OH 2.19E+08 1.50 2483. ! est (sec. reson.) C#CCC*C+O=C#CC.C*C+OH 2.19E+08 1.50 2178. ! EST (SEC. RESON.) CYC6H10+O=CYC6H9A+OH 4.38E+08 1.50 2586. ! EST (SEC. RESON.) ! INDENE+O = INDENE.+OH 2.19E+08 1.50 2586 ! EST (SEC. RESON.) ! C*CCCC*C+O = C*CCC.C*C+OH 4.38E+08 1.50 2735 ! EST (SEC. RESON.) CYC5H8+O=CYPENE3.+OH 4.38E+08 1.50 2735. ! EST (SEC. RESON.) ! C#CCCC*C+O = C#CCC.C*C+OH 2.19E+08 1.50 2735 ! EST (SEC. RESON.) C#CCC#C+O=C#CC.C#C+OH 2.19E+08 1.50 2223. ! EST (SEC. RESON.) C*CCC+O=C*CC.C+OH 2.19E+08 1.50 2735. ! EST (SEC. RESON.) CH3CHO+O=CH3C.*O+OH 1.67E+08 1.50 1567. ! EST SP2 CC*CC+O=C*CC.C+OH 6.57E+08 1.50 4761. ! EST (RESON.) ! C#CCCC*C+O = C#CC.CC*C+OH 2.19E+08 1.50 2853 ! EST (SEC. RESON.) C#CCCC#C+O=C#CCC.C#C+OH 4.38E+08 1.50 2853. ! EST (SEC. RESON.) C#CCC+O=C#CC.C+OH 2.19E+08 1.50 2853. ! EST (SEC. RESON.) C*C*CC+O=CC#CC.+OH 1.10E+08 1.50 2706. ! EST (SEC. RESON.) C2C*C+O=C2.C*C+OH 6.57E+08 1.50 4718. ! EST (RESON.) C*CC+O=C*CC.+OH 3.29E+08 1.50 4727. ! MOD. TSANG H2O2+O=HO2+OH 9.63E+06 2.00 3970. !TSANG'86(300-2500) CH2O+O=HCO+OH 3.33E+08 1.50 1567. ! EST SP2 C*C*C+O=C#CC.+OH 4.38E+08 1.50 4614. ! EST (RESON.) C#CC+O=C#CC.+OH 3.29E+08 1.50 4819. ! EST (RESON.) C*C*CC+O=C#CC.C+OH 2.19E+08 1.50 2912. ! EST (SEC. RESON.) CC#CC+O=CC#CC.+OH 6.57E+08 1.50 4819. ! EST (RESON.) ! CYC6H5C+O = CYC6H5C.+OH 3.29E+08 1.50 4786 ! EST (RESON.) C*C*CC+O=C*CC.*C+OH 3.29E+08 1.50 4763. ! EST (RESON.) CC*OC+O=CC*OC.+OH 8.22E+08 1.50 5244. ! PRIM. PART. RESON. CH3CHO+O=C.CHO+OH 4.11E+08 1.50 5244. ! PRIM. PART. RESON. C3C+O=C3C.+OH 1.67E+08 1.50 2352. ! EST SP3 C#CC*C+O=C#CC.*C+OH 1.10E+08 1.50 7940. ! EST (VINYLLIC RESON) CH3OH+O=C.H2OH+OH 4.39E+08 1.50 5419. ! PRIM. PART. RESON. CCCC+O=CCC.C+OH 6.66E+08 1.50 3815. ! EST SP3 CCC+O=CC.C+OH 3.33E+08 1.50 3815. ! EST SP3 ! CC7H1013+O = CC7H913S.+OH 3.33E+08 1.50 3552 ! EST SP3 C*CC*C+O=C*CC.*C+OH 2.19E+08 1.50 7940. ! EST (VINYLLIC RESON) CCCC+O=CCCC.+OH 9.99E+08 1.50 5802. ! EST SP3 C2H6+O=C2H5+OH 9.99E+08 1.50 5802. !BAULCH CCC+O=CCC.+OH 9.99E+08 1.50 5802. ! EST SP3 C3C+O=C2CC.+OH 1.50E+09 1.50 5802. ! EST SP3 C*CCC+O=C*CCC.+OH 5.00E+08 1.50 5802. ! EST SP3 CH3OH+O=CH3O.+OH 1.67E+08 1.50 8022. ! EST SP3 H2+O=H+OH 5.11E+04 2.67 6280. !BAULCH'92(300-2500) CH4+O=CH3+OH 6.66E+08 1.50 8592. ! EST SP3 C*C*O+O=C.*C*O+OH 2.19E+08 1.50 8833. ! EST (RESON) ! C*CCCC*C+O = C*CCCC.*C+OH 3.33E+08 1.50 8567 ! EST SP2 ! C#CCCC*C+O = C#CCCC.*C+OH 1.67E+08 1.50 8567 ! EST SP2 ! CC7H1013+O = CC7H913V.+OH 6.66E+08 1.50 8564 ! EST SP2 C*CC+O=C*C.C+OH 1.67E+08 1.50 8567. ! EST SP2 CY13PD+O=CY13PD1.+OH 3.33E+08 1.50 8567. ! EST SP2 ! CY13PD+O = CY13PD2.+OH 3.33E+08 1.50 8567 ! EST SP2 CC*CC+O=CC.*CC+OH 3.33E+08 1.50 8567. ! EST SP2 C*CCC+O=C*C.CC+OH 1.67E+08 1.50 8571. ! EST SP2 C2H4+O=C2H3+OH 6.66E+08 1.50 9337. ! EST SP2 C#CC*C+O=C#CC*C.+OH 3.33E+08 1.50 9337. ! EST SP2 ! C*CCCC*C+O = C*CCCC*C.+OH 6.66E+08 1.50 9337 ! EST SP2 C2C*C+O=C2C*C.+OH 3.33E+08 1.50 9337. ! EST SP2 ! C#CCCC*C+O = C#CCCC*C.+OH 3.33E+08 1.50 9337 ! EST SP2 C*CC*C+O=C*CC*C.+OH 6.66E+08 1.50 9337. ! EST SP2 C*CC+O=C.*CC+OH 3.33E+08 1.50 9337. ! EST SP2 C*CCC+O=C.*CCC+OH 3.33E+08 1.50 9337. ! EST SP2 BENZENE+O=CYC6H5.+OH 9.99E+08 1.50 9967. ! EST SP2 H2O+O=OH+OH 1.92E+10 1.11 17491. !REV. BAULCH (300-2500) C#CC#C+O=C#CC#C.+OH 3.33E+08 1.50 29502. ! SAME AS C2H2 C2H2+O=C2H+OH 3.33E+08 1.50 29502. ! EST SP3(OK WITH REV.) C*CCHO+O=C*CC.*O+OH 1.67E+08 1.50 1539. ! EST SP2 ! CCCCCCCC+O = CCCCCCC.C+OH 6.66E+08 1.50 3815 ! EST SP3 ! CCCCCCCC+O = CCCCCC.CC+OH 6.66E+08 1.50 3815 ! EST SP3 ! CCCCCCCC+O = CCCCC.CCC+OH 6.66E+08 1.50 3815 ! EST SP3 ! CCCCCCCC+O = CCCCCCCC.+OH 9.99E+08 1.50 5802 ! EST SP3 ! NC4OCCCC+O = NC4OCCCC.+OH 9.99E+08 1.50 5802 ! EST SP3 ! NC4OCCCC+O = NC4OCCC.C+OH 6.66E+08 1.50 3815 ! EST SP3 ! NC4OCCCC+O = NC4OCC.CC+OH 6.66E+08 1.50 3815 ! EST SP3 ! NC4OCCCC+O = NC4OC.CCC+OH 5.87E+08 1.50 3441 ! SEC. PART. RESON. CCOH+O=C.COH+OH 5.00E+08 1.50 5802. ! EST SP3 CCOH+O=CC.OH+OH 2.94E+08 1.50 3441. ! SEC. PART. RESON. CCOH+O=CCO.+OH 1.67E+08 1.50 8022. ! EST SP3 COC+O=COC.+OH 8.77E+08 1.50 5419. ! PRIM. PART. RESON. CCCHO+O=CCC.*O+OH 1.67E+08 1.50 1567. ! EST SP2 CCCHO+O=CC.CHO+OH 2.75E+08 1.50 3264. ! SEC. PART. RESON. CCCHO+O=C.CCHO+OH 5.00E+08 1.50 5802. ! EST SP3 CCCCHO+O=CCCC.*O+OH 1.67E+08 1.50 1567. ! EST SP2 CCCCHO+O=CCC.C*O+OH 2.75E+08 1.50 3264. ! SEC. PART. RESON. CCCCHO+O=CC.CC*O+OH 3.33E+08 1.50 3815. ! EST SP3 CCCCHO+O=C.CCC*O+OH 5.00E+08 1.50 5802. ! EST SP3 ! CCYC2O+O = CCYC.CO+OH 1.47E+08 1.50 3441 ! SEC. PART. RESON. ! CCYC2O+O = CCYCC.O+OH 2.94E+08 1.50 3441 ! SEC. PART. RESON. ! CCYC2O+O = C.CYC2O+OH 5.00E+08 1.50 5802 ! EST SP3 CCCCCC+O=CCCCCC.+OH 9.99E+08 1.50 5802. ! EST SP3 CCCCCC+O=CCCCC.C+OH 6.66E+08 1.50 3815. ! EST SP3 CCCCCC+O=CCCC.CC+OH 6.66E+08 1.50 3815. ! EST SP3 C2CCC2+O=C2CCC2.+OH 2.00E+09 1.50 5802. ! EST SP3 C2CCC2+O=C2CC.C2+OH 3.33E+08 1.50 2352. ! EST SP3 CYC6H12+O=CYC6H11+OH 2.00E+09 1.50 3552. ! EST SP3 C*COH+O=C.CHO+OH 1.06E+08 1.50 2670. ! SEC. PART. RESON. ! C*COH+O = CH2*C.OH+OH 1.10E+08 1.50 8360 ! RES. SEC. VINYLLIC ! C*COH+O = C.*COH+OH 3.33E+08 1.50 9337 ! EST SP2 C*CCC2+O=C*CC.C2+OH 1.10E+08 1.50 1252. ! EST (TERT. RESON.) C*CCC2+O=C*CCC2.+OH 9.99E+08 1.50 5802. ! EST SP3 C*CCC2+O=C.*CCC2+OH 3.33E+08 1.50 9337. ! EST SP2 C*CCC2+O=C*C.CC2+OH 1.67E+08 1.50 8567. ! EST SP2 C2C*CC+O=C*CC.C2+OH 3.29E+08 1.50 4705. ! EST (RESON.) C2C*CC+O=CC*CC2.+OH 6.57E+08 1.50 4718. ! EST (RESON.) C2C*CC+O=C2C*C.C+OH 1.67E+08 1.50 8567. ! EST SP2 C*CC2*C+O=C*CC2.*C+OH 3.29E+08 1.50 4718. ! EST (RESON.) C*CC2*C+O=C*C.C2*C+OH 1.10E+08 1.50 7940. ! EST (VINYLLIC RESON) C*CC2*C+O=C.*CC2*C+OH 3.33E+08 1.50 9337. ! EST SP2 C*CC2*C+O=C*CC2*C.+OH 3.33E+08 1.50 9337. ! EST SP2 C*CCCC+O=C*CC.CC+OH 2.19E+08 1.50 2735. ! EST (SEC. RESON.) C*CCCC+O=C*CCC.C+OH 3.33E+08 1.50 3815. ! EST SP3 C*CCCC+O=C*CCCC.+OH 5.00E+08 1.50 5802. ! EST SP3 CYC5H10+O=CYC5H9.+OH 1.67E+09 1.50 3815. ! EST SP3 ! CC*CCC+O = CC*CCC.+OH 5.00E+08 1.50 5802 ! EST SP3 ! CC*CCC+O = CC*CC.C+OH 2.19E+08 1.50 2735 ! EST (SEC. RESON.) ! CC*CCC+O = C.C*CCC+OH 3.29E+08 1.50 4718 ! EST (RESON.) ! CC*CCC+O = CC.*CCC+OH 1.67E+08 1.50 8567 ! EST SP2 ! CC*CCC+O = CC*C.CC+OH 1.67E+08 1.50 8567 ! EST SP2 MECY24PD+O=MEC24PD1.+OH 1.10E+08 1.50 2097. ! EST (SEC. RESON.) MECY24PD+O=ME.CY24PD+OH 5.00E+08 1.50 5802. ! EST SP3 ! from c6h6.mec C#CC*CC#C+O=C#CV.C#C+OH 2.19E+08 1.50 7938. ! est (vinyllic reson) C*C*CC*V+O=AC*C*C.+OH 4.38E+08 1.50 4618. ! est (reson.) C*C*CC*V+O=AC.*C*C+OH 2.19E+08 1.50 2853. ! est (sec. reson.) C*C*CCC#C+O=AC*C*C.+OH 2.19E+08 1.50 2450. ! est (sec. reson.) C*C*CCC#C+O=C*C*C.CE+OH 1.10E+08 1.50 2853. ! est (sec. reson.) C*C*CCC#C+O=C#CCC.C#C+OH 2.19E+08 1.50 2872. ! est (sec. reson.) C#CC#CC*C+O=C#CC#CV.+OH 3.33E+08 1.50 9337. ! est sp2 C#CC#CC*C+O=V*V*V.+OH 1.10E+08 1.50 7942. ! est (vinyllic reson) C#CC*C*V+O=C#CV.C#C+OH 2.19E+08 1.50 4763. ! est (reson.) C#CC*C*V+O=V*V*V.+OH 1.10E+08 1.50 6497. ! est (vinyllic reson) C*C*C*C*V+O=V*V*V.+OH 4.38E+08 1.50 3322. ! est (reson.) FULVENE+O=CYC5V.+OH 3.33E+08 1.50 9337. ! est sp2 FULVENE+O=CYC52.V+OH 3.33E+08 1.50 8567. ! est sp2 FULVENE+O=CYC53.V+OH 3.33E+08 1.50 8567. ! est sp2 ME2CYBE+O=ME2.CYBE+OH 6.66E+08 1.50 9337. ! est sp2 ME2CYBE+O=ME2CYBE.+OH 3.33E+08 1.50 8567. ! est sp2 V(C#C)V+O=V(E)C*C.+OH 3.33E+08 1.50 9337. ! est sp2 V(C#C)V+O=V(E)C.*C+OH 1.10E+08 1.50 7940. ! est (vinyllic reson) V(C#C)V+O=VC(E)*C.+OH 3.33E+08 1.50 9337. ! est sp2 C#CC(*)E+O=C#CC(*.)E+OH 3.33E+08 1.50 9337. ! est sp2 C#CC*CC*C+O=C#CC.*CV+OH 1.10E+08 1.50 7937. ! est (vinyllic reson) C#CC*CC*C+O=C#CC*C.V+OH 1.10E+08 1.50 7937. ! est (vinyllic reson) C#CC*CC*C+O=AC*C*C.+OH 1.10E+08 1.50 7793. ! est (vinyllic reson) C#CC*CC*C+O=C#CC*CV.+OH 3.33E+08 1.50 9337. ! est sp2 ! *********************OH ABSTRACTION************************* CHD14+OH=CYC6H7+H2O 4.81E+06 2.00 -1192. ! EST (SEC. RESON.) CHD13+OH=CYC6H7+H2O 4.81E+06 2.00 -1192. ! EST (SEC. RESON.) ! CC7H1013+OH = CC7H913A.+H2O 4.81E+06 2.00 -1192 ! EST (SEC. RESON.) C*CCC*C+OH=C*CC.C*C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) CY13PD+OH=CY13PD5.+H2O 2.41E+06 2.00 -1192. ! est (sec. reson.) C#CCC*C+OH=C#CC.C*C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) CYC6H10+OH=CYC6H9A+H2O 4.81E+06 2.00 -1192. ! EST (SEC. RESON.) ! INDENE+OH = INDENE.+H2O 2.41E+06 2.00 -1192 ! EST (SEC. RESON.) ! C*CCCC*C+OH = C*CCC.C*C+H2O 4.81E+06 2.00 -1192 ! EST (SEC. RESON.) CYC5H8+OH=CYPENE3.+H2O 4.81E+06 2.00 -1192. ! EST (SEC. RESON.) ! C#CCCC*C+OH = C#CCC.C*C+H2O 2.41E+06 2.00 -1192 ! EST (SEC. RESON.) C#CCC#C+OH=C#CC.C#C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) C*CCC+OH=C*CC.C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) CH3CHO+OH=CH3C.*O+H2O 1.20E+06 2.00 -1192. ! EST SP2 CC*CC+OH=C*CC.C+H2O 7.22E+06 2.00 -202. ! EST (RESON.) ! C#CCCC*C+OH = C#CC.CC*C+H2O 2.41E+06 2.00 -1192 ! EST (SEC. RESON.) C#CCCC#C+OH=C#CCC.C#C+H2O 4.81E+06 2.00 -1192. ! EST (SEC. RESON.) C#CCC+OH=C#CC.C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) C*C*CC+OH=CC#CC.+H2O 1.20E+06 2.00 -1192. ! EST (SEC. RESON.) C2C*C+OH=C2.C*C+H2O 7.22E+06 2.00 -245. ! EST (RESON.) C*CC+OH=C*CC.+H2O 3.61E+06 2.00 -250. !MOD. ATKINSON !use two rates H2O2+OH = HO2+H2O 1.69E+53 -10.28 46170 !1000-2500K FIT TO HIPPLER (1995) !H2O2+OH abstraction as sum of two rates from Kappel, Troe'02 240-1600K H2O2+OH=HO2+H2O 2.00E+12 0.00 427. DUPLICATE H2O2+OH=HO2+H2O 1.70E+18 0.00 29393. DUPLICATE !CH2O+OH=HCO+H2O 2.41E+06 2.00 -1192. ! EST (SP2) ! ***************updated 1/8/05 amd************************ CH2O+OH=HCO+H2O 7.82E+07 1.63 -1055. ! Vasudevan et al IJCK 37: 98 (2005) C*C*C+OH=C#CC.+H2O 4.81E+06 2.00 -352. ! EST (RESON.) C#CC+OH=C#CC.+H2O 3.61E+06 2.00 -142. ! EST (RESON.) C*C*CC+OH=C#CC.C+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) CC#CC+OH=CC#CC.+H2O 7.22E+06 2.00 -142. ! EST (RESON.) ! CYC6H5C+OH = CYC6H5C.+H2O 3.61E+06 2.00 -177 ! EST (RESON.) C*C*CC+OH=C*CC.*C+H2O 3.61E+06 2.00 -200. ! EST (RESON.) CC*OC+OH=CC*OC.+H2O 7.22E+06 2.00 285. ! PRIM. PART. RESON. CH3CHO+OH=C.CHO+H2O 3.61E+06 2.00 285. ! PRIM. PART. RESON. C3C+OH=C3C.+H2O 1.20E+06 2.00 -1192. ! EST SP3 C#CC*C+OH=C#CC.*C+H2O 1.20E+06 2.00 1800. ! EST ( VINYL. SEC. RESON) CH3OH+OH=C.H2OH+H2O 3.61E+06 2.00 467. ! PRIM. PART. RESON. CCCC+OH=CCC.C+H2O 4.81E+06 2.00 -461. ! EST SP3 CCC+OH=CC.C+H2O 2.41E+06 2.00 -461. ! EST SP3 ! CC7H1013+OH = CC7H913S.+H2O 2.41E+06 2.00 -636 ! EST SP3 C*CC*C+OH=C*CC.*C+H2O 2.41E+06 2.00 1800. ! EST ( VINYL. SEC. RESON) CCCC+OH=CCCC.+H2O 7.22E+06 2.00 864. ! EST SP3 C2H6+OH=C2H5+H2O 7.22E+06 2.00 864. !BAULCH CCC+OH=CCC.+H2O 7.22E+06 2.00 864. ! EST SP3 C3C+OH=C2CC.+H2O 1.08E+07 2.00 864. ! EST SP3 C*CCC+OH=C*CCC.+H2O 3.61E+06 2.00 864. ! EST SP3 CH3OH+OH=CH3O.+H2O 1.20E+06 2.00 2344. ! EST SP3 H2+OH=H+H2O 1.02E+08 1.60 3300. !BAULCH '92(300-2500) CH4+OH=CH3+H2O 4.81E+06 2.00 2724. ! EST SP3 C*C*O+OH=C.*C*O+H2O 2.41E+06 2.00 2368. ! EST (RESON) ! C*CCCC*C+OH = C*CCCC.*C+H2O 2.41E+06 2.00 2444 ! EST SP2 ! C#CCCC*C+OH = C#CCCC.*C+H2O 1.20E+06 2.00 2444 ! EST SP2 ! CC7H1013+OH = CC7H913V.+H2O 4.81E+06 2.00 2442 ! EST SP2 C*CC+OH=C*C.C+H2O 1.20E+06 2.00 2444. ! EST SP2 CY13PD+OH=CY13PD1.+H2O 2.41E+06 2.00 2444. ! EST SP2 ! CY13PD+OH = CY13PD2.+H2O 2.41E+06 2.00 2444 ! EST SP2 CC*CC+OH=CC.*CC+H2O 2.41E+06 2.00 2444. ! EST SP2 C*CCC+OH=C*C.CC+H2O 1.20E+06 2.00 2446. ! EST SP2 C2H4+OH=C2H3+H2O 4.81E+06 2.00 2884. ! EST SP2 C#CC*C+OH=C#CC*C.+H2O 2.41E+06 2.00 2884. ! EST SP2 ! C*CCCC*C+OH = C*CCCC*C.+H2O 4.81E+06 2.00 2884 ! EST SP2 C2C*C+OH=C2C*C.+H2O 2.41E+06 2.00 2884. ! EST SP2 ! C#CCCC*C+OH = C#CCCC*C.+H2O 2.41E+06 2.00 2884 ! EST SP2 C*CC*C+OH=C*CC*C.+H2O 4.81E+06 2.00 2884. ! EST SP2 C*CC+OH=C.*CC+H2O 2.41E+06 2.00 2884. ! EST SP2 C*CCC+OH=C.*CCC+H2O 2.41E+06 2.00 2884. ! EST SP2 BENZENE+OH=CYC6H5.+H2O 7.22E+06 2.00 3244. ! EST SP2 ! H2O+OH = OH+H2O 2.41E+06 2.00 10004 ! EST (SP3) SELF RXN ! C#CC#C+OH = C#CC#C.+H2O 2.41E+06 2.00 15400 ! SAME AS C2H2 ! C2H2+OH = C2H+H2O 2.41E+06 2.00 15400 ! ADJ., BASED ON REV. (USE REV.) C*CCHO+OH=C*CC.*O+H2O 1.20E+06 2.00 -1192. ! EST SP2 ! CCCCCCCC+OH = CCCCCCC.C+H2O 4.81E+06 2.00 -461 ! EST SP3 ! CCCCCCCC+OH = CCCCCC.CC+H2O 4.81E+06 2.00 -461 ! EST SP3 ! CCCCCCCC+OH = CCCCC.CCC+H2O 4.81E+06 2.00 -461 ! EST SP3 ! CCCCCCCC+OH = CCCCCCCC.+H2O 7.22E+06 2.00 864 ! EST SP3 ! NC4OCCCC+OH = NC4OCCCC.+H2O 7.22E+06 2.00 864 ! EST SP3 ! NC4OCCCC+OH = NC4OCCC.C+H2O 4.81E+06 2.00 -461 ! EST SP3 ! NC4OCCCC+OH = NC4OCC.CC+H2O 4.81E+06 2.00 -461 ! EST SP3 ! NC4OCCCC+OH = NC4OC.CCC+H2O 4.81E+06 2.00 -713 ! SEC. PART. RESON. CCOH+OH=C.COH+H2O 3.61E+06 2.00 864. ! EST SP3 CCOH+OH=CC.OH+H2O 2.41E+06 2.00 -713. ! SEC. PART. RESON. CCOH+OH=CCO.+H2O 1.20E+06 2.00 2344. ! EST SP3 COC+OH=COC.+H2O 7.22E+06 2.00 467. ! PRIM. PART. RESON. CCCHO+OH=CCC.*O+H2O 1.20E+06 2.00 -1192. ! EST SP2 CCCHO+OH=CC.CHO+H2O 2.41E+06 2.00 -832. ! SEC. PART. RESON. CCCHO+OH=C.CCHO+H2O 3.61E+06 2.00 864. ! EST SP3 CCCCHO+OH=CCCC.*O+H2O 1.20E+06 2.00 -1192. ! EST SP2 CCCCHO+OH=CCC.C*O+H2O 2.41E+06 2.00 -832. ! SEC. PART. RESON. CCCCHO+OH=CC.CC*O+H2O 2.41E+06 2.00 -461. ! EST SP3 CCCCHO+OH=C.CCC*O+H2O 3.61E+06 2.00 864. ! EST SP3 ! CCYC2O+OH = CCYC.CO+H2O 1.20E+06 2.00 -713 ! SEC. PART. RESON. ! CCYC2O+OH = CCYCC.O+H2O 2.41E+06 2.00 -713 ! SEC. PART. RESON. ! CCYC2O+OH = C.CYC2O+H2O 3.61E+06 2.00 864 ! EST SP3 CCCCCC+OH=CCCCCC.+H2O 7.22E+06 2.00 864. ! EST SP3 CCCCCC+OH=CCCCC.C+H2O 4.81E+06 2.00 -461. ! EST SP3 CCCCCC+OH=CCCC.CC+H2O 4.81E+06 2.00 -461. ! EST SP3 C2CCC2+OH=C2CCC2.+H2O 1.44E+07 2.00 864. ! EST SP3 C2CCC2+OH=C2CC.C2+H2O 2.41E+06 2.00 -1192. ! EST SP3 CYC6H12+OH=CYC6H11+H2O 1.44E+07 2.00 -636. ! EST SP3 C*COH+OH=C.CHO+H2O 1.20E+06 2.00 -1233. ! SEC. PART. RESON. ! C*COH+OH = CH2*C.OH+H2O 1.20E+06 2.00 2230 !SEC. VIN. RESON. ! C*COH+OH = C.*COH+H2O 2.41E+06 2.00 2884 ! EST SP2 C*CCC2+OH=C*CC.C2+H2O 1.20E+06 2.00 -1192. ! EST (TERT. RESON.) C*CCC2+OH=C*CCC2.+H2O 7.22E+06 2.00 864. ! EST SP3 C*CCC2+OH=C.*CCC2+H2O 2.41E+06 2.00 2884. ! EST SP2 C*CCC2+OH=C*C.CC2+H2O 1.20E+06 2.00 2444. ! EST SP2 C2C*CC+OH=C*CC.C2+H2O 3.61E+06 2.00 -259. ! EST (RESON.) C2C*CC+OH=CC*CC2.+H2O 7.22E+06 2.00 -245. ! EST (RESON.) C2C*CC+OH=C2C*C.C+H2O 1.20E+06 2.00 2444. ! EST SP2 C*CC2*C+OH=C*CC2.*C+H2O 3.61E+06 2.00 -245. ! EST (RESON.) C*CC2*C+OH=C*C.C2*C+H2O 1.20E+06 2.00 1800. ! EST ( VINYL. SEC. RESON) C*CC2*C+OH=C.*CC2*C+H2O 2.41E+06 2.00 2884. ! EST SP2 C*CC2*C+OH=C*CC2*C.+H2O 2.41E+06 2.00 2884. ! EST SP2 C*CCCC+OH=C*CC.CC+H2O 2.41E+06 2.00 -1192. ! EST (SEC. RESON.) C*CCCC+OH=C*CCC.C+H2O 2.41E+06 2.00 -461. ! EST SP3 C*CCCC+OH=C*CCCC.+H2O 3.61E+06 2.00 864. ! EST SP3 CYC5H10+OH=CYC5H9.+H2O 1.20E+07 2.00 -461. ! EST SP3 ! CC*CCC+OH = CC*CCC.+H2O 3.61E+06 2.00 864 ! EST SP3 ! CC*CCC+OH = CC*CC.C+H2O 2.41E+06 2.00 -1192 ! EST (SEC. RESON.) ! CC*CCC+OH = C.C*CCC+H2O 3.61E+06 2.00 -245 ! EST (RESON.) ! CC*CCC+OH = CC.*CCC+H2O 1.20E+06 2.00 2444 ! EST SP2 ! CC*CCC+OH = CC*C.CC+H2O 1.20E+06 2.00 2444 ! EST SP2 MECY24PD+OH=MEC24PD1.+H2O 1.20E+06 2.00 -1192. ! EST (SEC. RESON.) MECY24PD+OH=ME.CY24PD+H2O 3.61E+06 2.00 864. ! EST SP3 ! from c6h6.mec C#CC*CC#C+OH=C#CV.C#C+H2O 2.41E+06 2.00 1798. ! est ( vinyl. sec. reson) C*C*CC*V+OH=AC*C*C.+H2O 4.81E+06 2.00 -349. ! est (reson.) C*C*CC*V+OH=AC.*C*C+H2O 2.41E+06 2.00 -1192. ! est (sec. reson.) C*C*CCC#C+OH=AC*C*C.+H2O 2.41E+06 2.00 -1192. ! est (sec. reson.) C*C*CCC#C+OH=C*C*C.CE+H2O 1.20E+06 2.00 -1192. ! est (sec. reson.) C*C*CCC#C+OH=C#CCC.C#C+H2O 2.41E+06 2.00 -1192. ! est (sec. reson.) C#CC#CC*C+OH=C#CC#CV.+H2O 2.41E+06 2.00 2884. ! est sp2 C#CC#CC*C+OH=V*V*V.+H2O 1.20E+06 2.00 1803. ! est ( vinyl. sec. reson) C#CC*C*V+OH=C#CV.C#C+H2O 2.41E+06 2.00 -200. ! est (reson.) C#CC*C*V+OH=V*V*V.+H2O 1.20E+06 2.00 324. ! est ( vinyl. sec. reson) C*C*C*C*V+OH=V*V*V.+H2O 4.81E+06 2.00 -1192. ! est (reson.) FULVENE+OH=CYC5V.+H2O 2.41E+06 2.00 2884. ! est sp2 FULVENE+OH=CYC52.V+H2O 2.41E+06 2.00 2444. ! est sp2 FULVENE+OH=CYC53.V+H2O 2.41E+06 2.00 2444. ! est sp2 ME2CYBE+OH=ME2.CYBE+H2O 4.81E+06 2.00 2884. ! est sp2 ME2CYBE+OH=ME2CYBE.+H2O 2.41E+06 2.00 2444. ! est sp2 V(C#C)V+OH=V(E)C*C.+H2O 2.41E+06 2.00 2884. ! est sp2 V(C#C)V+OH=V(E)C.*C+H2O 1.20E+06 2.00 1800. ! est ( vinyl. sec. reson) V(C#C)V+OH=VC(E)*C.+H2O 2.41E+06 2.00 2884. ! est sp2 C#CC(*)E+OH=C#CC(*.)E+H2O 2.41E+06 2.00 2884. ! est sp2 C#CC*CC*C+OH=C#CC.*CV+H2O 1.20E+06 2.00 1798. ! est ( vinyl. sec. reson) C#CC*CC*C+OH=C#CC*C.V+H2O 1.20E+06 2.00 1798. ! est ( vinyl. sec. reson) C#CC*CC*C+OH=AC*C*C.+H2O 1.20E+06 2.00 1650. ! est ( vinyl. sec. reson) C#CC*CC*C+OH=C#CC*CV.+H2O 2.41E+06 2.00 2884. ! est sp2 ! *********************HO2 ABSTRACTION************************* CHD14+HO2=CYC6H7+H2O2 6.34E+03 2.69 8487. ! EST (SEC. RESON.) CHD13+HO2=CYC6H7+H2O2 6.34E+03 2.69 8737. ! EST (SEC. RESON.) ! CC7H1013+HO2 = CC7H913A.+H2O2 6.34E+03 2.69 8748 ! EST (SEC. RESON.) C*CCC*C+HO2=C*CC.C*C+H2O2 3.17E+03 2.69 8499. ! EST (SEC. RESON.) ! CY13PD+HO2 = CY13PD5.+H2O2 3.17E+03 2.69 11369 ! est (sec. reson.) CY13PD+HO2=CY13PD5.+H2O2 3.17E+03 2.69 11441. ! est (sec. reson.) C#CCC*C+HO2=C#CC.C*C+H2O2 3.17E+03 2.69 9665. ! EST (SEC. RESON.) CYC6H10+HO2=CYC6H9A+H2O2 6.34E+03 2.69 11560. ! EST (SEC. RESON.) ! INDENE+HO2 = INDENE.+H2O2 3.17E+03 2.69 11560 ! EST (SEC. RESON.) ! C*CCCC*C+HO2 = C*CCC.C*C+H2O2 6.34E+03 2.69 12251 ! EST (SEC. RESON.) CYC5H8+HO2=CYPENE3.+H2O2 6.34E+03 2.69 12251. ! EST (SEC. RESON.) ! C#CCCC*C+HO2 = C#CCC.C*C+H2O2 3.17E+03 2.69 12251 ! EST (SEC. RESON.) C#CCC#C+HO2=C#CC.C#C+H2O2 3.17E+03 2.69 9872. ! EST (SEC. RESON.) C*CCC+HO2=C*CC.C+H2O2 3.17E+03 2.69 12251. ! EST (SEC. RESON.) ! CH3CHO+HO2 = CH3C.*O+H2O2 1.45E+04 2.69 12197 ! EST SP2 CC*CC+HO2=C*CC.C+H2O2 9.51E+03 2.69 14020. ! EST RESON. ! C#CCCC*C+HO2 = C#CC.CC*C+H2O2 3.17E+03 2.69 12797 ! EST (SEC. RESON.) C#CCCC#C+HO2=C#CCC.C#C+H2O2 6.34E+03 2.69 12797. ! EST (SEC. RESON.) C#CCC+HO2=C#CC.C+H2O2 3.17E+03 2.69 12797. ! EST (SEC. RESON.) C*C*CC+HO2=CC#CC.+H2O2 1.59E+03 2.69 12114. ! EST (SEC. RESON.) C2C*C+HO2=C2.C*C+H2O2 9.51E+03 2.69 13821. ! EST RESON. ! C*CC+HO2 = C*CC.+H2O2 4.76E+03 2.69 13780 !MOD TSANG'91 ! H2O2+HO2 = HO2+H2O2 0.00E+00 0.00 0 ! SELF RXN ! CH2O+HO2 = HCO+H2O2 2.90E+04 2.69 12197 !EST SP2 ! C*C*C+HO2 = C#CC.+H2O2 6.34E+03 2.69 13337 ! EST RESON. ! C#CC+HO2 = C#CC.+H2O2 4.76E+03 2.69 14289 ! EST RESON. C*C*CC+HO2=C#CC.C+H2O2 3.17E+03 2.69 13070. ! EST (SEC. RESON.) CC#CC+HO2=CC#CC.+H2O2 9.51E+03 2.69 14289. ! EST RESON. ! CYC6H5C+HO2 = CYC6H5C.+H2O2 4.76E+03 2.69 14133 ! EST RESON. C*C*CC+HO2=C*CC.*C+H2O2 4.76E+03 2.69 14028. ! EST RESON. ! CC*OC+HO2 = CC*OC.+H2O2 4.68E+04 2.69 16218 ! PRIM. PART. RESON. ! CH3CHO+HO2 = C.CHO+H2O2 2.34E+04 2.69 16218 ! PRIM. PART. RESON. C3C+HO2=C3C.+H2O2 1.45E+04 2.69 16092. ! EST SP3 C#CC*C+HO2=C#CC.*C+H2O2 1.59E+03 2.69 20274. ! EST SEC. VINYL RESON. ! CH3OH+HO2 = C.H2OH+H2O2 2.97E+04 2.69 17043 ! PRIM. PART. RESON. CCCC+HO2=CCC.C+H2O2 5.80E+04 2.69 17262. ! EST SP3 ! CCC+HO2 = CC.C+H2O2 2.90E+04 2.69 17262 ! EST SP3 ! CC7H1013+HO2 = CC7H913S.+H2O2 2.90E+04 2.69 17052 ! EST SP3 C*CC*C+HO2=C*CC.*C+H2O2 3.17E+03 2.69 20274. ! EST SEC. VINYL RESON. CCCC+HO2=CCCC.+H2O2 8.70E+04 2.69 18852. ! EST SP3 ! C2H6+HO2 = C2H5+H2O2 8.70E+04 2.69 18852 !EST. SP3 ! CCC+HO2 = CCC.+H2O2 8.70E+04 2.69 18852 ! EST SP3 C3C+HO2=C2CC.+H2O2 1.31E+05 2.69 18852. ! EST SP3 C*CCC+HO2=C*CCC.+H2O2 4.35E+04 2.69 18852. ! EST SP3 ! CH3OH+HO2 = CH3O.+H2O2 1.45E+04 2.69 20628 ! EST SP3 ! H2+HO2 = H+H2O2 2.90E+04 2.69 20712 ! EST SP3 ! CH4+HO2 = CH3+H2O2 5.80E+04 2.69 21084 ! EST SP3 ! C*C*O+HO2 = C.*C*O+H2O2 3.17E+03 2.69 22067 ! EST RESON. ! C*CCCC*C+HO2 = C*CCCC.*C+H2O2 2.90E+04 2.69 23197 ! EST SP2 ! C#CCCC*C+HO2 = C#CCCC.*C+H2O2 1.45E+04 2.69 23197 ! EST SP2 ! CC7H1013+HO2 = CC7H913V.+H2O2 5.80E+04 2.69 23192 ! EST SP2 ! C*CC+HO2 = C*C.C+H2O2 1.45E+04 2.69 23197 ! EST SP2 CY13PD+HO2=CY13PD1.+H2O2 2.90E+04 2.69 23197. ! EST SP2 ! CY13PD+HO2 = CY13PD2.+H2O2 2.90E+04 2.69 23197 ! EST SP2 CC*CC+HO2=CC.*CC+H2O2 2.90E+04 2.69 23197. ! EST SP2 C*CCC+HO2=C*C.CC+H2O2 1.45E+04 2.69 23203. ! EST SP2 ! C2H4+HO2 = C2H3+H2O2 5.80E+04 2.69 24407 ! EST SP2 C#CC*C+HO2=C#CC*C.+H2O2 2.90E+04 2.69 24407. ! EST SP2 ! C*CCCC*C+HO2 = C*CCCC*C.+H2O2 5.80E+04 2.69 24407 ! EST SP2 C2C*C+HO2=C2C*C.+H2O2 2.90E+04 2.69 24407. ! EST SP2 ! C#CCCC*C+HO2 = C#CCCC*C.+H2O2 2.90E+04 2.69 24407 ! EST SP2 C*CC*C+HO2=C*CC*C.+H2O2 5.80E+04 2.69 24407. ! EST SP2 ! C*CC+HO2 = C.*CC+H2O2 2.90E+04 2.69 24407 ! EST SP2 C*CCC+HO2=C.*CCC+H2O2 2.90E+04 2.69 24407. ! EST SP2 BENZENE+HO2=CYC6H5.+H2O2 8.70E+04 2.69 25397. ! EST SP2 ! H2O+HO2 = OH+H2O2 2.90E+04 2.69 29820 !REV OF MOD. BAULCH C#CC#C+HO2=C#CC#C.+H2O2 2.90E+04 2.69 37812. ! SAME AS C2H2 ! C2H2+HO2 = C2H+H2O2 2.90E+04 2.69 37812 ! EST SP3 ! CCCCCCCC+HO2 = CCCCCCC.C+H2O2 5.80E+04 2.69 17262 ! EST SP3 ! CCCCCCCC+HO2 = CCCCCC.CC+H2O2 5.80E+04 2.69 17262 ! EST SP3 ! CCCCCCCC+HO2 = CCCCC.CCC+H2O2 5.80E+04 2.69 17262 ! EST SP3 ! CCCCCCCC+HO2 = CCCCCCCC.+H2O2 8.70E+04 2.69 18852 ! EST SP3 ! NC4OCCCC+HO2 = NC4OCCCC.+H2O2 8.70E+04 2.69 18852 ! EST SP3 ! NC4OCCCC+HO2 = NC4OCCC.C+H2O2 5.80E+04 2.69 17262 ! EST SP3 ! NC4OCCCC+HO2 = NC4OCC.CC+H2O2 5.80E+04 2.69 17262 ! EST SP3 ! NC4OCCCC+HO2 = NC4OC.CCC+H2O2 2.96E+04 2.69 15533 ! SEC. PART. RESON. ! CCOH+HO2 = C.COH+H2O2 4.35E+04 2.69 18852 ! EST SP3 ! CCOH+HO2 = CC.OH+H2O2 1.48E+04 2.69 15533 ! SEC. PART. RESON. ! CCOH+HO2 = CCO.+H2O2 1.45E+04 2.69 20628 ! EST SP3 ! COC+HO2 = COC.+H2O2 5.94E+04 2.69 17043 ! PRIM. PART. RESON. ! CCCHO+HO2 = CCC.*O+H2O2 1.45E+04 2.69 12197 ! EST SP2 ! CCCHO+HO2 = CC.CHO+H2O2 1.06E+04 2.69 14717 ! SEC. PART. RESON. ! CCCHO+HO2 = C.CCHO+H2O2 4.35E+04 2.69 18852 ! EST SP3 CCCCCC+HO2=CCCCCC.+H2O2 8.70E+04 2.69 18852. ! EST SP3 CCCCCC+HO2=CCCCC.C+H2O2 5.80E+04 2.69 17262. ! EST SP3 CCCCCC+HO2=CCCC.CC+H2O2 5.80E+04 2.69 17262. ! EST SP3 C2CCC2+HO2=C2CCC2.+H2O2 1.74E+05 2.69 18852. ! EST SP3 C2CCC2+HO2=C2CC.C2+H2O2 2.90E+04 2.69 16092. ! EST SP3 CYC6H12+HO2=CYC6H11+H2O2 1.74E+05 2.69 17052. ! EST SP3 C*CCC2+HO2=C*CC.C2+H2O2 1.59E+03 2.69 10983. ! EST (TERT. RESON.) C*CCC2+HO2=C*CCC2.+H2O2 8.70E+04 2.69 18852. ! EST SP3 C*CCC2+HO2=C.*CCC2+H2O2 2.90E+04 2.69 24407. ! EST SP2 C*CCC2+HO2=C*C.CC2+H2O2 1.45E+04 2.69 23197. ! EST SP2 C2C*CC+HO2=C*CC.C2+H2O2 4.76E+03 2.69 13759. ! EST RESON. C2C*CC+HO2=CC*CC2.+H2O2 9.51E+03 2.69 13821. ! EST RESON. C2C*CC+HO2=C2C*C.C+H2O2 1.45E+04 2.69 23197. ! EST SP2 C*CC2*C+HO2=C*CC2.*C+H2O2 4.76E+03 2.69 13821. ! EST RESON. C*CC2*C+HO2=C*C.C2*C+H2O2 1.59E+03 2.69 20274. ! EST SEC. VINYL RESON. C*CC2*C+HO2=C.*CC2*C+H2O2 2.90E+04 2.69 24407. ! EST SP2 C*CC2*C+HO2=C*CC2*C.+H2O2 2.90E+04 2.69 24407. ! EST SP2 C*CCCC+HO2=C*CC.CC+H2O2 3.17E+03 2.69 12251. ! EST (SEC. RESON.) C*CCCC+HO2=C*CCC.C+H2O2 2.90E+04 2.69 17262. ! EST SP3 C*CCCC+HO2=C*CCCC.+H2O2 4.35E+04 2.69 18852. ! EST SP3 CYC5H10+HO2=CYC5H9.+H2O2 1.45E+05 2.69 17262. ! EST SP3 ! CC*CCC+HO2 = CC*CCC.+H2O2 4.35E+04 2.69 18852 ! EST SP3 ! CC*CCC+HO2 = CC*CC.C+H2O2 3.17E+03 2.69 12251 ! EST (SEC. RESON.) ! CC*CCC+HO2 = C.C*CCC+H2O2 4.76E+03 2.69 13821 ! EST RESON. ! CC*CCC+HO2 = CC.*CCC+H2O2 1.45E+04 2.69 23197 ! EST SP2 ! CC*CCC+HO2 = CC*C.CC+H2O2 1.45E+04 2.69 23197 ! EST SP2 ! *********************CH3 ABSTRACTION************************* CHD14+CH3=CYC6H7+CH4 1.05E+06 1.87 4408. ! EST (SEC. RESON.) CHD13+CH3=CYC6H7+CH4 1.05E+06 1.87 4536. ! EST (SEC. RESON.) ! CC7H1013+CH3 = CC7H913A.+CH4 1.05E+06 1.87 4542 ! EST (SEC. RESON.) C*CCC*C+CH3=C*CC.C*C+CH4 5.26E+05 1.87 4414. ! EST (SEC. RESON.) ! CY13PD+CH3 = CY13PD5.+CH4 5.26E+05 1.87 5886 ! est (sec. reson.) CY13PD+CH3=CY13PD5.+CH4 5.26E+05 1.87 5738. ! est (sec. reson.) C#CCC*C+CH3=C#CC.C*C+CH4 5.26E+05 1.87 5012. ! EST (SEC. RESON.) CYC6H10+CH3=CYC6H9A+CH4 1.05E+06 1.87 5984. ! EST (SEC. RESON.) ! INDENE+CH3 = INDENE.+CH4 5.26E+05 1.87 5984 ! EST (SEC. RESON.) ! C*CCCC*C+CH3 = C*CCC.C*C+CH4 1.05E+06 1.87 6338 ! EST (SEC. RESON.) CYC5H8+CH3=CYPENE3.+CH4 1.05E+06 1.87 6338. ! EST (SEC. RESON.) ! C#CCCC*C+CH3 = C#CCC.C*C+CH4 5.26E+05 1.87 6338 ! EST (SEC. RESON.) C#CCC#C+CH3=C#CC.C#C+CH4 5.26E+05 1.87 5118. ! EST (SEC. RESON.) C*CCC+CH3=C*CC.C+CH4 5.26E+05 1.87 6338. ! EST (SEC. RESON.) CH3CHO+CH3=CH3C.*O+CH4 8.15E+05 1.87 5790. ! EST SP2 CC*CC+CH3=C*CC.C+CH4 1.58E+06 1.87 8152. ! EST RESON. ! C#CCCC*C+CH3 = C#CC.CC*C+CH4 5.26E+05 1.87 6618 ! EST (SEC. RESON.) C#CCCC#C+CH3=C#CCC.C#C+CH4 1.05E+06 1.87 6618. ! EST (SEC. RESON.) C#CCC+CH3=C#CC.C+CH4 5.26E+05 1.87 6618. ! EST (SEC. RESON.) C*C*CC+CH3=CC#CC.+CH4 2.63E+05 1.87 6268. ! EST (SEC. RESON.) C2C*C+CH3=C2.C*C+CH4 1.58E+06 1.87 8050. ! EST RESON. C*CC+CH3=C*CC.+CH4 7.89E+05 1.87 8032. !MOD TSANG'91 ! H2O2+CH3 = HO2+CH4 2.68E+06 1.87 5019 !FROM REVERSE CH2O+CH3=HCO+CH4 1.63E+06 1.87 5790. !EST SP2 C*C*C+CH3=C#CC.+CH4 1.05E+06 1.87 7802. ! EST RESON. C#CC+CH3=C#CC.+CH4 7.89E+05 1.87 8290. ! EST RESON. C*C*CC+CH3=C#CC.C+CH4 5.26E+05 1.87 6758. ! EST (SEC. RESON.) CC#CC+CH3=CC#CC.+CH4 1.58E+06 1.87 8290. ! EST RESON. ! CYC6H5C+CH3 = CYC6H5C.+CH4 7.89E+05 1.87 8210 ! EST RESON. C*C*CC+CH3=C*CC.*C+CH4 7.89E+05 1.87 8156. ! EST RESON. CC*OC+CH3=CC*OC.+CH4 3.17E+06 1.87 9281. ! PRIM. PART. RESON. CH3CHO+CH3=C.CHO+CH4 1.59E+06 1.87 9281. ! PRIM. PART. RESON. C3C+CH3=C3C.+CH4 8.15E+05 1.87 7640. ! EST SP3 C#CC*C+CH3=C#CC.*C+CH4 2.63E+05 1.87 12292. ! EST SEC. VINYL RESON. CH3OH+CH3=C.H2OH+CH4 1.85E+06 1.87 9704. ! PRIM. PART. RESON. CCCC+CH3 = CCCC.+CH4 4.89E+06 1.87 10630 ! EST SP3 CCCC+CH3 = CCC.C+CH4 3.26E+06 1.87 8908 ! EST SP3 ! ***************back to original values 1/8/05 amd************************ !CCCC+CH3=CCCC.+CH4 2.45E+06 1.87 10630. ! k/2 !CCCC+CH3=CCC.C+CH4 1.63E+06 1.87 8908. ! k/2 ! CCC+CH3=CC.C+CH4 1.63E+06 1.87 8908. ! EST SP3 ! CC7H1013+CH3 = CC7H913S.+CH4 1.63E+06 1.87 8680 ! EST SP3 C*CC*C+CH3=C*CC.*C+CH4 5.26E+05 1.87 12292. ! EST SEC. VINYL RESON. C2H6+CH3=C2H5+CH4 6.140E+06 1.740 10450.00 !ADJ. E. CCC+CH3=CCC.+CH4 4.89E+06 1.87 10630. ! EST SP3 C3C+CH3=C2CC.+CH4 7.34E+06 1.87 10630. ! EST SP3 C*CCC+CH3=C*CCC.+CH4 2.45E+06 1.87 10630. ! EST SP3 CH3OH+CH3=CH3O.+CH4 8.15E+05 1.87 12554. ! EST SP3 ! USE REV. H2+CH3 = H+CH4 1.63E+06 1.87 12645 ! EST SP3 (USE BAULCH INSTEAD) ! CH4+CH3 = CH3+CH4 3.26E+06 1.87 13048 ! EST SP3 SELF RXN C*C*O+CH3=C.*C*O+CH4 5.26E+05 1.87 13470. ! EST RESON. ! C*CCCC*C+CH3 = C*CCCC.*C+CH4 1.63E+06 1.87 13790 ! EST SP2 ! C#CCCC*C+CH3 = C#CCCC.*C+CH4 8.15E+05 1.87 13790 ! EST SP2 ! CC7H1013+CH3 = CC7H913V.+CH4 3.26E+06 1.87 13786 ! EST SP2 C*CC+CH3=C*C.C+CH4 8.15E+05 1.87 13790. ! EST SP2 CY13PD+CH3=CY13PD1.+CH4 1.63E+06 1.87 13790. ! EST SP2 ! CY13PD+CH3 = CY13PD2.+CH4 1.63E+06 1.87 13790 ! EST SP2 CC*CC+CH3=CC.*CC+CH4 1.63E+06 1.87 13790. ! EST SP2 C*CCC+CH3=C*C.CC+CH4 8.15E+05 1.87 13794. ! EST SP2 C2H4+CH3=C2H3+CH4 3.26E+06 1.87 14670. ! EST SP2 C#CC*C+CH3=C#CC*C.+CH4 1.63E+06 1.87 14670. ! EST SP2 ! C*CCCC*C+CH3 = C*CCCC*C.+CH4 3.26E+06 1.87 14670 ! EST SP2 C2C*C+CH3=C2C*C.+CH4 1.63E+06 1.87 14670. ! EST SP2 ! C#CCCC*C+CH3 = C#CCCC*C.+CH4 1.63E+06 1.87 14670 ! EST SP2 C*CC*C+CH3=C*CC*C.+CH4 3.26E+06 1.87 14670. ! EST SP2 C*CC+CH3=C.*CC+CH4 1.63E+06 1.87 14670. ! EST SP2 C*CCC+CH3=C.*CCC+CH4 1.63E+06 1.87 14670. ! EST SP2 BENZENE+CH3=CYC6H5.+CH4 4.89E+06 1.87 15390. ! EST SP2 ! H2O+CH3 = OH+CH4 1.63E+06 1.87 17031 !REV OF BAULCH ! C#CC#C+CH3 = C#CC#C.+CH4 5.16E+08 1.32 27900 ! BASED ON REV. OF C2H2 ! C2H2+CH3 = C2H+CH4 1.63E+06 1.87 31170 ! EST SP3 (TOO LOW-USE REV.) C*CCHO+CH3=C*CC.*O+CH4 8.15E+05 1.87 5758. !EST SP2 ! CCCCCCCC+CH3 = CCCCCCC.C+CH4 3.26E+06 1.87 8908 ! EST SP3 ! CCCCCCCC+CH3 = CCCCCC.CC+CH4 3.26E+06 1.87 8908 ! EST SP3 ! CCCCCCCC+CH3 = CCCCC.CCC+CH4 3.26E+06 1.87 8908 ! EST SP3 ! CCCCCCCC+CH3 = CCCCCCCC.+CH4 4.89E+06 1.87 10630 ! EST SP3 ! NC4OCCCC+CH3 = NC4OCCCC.+CH4 4.89E+06 1.87 10630 ! EST SP3 ! NC4OCCCC+CH3 = NC4OCCC.C+CH4 3.26E+06 1.87 8908 ! EST SP3 ! NC4OCCCC+CH3 = NC4OCC.CC+CH4 3.26E+06 1.87 8908 ! EST SP3 ! NC4OCCCC+CH3 = NC4OC.CCC+CH4 2.04E+06 1.87 8021 ! SEC. PART. RESON. CCOH+CH3=C.COH+CH4 2.45E+06 1.87 10630. ! EST SP3 CCOH+CH3=CC.OH+CH4 1.02E+06 1.87 8021. ! SEC. PART. RESON. CCOH+CH3=CCO.+CH4 8.15E+05 1.87 12554. ! EST SP3 COC+CH3=COC.+CH4 3.71E+06 1.87 9704. ! PRIM. PART. RESON. CCCHO+CH3=CCC.*O+CH4 8.15E+05 1.87 5790. ! EST SP2 CCCHO+CH3=CC.CHO+CH4 8.43E+05 1.87 7603. ! SEC. PART. RESON. CCCHO+CH3=C.CCHO+CH4 2.45E+06 1.87 10630. ! EST SP3 CCCCHO+CH3=CCCC.*O+CH4 8.15E+05 1.87 5790. ! EST SP2 CCCCHO+CH3=CCC.C*O+CH4 8.43E+05 1.87 7603. ! EST PARTIAL RESON. CCCCHO+CH3=CC.CC*O+CH4 1.63E+06 1.87 8908. ! EST SP3 CCCCHO+CH3=C.CCC*O+CH4 2.45E+06 1.87 10630. ! EST SP3 ! CCYC2O+CH3 = CCYC.CO+CH4 5.11E+05 1.87 8021 ! SEC. PART. RESON. ! CCYC2O+CH3 = CCYCC.O+CH4 1.02E+06 1.87 8021 ! SEC. PART. RESON. ! CCYC2O+CH3 = C.CYC2O+CH4 2.45E+06 1.87 10630 ! EST SP3 CCCCCC+CH3=CCCCCC.+CH4 4.89E+06 1.87 10630. ! EST SP3 CCCCCC+CH3=CCCCC.C+CH4 3.26E+06 1.87 8908. ! EST SP3 CCCCCC+CH3=CCCC.CC+CH4 3.26E+06 1.87 8908. ! EST SP3 C2CCC2+CH3=C2CCC2.+CH4 9.78E+06 1.87 10630. ! EST SP3 C2CCC2+CH3=C2CC.C2+CH4 1.63E+06 1.87 7640. ! EST SP3 CYC6H12+CH3=CYC6H11+CH4 9.78E+06 1.87 8680. ! EST SP3 C*COH+CH3=C.CHO+CH4 1.19E+05 1.87 6194. ! sec. part. reson. ! C*COH+CH3 = CH2*C.OH+CH4 2.63E+05 1.87 13292 !sec. vinyllic reson. ! C*COH+CH3 = C.*COH+CH4 1.63E+06 1.87 14670 ! est sp2 C*CCC2+CH3=C*CC.C2+CH4 2.63E+05 1.87 5020. ! est (tert. reson.) C*CCC2+CH3=C*CCC2.+CH4 4.89E+06 1.87 10630. ! est sp3 C*CCC2+CH3=C.*CCC2+CH4 1.63E+06 1.87 14670. ! est sp2 C*CCC2+CH3=C*C.CC2+CH4 8.15E+05 1.87 13790. ! est sp2 C2C*CC+CH3=C*CC.C2+CH4 7.89E+05 1.87 8018. ! est reson. C2C*CC+CH3=CC*CC2.+CH4 1.58E+06 1.87 8050. ! est reson. C2C*CC+CH3=C2C*C.C+CH4 8.15E+05 1.87 13790. ! est sp2 C*CC2*C+CH3=C*CC2.*C+CH4 7.89E+05 1.87 8050. ! est reson. C*CC2*C+CH3=C*C.C2*C+CH4 2.63E+05 1.87 12292. ! est sec. vinyl reson. C*CC2*C+CH3=C.*CC2*C+CH4 1.63E+06 1.87 14670. ! est sp2 C*CC2*C+CH3=C*CC2*C.+CH4 1.63E+06 1.87 14670. ! est sp2 C*CCCC+CH3=C*CC.CC+CH4 5.26E+05 1.87 6338. ! est (sec. reson.) C*CCCC+CH3=C*CCC.C+CH4 1.63E+06 1.87 8908. ! est sp3 C*CCCC+CH3=C*CCCC.+CH4 2.45E+06 1.87 10630. ! est sp3 CYC5H10+CH3=CYC5H9.+CH4 8.15E+06 1.87 8908. ! est sp3 ! CC*CCC+CH3 = CC*CCC.+CH4 2.45E+06 1.87 10630 ! est sp3 ! CC*CCC+CH3 = CC*CC.C+CH4 5.26E+05 1.87 6338 ! est (sec. reson.) ! CC*CCC+CH3 = C.C*CCC+CH4 7.89E+05 1.87 8050 ! est reson. ! CC*CCC+CH3 = CC.*CCC+CH4 8.15E+05 1.87 13790 ! est sp2 ! CC*CCC+CH3 = CC*C.CC+CH4 8.15E+05 1.87 13790 ! est sp2 MECY24PD+CH3=MEC24PD1.+CH4 2.63E+05 1.87 4818. ! est (sec. reson.) MECY24PD+CH3=ME.CY24PD+CH4 2.45E+06 1.87 10630. ! est sp3 ! from c6h6.mec C#CC*CC#C+CH3=C#CV.C#C+CH4 5.26E+05 1.87 12288. ! est sec. vinyl reson. C*C*CC*V+CH3=AC*C*C.+CH4 1.05E+06 1.87 7810. ! est reson. C*C*CC*V+CH3=AC.*C*C+CH4 5.26E+05 1.87 6618. ! est (sec. reson.) C*C*CCC#C+CH3=AC*C*C.+CH4 5.26E+05 1.87 5660. ! est (sec. reson.) C*C*CCC#C+CH3=C*C*C.CE+CH4 2.63E+05 1.87 6618. ! est (sec. reson.) C*C*CCC#C+CH3=C#CCC.C#C+CH4 5.26E+05 1.87 6664. ! est (sec. reson.) C#CC#CC*C+CH3=C#CC#CV.+CH4 1.63E+06 1.87 14670. ! est sp2 C#CC#CC*C+CH3=V*V*V.+CH4 2.63E+05 1.87 12298. ! est sec. vinyl reson. C#CC*C*V+CH3=C#CV.C#C+CH4 5.26E+05 1.87 8156. ! est reson. C#CC*C*V+CH3=V*V*V.+CH4 2.63E+05 1.87 8858. ! est sec. vinyl reson. C*C*C*C*V+CH3=V*V*V.+CH4 1.05E+06 1.87 4726. ! est reson. FULVENE+CH3=CYC5V.+CH4 1.63E+06 1.87 14670. ! est sp2 FULVENE+CH3=CYC52.V+CH4 1.63E+06 1.87 13790. ! est sp2 FULVENE+CH3=CYC53.V+CH4 1.63E+06 1.87 13790. ! est sp2 ME2CYBE+CH3=ME2.CYBE+CH4 3.26E+06 1.87 14670. ! est sp2 ME2CYBE+CH3=ME2CYBE.+CH4 1.63E+06 1.87 13790. ! est sp2 V(C#C)V+CH3=V(E)C*C.+CH4 1.63E+06 1.87 14670. ! est sp2 V(C#C)V+CH3=V(E)C.*C+CH4 2.63E+05 1.87 12292. ! est sec. vinyl reson. V(C#C)V+CH3=VC(E)*C.+CH4 1.63E+06 1.87 14670. ! est sp2 C#CC(*)E+CH3=C#CC(*.)E+CH4 1.63E+06 1.87 14670. ! est sp2 C#CC*CC*C+CH3=C#CC.*CV+CH4 2.63E+05 1.87 12286. ! est sec. vinyl reson. C#CC*CC*C+CH3=C#CC*C.V+CH4 2.63E+05 1.87 12286. ! est sec. vinyl reson. C#CC*CC*C+CH3=AC*C*C.+CH4 2.63E+05 1.87 11942. ! est sec. vinyl reson. C#CC*CC*C+CH3=C#CC*CV.+CH4 1.63E+06 1.87 14670. ! est sp2 ! *********************C2H5 ABSTRACTION************************* CHD14+C2H5=CYC6H7+C2H6 8.45E+03 2.51 5410. ! est from ch3 CHD13+C2H5=CYC6H7+C2H6 8.45E+03 2.51 5538. ! est from ch3 ! CC7H1013+C2H5 = CC7H913A.+C2H6 8.45E+03 2.51 5544 ! est from ch3 C*CCC*C+C2H5=C*CC.C*C+C2H6 4.22E+03 2.51 5416. ! est from ch3 ! CY13PD+C2H5 = CY13PD5.+C2H6 4.22E+03 2.51 6888 ! est from ch3 CY13PD+C2H5=CY13PD5.+C2H6 4.22E+03 2.51 6740. ! est from ch3 C#CCC*C+C2H5=C#CC.C*C+C2H6 4.22E+03 2.51 6014. ! est from ch3 CYC6H10+C2H5=CYC6H9A+C2H6 8.45E+03 2.51 6986. ! est from ch3 ! INDENE+C2H5 = INDENE.+C2H6 4.22E+03 2.51 6986 ! est from ch3 ! C*CCCC*C+C2H5 = C*CCC.C*C+C2H6 8.45E+03 2.51 7340 ! est from ch3 CYC5H8+C2H5=CYPENE3.+C2H6 8.45E+03 2.51 7340. ! est from ch3 ! C#CCCC*C+C2H5 = C#CCC.C*C+C2H6 4.22E+03 2.51 7340 ! est from ch3 C#CCC#C+C2H5=C#CC.C#C+C2H6 4.22E+03 2.51 6120. ! est from ch3 C*CCC+C2H5=C*CC.C+C2H6 4.22E+03 2.51 7340. ! est from ch3 CH3CHO+C2H5=CH3C.*O+C2H6 6.60E+03 2.51 6792. ! est from ch3 CC*CC+C2H5=C*CC.C+C2H6 1.27E+04 2.51 9154. ! est from ch3 ! C#CCCC*C+C2H5 = C#CC.CC*C+C2H6 4.22E+03 2.51 7620 ! est from ch3 C#CCCC#C+C2H5=C#CCC.C#C+C2H6 8.45E+03 2.51 7620. ! est from ch3 C#CCC+C2H5=C#CC.C+C2H6 4.22E+03 2.51 7620. ! est from ch3 C*C*CC+C2H5=CC#CC.+C2H6 2.11E+03 2.51 7270. ! est from ch3 C2C*C+C2H5=C2.C*C+C2H6 1.27E+04 2.51 9052. ! est from ch3 C*CC+C2H5=C*CC.+C2H6 6.34E+03 2.51 9034. ! est from ch3 ! H2O2+C2H5 = HO2+C2H6 0.00E+00 0.00 0 !use reverse CH2O+C2H5=HCO+C2H6 1.32E+04 2.51 6792. ! est from ch3 C*C*C+C2H5=C#CC.+C2H6 8.45E+03 2.51 8804. ! est from ch3 C#CC+C2H5=C#CC.+C2H6 6.34E+03 2.51 9292. ! est from ch3 C*C*CC+C2H5=C#CC.C+C2H6 4.22E+03 2.51 7760. ! est from ch3 CC#CC+C2H5=CC#CC.+C2H6 1.27E+04 2.51 9292. ! est from ch3 ! CYC6H5C+C2H5 = CYC6H5C.+C2H6 6.34E+03 2.51 9212 ! est from ch3 C*C*CC+C2H5=C*CC.*C+C2H6 6.34E+03 2.51 9158. ! est from ch3 CC*OC+C2H5=CC*OC.+C2H6 2.56E+04 2.51 10283. ! prim. part. reson CH3CHO+C2H5=C.CHO+C2H6 1.28E+04 2.51 10283. ! prim. part. reson C3C+C2H5=C3C.+C2H6 6.60E+03 2.51 8642. ! est from ch3 C#CC*C+C2H5=C#CC.*C+C2H6 2.11E+03 2.51 13294. ! est from ch3 CH3OH+C2H5=C.H2OH+C2H6 1.50E+04 2.51 10706. ! prim. part. reson ! CCCC+C2H5 = CCCC.+C2H6 3.96E+04 2.51 11632 ! est from ch3 ! CCCC+C2H5 = CCC.C+C2H6 2.64E+04 2.51 9910 ! est from ch3 CCCC+C2H5=CCCC.+C2H6 1.98E+04 2.51 11632. ! k/2 CCCC+C2H5=CCC.C+C2H6 1.32E+04 2.51 9910. ! k/2 ! CCC+C2H5=CC.C+C2H6 1.32E+04 2.51 9910. ! est from ch3 ! CC7H1013+C2H5 = CC7H913S.+C2H6 1.32E+04 2.51 9682 ! est from ch3 C*CC*C+C2H5=C*CC.*C+C2H6 4.22E+03 2.51 13294. ! est from ch3 ! C2H6+C2H5 = C2H5+C2H6 3.96E+04 2.51 11632 ! est from ch3 self rxn CCC+C2H5=CCC.+C2H6 3.96E+04 2.51 11632. ! est from ch3 C3C+C2H5=C2CC.+C2H6 5.94E+04 2.51 11632. ! est from ch3 C*CCC+C2H5=C*CCC.+C2H6 1.98E+04 2.51 11632. ! est from ch3 CH3OH+C2H5=CH3O.+C2H6 6.60E+03 2.51 13556. ! est from ch3 ! H2+C2H5 = H+C2H6 1.32E+04 2.51 13647 ! est from ch3 (use rev.) ! CH4+C2H5 = CH3+C2H6 2.64E+04 2.51 14050 ! mod E. (use rev.) C*C*O+C2H5=C.*C*O+C2H6 4.22E+03 2.51 14472. ! est from ch3 ! C*CCCC*C+C2H5 = C*CCCC.*C+C2H6 1.32E+04 2.51 14792 ! est from ch3 ! C#CCCC*C+C2H5 = C#CCCC.*C+C2H6 6.60E+03 2.51 14792 ! est from ch3 ! CC7H1013+C2H5 = CC7H913V.+C2H6 2.64E+04 2.51 14788 ! est from ch3 C*CC+C2H5=C*C.C+C2H6 6.60E+03 2.51 14792. ! est from ch3 CY13PD+C2H5=CY13PD1.+C2H6 1.32E+04 2.51 14792. ! est from ch3 ! CY13PD+C2H5 = CY13PD2.+C2H6 1.32E+04 2.51 14792 ! est from ch3 CC*CC+C2H5=CC.*CC+C2H6 1.32E+04 2.51 14792. ! est from ch3 C*CCC+C2H5=C*C.CC+C2H6 6.60E+03 2.51 14796. ! est from ch3 C2H4+C2H5=C2H3+C2H6 2.64E+04 2.51 15672. ! est from ch3 C#CC*C+C2H5=C#CC*C.+C2H6 1.32E+04 2.51 15672. ! est from ch3 ! C*CCCC*C+C2H5 = C*CCCC*C.+C2H6 2.64E+04 2.51 15672 ! est from ch3 C2C*C+C2H5=C2C*C.+C2H6 1.32E+04 2.51 15672. ! est from ch3 ! C#CCCC*C+C2H5 = C#CCCC*C.+C2H6 1.32E+04 2.51 15672 ! est from ch3 C*CC*C+C2H5=C*CC*C.+C2H6 2.64E+04 2.51 15672. ! est from ch3 C*CC+C2H5=C.*CC+C2H6 1.32E+04 2.51 15672. ! est from ch3 C*CCC+C2H5=C.*CCC+C2H6 1.32E+04 2.51 15672. ! est from ch3 BENZENE+C2H5=CYC6H5.+C2H6 3.96E+04 2.51 16392. ! est from ch3 ! H2O+C2H5 = OH+C2H6 1.32E+04 2.51 18650 !rev of Baulch (use rev.) ! C#CC#C+C2H5 = C#CC#C.+C2H6 1.32E+04 2.51 32172 ! same as c2h2(use rev.) ! C2H2+C2H5 = C2H+C2H6 1.32E+04 2.51 32172 ! est from ch3 (use rev.) ! CCCCCCCC+C2H5 = CCCCCCC.C+C2H6 2.64E+04 2.51 9910 ! est from ch3 ! CCCCCCCC+C2H5 = CCCCCC.CC+C2H6 2.64E+04 2.51 9910 ! est from ch3 ! CCCCCCCC+C2H5 = CCCCC.CCC+C2H6 2.64E+04 2.51 9910 ! est from ch3 ! CCCCCCCC+C2H5 = CCCCCCCC.+C2H6 3.96E+04 2.51 11632 ! est from ch3 ! NC4OCCCC+C2H5 = NC4OCCCC.+C2H6 3.96E+04 2.51 11632 ! est from ch3 ! NC4OCCCC+C2H5 = NC4OCCC.C+C2H6 2.64E+04 2.51 9910 ! est from ch3 ! NC4OCCCC+C2H5 = NC4OCC.CC+C2H6 2.64E+04 2.51 9910 ! est from ch3 ! NC4OCCCC+C2H5 = NC4OC.CCC+C2H6 1.65E+04 2.51 9023 ! est from ch3 CCOH+C2H5=C.COH+C2H6 1.98E+04 2.51 11632. ! est from ch3 CCOH+C2H5=CC.OH+C2H6 8.26E+03 2.51 9023. ! est from ch3 CCOH+C2H5=CCO.+C2H6 6.60E+03 2.51 13556. ! est from ch3 COC+C2H5=COC.+C2H6 3.00E+04 2.51 10706. ! est from ch3 CCCHO+C2H5=CCC.*O+C2H6 2.39E+03 2.51 6792. ! est from ch3 CCCHO+C2H5=CC.CHO+C2H6 6.80E+03 2.51 8605. ! est from ch3 CCCHO+C2H5=C.CCHO+C2H6 1.98E+04 2.51 11632. ! est from ch3 CCCCCC+C2H5=CCCCCC.+C2H6 3.96E+04 2.51 11632. ! est from ch3 CCCCCC+C2H5=CCCCC.C+C2H6 2.64E+04 2.51 9910. ! est from ch3 CCCCCC+C2H5=CCCC.CC+C2H6 2.64E+04 2.51 9910. ! est from ch3 C2CCC2+C2H5=C2CCC2.+C2H6 7.92E+04 2.51 11632. ! est from ch3 C2CCC2+C2H5=C2CC.C2+C2H6 1.32E+04 2.51 8642. ! est from ch3 CYC6H12+C2H5=CYC6H11+C2H6 7.92E+04 2.51 9682. ! est from ch3 ! *********************C2H3 ABSTRACTION************************* CHD14+C2H3=CYC6H7+C2H4 4.11E+03 2.77 -740. ! est from ch3 CHD13+C2H3=CYC6H7+C2H4 4.11E+03 2.77 -612. ! est from ch3 ! CC7H1013+C2H3 = CC7H913A.+C2H4 4.11E+03 2.77 -606 ! est from ch3 C*CCC*C+C2H3=C*CC.C*C+C2H4 2.05E+03 2.77 -734. ! est from ch3 ! CY13PD+C2H3 = CY13PD5.+C2H4 2.05E+03 2.77 738 ! est from ch3 CY13PD+C2H3=CY13PD5.+C2H4 2.05E+03 2.77 590. ! est from ch3 C#CCC*C+C2H3=C#CC.C*C+C2H4 2.05E+03 2.77 -136. ! est from ch3 CYC6H10+C2H3=CYC6H9A+C2H4 4.11E+03 2.77 836. ! est from ch3 ! INDENE+C2H3 = INDENE.+C2H4 2.05E+03 2.77 836 ! est from ch3 ! C*CCCC*C+C2H3 = C*CCC.C*C+C2H4 4.11E+03 2.77 1190 ! est from ch3 CYC5H8+C2H3=CYPENE3.+C2H4 4.11E+03 2.77 1190. ! est from ch3 ! C#CCCC*C+C2H3 = C#CCC.C*C+C2H4 2.05E+03 2.77 1190 ! est from ch3 C#CCC#C+C2H3=C#CC.C#C+C2H4 2.05E+03 2.77 -30. ! est from ch3 C*CCC+C2H3=C*CC.C+C2H4 2.05E+03 2.77 1190. ! est from ch3 CH3CHO+C2H3=CH3C.*O+C2H4 3.21E+03 2.77 642. ! est from ch3 CC*CC+C2H3=C*CC.C+C2H4 6.16E+03 2.77 3004. ! est from ch3 ! C#CCCC*C+C2H3 = C#CC.CC*C+C2H4 2.05E+03 2.77 1470 ! est from ch3 C#CCCC#C+C2H3=C#CCC.C#C+C2H4 4.11E+03 2.77 1470. ! est from ch3 C#CCC+C2H3=C#CC.C+C2H4 2.05E+03 2.77 1470. ! est from ch3 C*C*CC+C2H3=CC#CC.+C2H4 1.03E+03 2.77 1120. ! est from ch3 C2C*C+C2H3=C2.C*C+C2H4 6.16E+03 2.77 2902. ! est from ch3 C*CC+C2H3=C*CC.+C2H4 3.08E+03 2.77 2884. ! est from ch3 ! H2O2+C2H3 = HO2+C2H4 0.00E+00 0.00 0 !use reverse CH2O+C2H3=HCO+C2H4 6.42E+03 2.77 642. ! est from ch3 C*C*C+C2H3=C#CC.+C2H4 4.11E+03 2.77 2654. ! est from ch3 C#CC+C2H3=C#CC.+C2H4 3.08E+03 2.77 3142. ! est from ch3 C*C*CC+C2H3=C#CC.C+C2H4 2.05E+03 2.77 1610. ! est from ch3 CC#CC+C2H3=CC#CC.+C2H4 6.16E+03 2.77 3142. ! est from ch3 ! CYC6H5C+C2H3 = CYC6H5C.+C2H4 3.08E+03 2.77 3062 ! est from ch3 C*C*CC+C2H3=C*CC.*C+C2H4 3.08E+03 2.77 3008. ! est from ch3 CC*OC+C2H3=CC*OC.+C2H4 1.25E+04 2.77 4133. ! est from ch3 CH3CHO+C2H3=C.CHO+C2H4 6.23E+03 2.77 4133. ! est from ch3 C3C+C2H3=C3C.+C2H4 3.21E+03 2.77 2492. ! est from ch3 C#CC*C+C2H3=C#CC.*C+C2H4 1.03E+03 2.77 7144. ! est from ch3 CH3OH+C2H3=C.H2OH+C2H4 7.29E+03 2.77 4556. ! est from ch3 CCCC+C2H3=CCC.C+C2H4 1.28E+04 2.77 3760. ! est from ch3 CCC+C2H3=CC.C+C2H4 6.42E+03 2.77 3760. ! est from ch3 ! CC7H1013+C2H3 = CC7H913S.+C2H4 6.42E+03 2.77 3532 ! est from ch3 C*CC*C+C2H3=C*CC.*C+C2H4 2.05E+03 2.77 7144. ! est from ch3 CCCC+C2H3=CCCC.+C2H4 1.93E+04 2.77 5482. ! est from ch3 ! C2H6+C2H3 = C2H5+C2H4 1.93E+04 2.77 5482 ! est from ch3 (use rev.) CCC+C2H3=CCC.+C2H4 1.93E+04 2.77 5482. ! est from ch3 C3C+C2H3=C2CC.+C2H4 2.89E+04 2.77 5482. ! est from ch3 C*CCC+C2H3=C*CCC.+C2H4 9.63E+03 2.77 5482. ! est from ch3 CH3OH+C2H3=CH3O.+C2H4 3.21E+03 2.77 7406. ! est from ch3 ! H2+C2H3 = H+C2H4 6.42E+03 2.77 7497 ! est from ch3 (use rev.) ! CH4+C2H3 = CH3+C2H4 1.28E+04 2.77 7900 ! mod E. (use rev.) C*C*O+C2H3=C.*C*O+C2H4 2.05E+03 2.77 8322. ! est from ch3 ! C*CCCC*C+C2H3 = C*CCCC.*C+C2H4 6.42E+03 2.77 8642 ! est from ch3 ! C#CCCC*C+C2H3 = C#CCCC.*C+C2H4 3.21E+03 2.77 8642 ! est from ch3 ! CC7H1013+C2H3 = CC7H913V.+C2H4 1.28E+04 2.77 8638 ! est from ch3 C*CC+C2H3=C*C.C+C2H4 3.21E+03 2.77 8642. ! est from ch3 CY13PD+C2H3=CY13PD1.+C2H4 6.42E+03 2.77 8642. ! est from ch3 ! CY13PD+C2H3 = CY13PD2.+C2H4 6.42E+03 2.77 8642 ! est from ch3 CC*CC+C2H3=CC.*CC+C2H4 6.42E+03 2.77 8642. ! est from ch3 C*CCC+C2H3=C*C.CC+C2H4 3.21E+03 2.77 8646. ! est from ch3 ! C2H4+C2H3 = C2H3+C2H4 1.28E+04 2.77 9522 ! est from ch3 self rxn C#CC*C+C2H3=C#CC*C.+C2H4 6.42E+03 2.77 9522. ! est from ch3 ! C*CCCC*C+C2H3 = C*CCCC*C.+C2H4 1.28E+04 2.77 9522 ! est from ch3 C2C*C+C2H3=C2C*C.+C2H4 6.42E+03 2.77 9522. ! est from ch3 ! C#CCCC*C+C2H3 = C#CCCC*C.+C2H4 6.42E+03 2.77 9522 ! est from ch3 C*CC*C+C2H3=C*CC*C.+C2H4 1.28E+04 2.77 9522. ! est from ch3 C*CC+C2H3=C.*CC+C2H4 6.42E+03 2.77 9522. ! est from ch3 C*CCC+C2H3=C.*CCC+C2H4 6.42E+03 2.77 9522. ! est from ch3 BENZENE+C2H3=CYC6H5.+C2H4 1.93E+04 2.77 10242. ! est from ch3 ! H2O+C2H3 = OH+C2H4 6.42E+03 2.77 10940 !rev of oh+c2h4 (use rev.) ! C#CC#C+C2H3 = C#CC#C.+C2H4 6.42E+03 2.77 26022 ! same as c2h2(use rev) ! C2H2+C2H3 = C2H+C2H4 6.42E+03 2.77 26022 ! est from ch3(use rev.) ! CCCCCCCC+C2H3 = CCCCCCC.C+C2H4 1.28E+04 2.77 3760 ! est from ch3 ! CCCCCCCC+C2H3 = CCCCCC.CC+C2H4 1.28E+04 2.77 3760 ! est from ch3 ! CCCCCCCC+C2H3 = CCCCC.CCC+C2H4 1.28E+04 2.77 3760 ! est from ch3 ! CCCCCCCC+C2H3 = CCCCCCCC.+C2H4 1.93E+04 2.77 5482 ! est from ch3 ! NC4OCCCC+C2H3 = NC4OCCCC.+C2H4 1.93E+04 2.77 5482 ! est from ch3 ! NC4OCCCC+C2H3 = NC4OCCC.C+C2H4 1.28E+04 2.77 3760 ! est from ch3 ! NC4OCCCC+C2H3 = NC4OCC.CC+C2H4 1.28E+04 2.77 3760 ! est from ch3 ! NC4OCCCC+C2H3 = NC4OC.CCC+C2H4 8.03E+03 2.77 2873 ! est from ch3 CCOH+C2H3=C.COH+C2H4 9.63E+03 2.77 5482. ! est from ch3 CCOH+C2H3=CC.OH+C2H4 4.02E+03 2.77 2873. ! est from ch3 CCOH+C2H3=CCO.+C2H4 3.21E+03 2.77 7406. ! est from ch3 COC+C2H3=COC.+C2H4 1.46E+04 2.77 4556. ! est from ch3 CCCHO+C2H3=CCC.*O+C2H4 1.16E+03 2.77 642. ! est from ch3 CCCHO+C2H3=CC.CHO+C2H4 3.31E+03 2.77 2455. ! est from ch3 CCCHO+C2H3=C.CCHO+C2H4 9.63E+03 2.77 5482. ! est from ch3 CCCCCC+C2H3=CCCCCC.+C2H4 1.93E+04 2.77 5482. ! est from ch3 CCCCCC+C2H3=CCCCC.C+C2H4 1.28E+04 2.77 3760. ! est from ch3 CCCCCC+C2H3=CCCC.CC+C2H4 1.28E+04 2.77 3760. ! est from ch3 C2CCC2+C2H3=C2CCC2.+C2H4 3.85E+04 2.77 5482. ! est from ch3 C2CCC2+C2H3=C2CC.C2+C2H4 6.42E+03 2.77 2492. ! est from ch3 CYC6H12+C2H3=CYC6H11+C2H4 3.85E+04 2.77 3532. ! est from ch3 C*CCC2+C2H3=C*CC.C2+C2H4 1.03E+03 2.77 -128. ! E est from ch3 C*CCC2+C2H3=C*CCC2.+C2H4 1.93E+04 2.77 5482. ! E est from ch3 C*CCC2+C2H3=C.*CCC2+C2H4 6.42E+03 2.77 9522. ! E est from ch3 C*CCC2+C2H3=C*C.CC2+C2H4 3.21E+03 2.77 8642. ! E est from ch3 C2C*CC+C2H3=C*CC.C2+C2H4 3.08E+03 2.77 2870. ! E est from ch3 C2C*CC+C2H3=CC*CC2.+C2H4 6.16E+03 2.77 2902. ! E est from ch3 C2C*CC+C2H3=C2C*C.C+C2H4 3.21E+03 2.77 8642. ! E est from ch3 C*CC2*C+C2H3=C*CC2.*C+C2H4 3.08E+03 2.77 2902. ! E est from ch3 C*CC2*C+C2H3=C*C.C2*C+C2H4 1.03E+03 2.77 7144. ! E est from ch3 C*CC2*C+C2H3=C.*CC2*C+C2H4 6.42E+03 2.77 9522. ! E est from ch3 C*CC2*C+C2H3=C*CC2*C.+C2H4 6.42E+03 2.77 9522. ! E est from ch3 C*CCCC+C2H3=C*CC.CC+C2H4 2.05E+03 2.77 1190. ! E est from ch3 C*CCCC+C2H3=C*CCC.C+C2H4 6.42E+03 2.77 3760. ! E est from ch3 C*CCCC+C2H3=C*CCCC.+C2H4 9.63E+03 2.77 5482. ! E est from ch3 CYC5H10+C2H3=CYC5H9.+C2H4 3.21E+04 2.77 3760. ! E est from ch3 ! CC*CCC+C2H3 = CC*CCC.+C2H4 9.63E+03 2.77 5482 ! E est from ch3 ! CC*CCC+C2H3 = CC*CC.C+C2H4 2.05E+03 2.77 1190 ! E est from ch3 ! CC*CCC+C2H3 = C.C*CCC+C2H4 3.08E+03 2.77 2902 ! E est from ch3 ! CC*CCC+C2H3 = CC.*CCC+C2H4 3.21E+03 2.77 8642 ! E est from ch3 ! CC*CCC+C2H3 = CC*C.CC+C2H4 3.21E+03 2.77 8642 ! E est from ch3 ! from c6h6.mec C#CC*CC#C+C2H3=C#CV.C#C+C2H4 2.05E+03 2.77 7140. ! E est from ch3 C*C*CC*V+C2H3=AC*C*C.+C2H4 4.11E+03 2.77 2662. ! est from ch3 C*C*CC*V+C2H3=AC.*C*C+C2H4 2.05E+03 2.77 1470. ! est from ch3 C*C*CCC#C+C2H3=AC*C*C.+C2H4 2.05E+03 2.77 512. ! est from ch3 C*C*CCC#C+C2H3=C*C*C.CE+C2H4 1.03E+03 2.77 1470. ! est from ch3 C*C*CCC#C+C2H3=C#CCC.C#C+C2H4 2.05E+03 2.77 1516. ! est from ch3 C#CC#CC*C+C2H3=C#CC#CV.+C2H4 6.42E+03 2.77 9522. ! est from ch3 C#CC#CC*C+C2H3=V*V*V.+C2H4 1.03E+03 2.77 7150. ! est from ch3 C#CC*C*V+C2H3=C#CV.C#C+C2H4 2.05E+03 2.77 3008. ! est from ch3 C#CC*C*V+C2H3=V*V*V.+C2H4 1.03E+03 2.77 3710. ! est from ch3 C*C*C*C*V+C2H3=V*V*V.+C2H4 4.11E+03 2.77 -422. ! est from ch3 FULVENE+C2H3=CYC5V.+C2H4 6.42E+03 2.77 9522. ! est from ch3 FULVENE+C2H3=CYC52.V+C2H4 6.42E+03 2.77 8642. ! est from ch3 FULVENE+C2H3=CYC53.V+C2H4 6.42E+03 2.77 8642. ! est from ch3 ME2CYBE+C2H3=ME2.CYBE+C2H4 1.28E+04 2.77 9522. ! est from ch3 ME2CYBE+C2H3=ME2CYBE.+C2H4 6.42E+03 2.77 8642. ! est from ch3 V(C#C)V+C2H3=V(E)C*C.+C2H4 6.42E+03 2.77 9522. ! est from ch3 V(C#C)V+C2H3=V(E)C.*C+C2H4 1.03E+03 2.77 7144. ! est from ch3 V(C#C)V+C2H3=VC(E)*C.+C2H4 6.42E+03 2.77 9522. ! est from ch3 C#CC(*)E+C2H3=C#CC(*.)E+C2H4 6.42E+03 2.77 9522. ! est from ch3 C#CC*CC*C+C2H3=C#CC.*CV+C2H4 1.03E+03 2.77 7138. ! est from ch3 C#CC*CC*C+C2H3=C#CC*C.V+C2H4 1.03E+03 2.77 7138. ! est from ch3 C#CC*CC*C+C2H3=AC*C*C.+C2H4 1.03E+03 2.77 6794. ! est from ch3 C#CC*CC*C+C2H3=C#CC*CV.+C2H4 6.42E+03 2.77 9522. ! est from ch3 ! *********************C2H ABSTRACTION************************* CHD14+C2H=CYC6H7+C2H2 4.80E+06 2.00 -1192. ! est from oh CHD13+C2H=CYC6H7+C2H2 4.80E+06 2.00 -1192. ! est from oh ! CC7H1013+C2H = CC7H913A.+C2H2 4.80E+06 2.00 -1192 ! est from oh C*CCC*C+C2H=C*CC.C*C+C2H2 2.40E+06 2.00 -1192. ! est from oh CY13PD+C2H=CY13PD5.+C2H2 2.40E+06 2.00 -1192. ! est from oh C#CCC*C+C2H=C#CC.C*C+C2H2 2.40E+06 2.00 -1192. ! est from oh CYC6H10+C2H=CYC6H9A+C2H2 4.80E+06 2.00 -1192. ! est from oh ! INDENE+C2H = INDENE.+C2H2 2.40E+06 2.00 -1192 ! est from oh ! C*CCCC*C+C2H = C*CCC.C*C+C2H2 4.80E+06 2.00 -1192 ! est from oh CYC5H8+C2H=CYPENE3.+C2H2 4.80E+06 2.00 -1192. ! est from oh ! C#CCCC*C+C2H = C#CCC.C*C+C2H2 2.40E+06 2.00 -1192 ! est from oh C#CCC#C+C2H=C#CC.C#C+C2H2 2.40E+06 2.00 -1192. ! est from oh C*CCC+C2H=C*CC.C+C2H2 2.40E+06 2.00 -1192. ! est from oh CH3CHO+C2H=CH3C.*O+C2H2 1.20E+06 2.00 -1192. ! est from oh CC*CC+C2H=C*CC.C+C2H2 7.20E+06 2.00 -1192. ! est from oh ! C#CCCC*C+C2H = C#CC.CC*C+C2H2 2.40E+06 2.00 -1192 ! est from oh C#CCCC#C+C2H=C#CCC.C#C+C2H2 4.80E+06 2.00 -1192. ! est from oh C#CCC+C2H=C#CC.C+C2H2 2.40E+06 2.00 -1192. ! est from oh C*C*CC+C2H=CC#CC.+C2H2 1.20E+06 2.00 -1192. ! est from oh C2C*C+C2H=C2.C*C+C2H2 7.20E+06 2.00 -1192. ! est from oh C*CC+C2H=C*CC.+C2H2 3.60E+06 2.00 -1192. ! est from oh ! H2O2+C2H = HO2+C2H2 0.00E+00 0.00 0 !use reverse CH2O+C2H=HCO+C2H2 2.40E+06 2.00 -1192. ! est from oh C*C*C+C2H=C#CC.+C2H2 4.80E+06 2.00 -1192. ! est from oh C#CC+C2H=C#CC.+C2H2 3.60E+06 2.00 -1192. ! est from oh C*C*CC+C2H=C#CC.C+C2H2 2.40E+06 2.00 -1192. ! est from oh CC#CC+C2H=CC#CC.+C2H2 7.20E+06 2.00 -1192. ! est from oh ! CYC6H5C+C2H = CYC6H5C.+C2H2 3.60E+06 2.00 -1192 ! est from oh C*C*CC+C2H=C*CC.*C+C2H2 3.60E+06 2.00 -1192. ! est from oh CC*OC+C2H=CC*OC.+C2H2 7.20E+06 2.00 -1192. ! est from oh CH3CHO+C2H=C.CHO+C2H2 3.60E+06 2.00 -1192. ! est from oh C3C+C2H=C3C.+C2H2 1.20E+06 2.00 -1192. ! est from oh C#CC*C+C2H=C#CC.*C+C2H2 1.20E+06 2.00 -1192. ! est from oh CH3OH+C2H=C.H2OH+C2H2 3.60E+06 2.00 -1192. ! est from oh CCCC+C2H=CCC.C+C2H2 4.80E+06 2.00 -1192. ! est from oh CCC+C2H=CC.C+C2H2 2.40E+06 2.00 -1192. ! est from oh ! CC7H1013+C2H = CC7H913S.+C2H2 2.40E+06 2.00 -1192 ! est from oh C*CC*C+C2H=C*CC.*C+C2H2 2.40E+06 2.00 -1192. ! est from oh CCCC+C2H=CCCC.+C2H2 7.20E+06 2.00 -1192. ! est from oh C2H6+C2H=C2H5+C2H2 7.20E+06 2.00 -1192. ! est from oh CCC+C2H=CCC.+C2H2 7.20E+06 2.00 -1192. ! est from oh C3C+C2H=C2CC.+C2H2 1.08E+07 2.00 -1192. ! est from oh C*CCC+C2H=C*CCC.+C2H2 3.60E+06 2.00 -1192. ! est from oh CH3OH+C2H=CH3O.+C2H2 1.20E+06 2.00 -980. ! est from oh H2+C2H=H+C2H2 2.80E+10 0.90 1900. ! k/2 from Glass (93) CH4+C2H=CH3+C2H2 4.80E+06 2.00 -600. ! based on OH, adj. E to fit data C*C*O+C2H=C.*C*O+C2H2 2.40E+06 2.00 -956. ! est from oh ! C*CCCC*C+C2H = C*CCCC.*C+C2H2 2.40E+06 2.00 -880 ! est from oh ! C#CCCC*C+C2H = C#CCCC.*C+C2H2 1.20E+06 2.00 -880 ! est from oh ! CC7H1013+C2H = CC7H913V.+C2H2 4.80E+06 2.00 -882 ! est from oh C*CC+C2H=C*C.C+C2H2 1.20E+06 2.00 -880. ! est from oh CY13PD+C2H=CY13PD1.+C2H2 2.40E+06 2.00 -880. ! est from oh ! CY13PD+C2H = CY13PD2.+C2H2 2.40E+06 2.00 -880 ! est from oh CC*CC+C2H=CC.*CC+C2H2 2.40E+06 2.00 -880. ! est from oh C*CCC+C2H=C*C.CC+C2H2 1.20E+06 2.00 -878. ! est from oh C2H4+C2H=C2H3+C2H2 4.80E+06 2.00 -440. ! est from oh C#CC*C+C2H=C#CC*C.+C2H2 2.40E+06 2.00 -440. ! est from oh ! C*CCCC*C+C2H = C*CCCC*C.+C2H2 4.80E+06 2.00 -440 ! est from oh C2C*C+C2H=C2C*C.+C2H2 2.40E+06 2.00 -440. ! est from oh ! C#CCCC*C+C2H = C#CCCC*C.+C2H2 2.40E+06 2.00 -440 ! est from oh C*CC*C+C2H=C*CC*C.+C2H2 4.80E+06 2.00 -440. ! est from oh C*CC+C2H=C.*CC+C2H2 2.40E+06 2.00 -440. ! est from oh C*CCC+C2H=C.*CCC+C2H2 2.40E+06 2.00 -440. ! est from oh BENZENE+C2H=CYC6H5.+C2H2 7.20E+06 2.00 -80. ! est from oh H2O+C2H=OH+C2H2 2.40E+06 2.00 4940. ! from ch4&c2h2 C#CC#C+C2H=C#CC#C.+C2H2 2.40E+06 2.00 10009. ! same as c2h2 ! C2H2+C2H = C2H+C2H2 2.40E+06 2.00 10009 ! same as oh + h2o self rxn ! CCCCCCCC+C2H = CCCCCCC.C+C2H2 4.80E+06 2.00 -1192 ! est from oh ! CCCCCCCC+C2H = CCCCCC.CC+C2H2 4.80E+06 2.00 -1192 ! est from oh ! CCCCCCCC+C2H = CCCCC.CCC+C2H2 4.80E+06 2.00 -1192 ! est from oh ! CCCCCCCC+C2H = CCCCCCCC.+C2H2 7.20E+06 2.00 -1192 ! est from oh ! NC4OCCCC+C2H = NC4OCCCC.+C2H2 7.20E+06 2.00 -1192 ! est from oh ! NC4OCCCC+C2H = NC4OCCC.C+C2H2 4.80E+06 2.00 -1192 ! est from oh ! NC4OCCCC+C2H = NC4OCC.CC+C2H2 4.80E+06 2.00 -1192 ! est from oh ! NC4OCCCC+C2H = NC4OC.CCC+C2H2 4.80E+06 2.00 -1192 ! est from oh CCOH+C2H=C.COH+C2H2 3.60E+06 2.00 -1192. ! est from oh CCOH+C2H=CC.OH+C2H2 2.40E+06 2.00 -1192. ! est from oh CCOH+C2H=CCO.+C2H2 1.20E+06 2.00 -980. ! est from oh COC+C2H=COC.+C2H2 7.20E+06 2.00 -1192. ! est from oh CCCHO+C2H=CCC.*O+C2H2 1.20E+06 2.00 -1192. ! est from oh CCCHO+C2H=CC.CHO+C2H2 2.40E+06 2.00 -1192. ! est from oh CCCHO+C2H=C.CCHO+C2H2 3.60E+06 2.00 -1192. ! est from oh CCCCCC+C2H=CCCCCC.+C2H2 7.20E+06 2.00 -1192. ! est from oh CCCCCC+C2H=CCCCC.C+C2H2 4.80E+06 2.00 -1192. ! est from oh CCCCCC+C2H=CCCC.CC+C2H2 4.80E+06 2.00 -1192. ! est from oh C2CCC2+C2H=C2CCC2.+C2H2 1.44E+07 2.00 -1192. ! est from oh C2CCC2+C2H=C2CC.C2+C2H2 2.40E+06 2.00 -1192. ! est from oh CYC6H12+C2H=CYC6H11+C2H2 1.44E+07 2.00 -1192. ! est from oh ! *********************CCC. ABSTRACTION************************* CHD14+CCC.=CYC6H7+CCC 8.38E+03 2.51 5490. ! est from ch3 CHD13+CCC.=CYC6H7+CCC 8.38E+03 2.51 5618. ! est from ch3 ! CC7H1013+CCC. = CC7H913A.+CCC 8.38E+03 2.51 5624 ! est from ch3 C*CCC*C+CCC.=C*CC.C*C+CCC 4.19E+03 2.51 5496. ! est from ch3 ! CY13PD+CCC. = CY13PD5.+CCC 4.19E+03 2.51 6968 ! est from ch3 CY13PD+CCC.=CY13PD5.+CCC 4.19E+03 2.51 6820. ! est from ch3 C#CCC*C+CCC.=C#CC.C*C+CCC 4.19E+03 2.51 6094. ! est from ch3 CYC6H10+CCC.=CYC6H9A+CCC 8.38E+03 2.51 7066. ! est from ch3 ! INDENE+CCC. = INDENE.+CCC 4.19E+03 2.51 7066 ! est from ch3 ! C*CCCC*C+CCC. = C*CCC.C*C+CCC 8.38E+03 2.51 7420 ! est from ch3 CYC5H8+CCC.=CYPENE3.+CCC 8.38E+03 2.51 7420. ! est from ch3 ! C#CCCC*C+CCC. = C#CCC.C*C+CCC 4.19E+03 2.51 7420 ! est from ch3 C#CCC#C+CCC.=C#CC.C#C+CCC 4.19E+03 2.51 6200. ! est from ch3 C*CCC+CCC.=C*CC.C+CCC 4.19E+03 2.51 7420. ! est from ch3 CH3CHO+CCC.=CH3C.*O+CCC 6.55E+03 2.51 6872. ! est from ch3 CC*CC+CCC.=C*CC.C+CCC 1.26E+04 2.51 9234. ! est from ch3 ! C#CCCC*C+CCC. = C#CC.CC*C+CCC 4.19E+03 2.51 7700 ! est from ch3 C#CCCC#C+CCC.=C#CCC.C#C+CCC 8.38E+03 2.51 7700. ! est from ch3 C#CCC+CCC.=C#CC.C+CCC 4.19E+03 2.51 7700. ! est from ch3 C*C*CC+CCC.=CC#CC.+CCC 2.10E+03 2.51 7350. ! est from ch3 C2C*C+CCC.=C2.C*C+CCC 1.26E+04 2.51 9132. ! est from ch3 C*CC+CCC.=C*CC.+CCC 6.29E+03 2.51 9114. ! est from ch3 ! H2O2+CCC. = HO2+CCC 0.00E+00 0.00 0 !use reverse CH2O+CCC.=HCO+CCC 1.31E+04 2.51 6872. ! est from ch3 C*C*C+CCC.=C#CC.+CCC 8.38E+03 2.51 8884. ! est from ch3 C#CC+CCC.=C#CC.+CCC 6.29E+03 2.51 9372. ! est from ch3 C*C*CC+CCC.=C#CC.C+CCC 4.19E+03 2.51 7840. ! est from ch3 CC#CC+CCC.=CC#CC.+CCC 1.26E+04 2.51 9372. ! est from ch3 ! CYC6H5C+CCC. = CYC6H5C.+CCC 6.29E+03 2.51 9292 ! est from ch3 C*C*CC+CCC.=C*CC.*C+CCC 6.29E+03 2.51 9238. ! est from ch3 CC*OC+CCC.=CC*OC.+CCC 2.54E+04 2.51 10363. ! est from ch3 CH3CHO+CCC.=C.CHO+CCC 1.27E+04 2.51 10363. ! est from ch3 C3C+CCC.=C3C.+CCC 6.55E+03 2.51 8722. ! est from ch3 C#CC*C+CCC.=C#CC.*C+CCC 2.10E+03 2.51 13374. ! est from ch3 CH3OH+CCC.=C.H2OH+CCC 1.49E+04 2.51 10786. ! est from ch3 CCCC+CCC.=CCC.C+CCC 2.62E+04 2.51 9990. ! est from ch3 CCC+CCC.=CC.C+CCC 1.31E+04 2.51 9990. ! est from ch3 ! CC7H1013+CCC. = CC7H913S.+CCC 1.31E+04 2.51 9762 ! est from ch3 C*CC*C+CCC.=C*CC.*C+CCC 4.19E+03 2.51 13374. ! est from ch3 CCCC+CCC.=CCCC.+CCC 3.93E+04 2.51 11712. ! est from ch3 ! C2H6+CCC. = C2H5+CCC 3.93E+04 2.51 11712 ! est from ch3(use rev.) ! CCC+CCC. = CCC.+CCC 3.93E+04 2.51 11712 ! est from ch3 self rxn C3C+CCC.=C2CC.+CCC 5.90E+04 2.51 11712. ! est from ch3 C*CCC+CCC.=C*CCC.+CCC 1.97E+04 2.51 11712. ! est from ch3 CH3OH+CCC.=CH3O.+CCC 6.55E+03 2.51 13636. ! est from ch3 ! H2+CCC. = H+CCC 1.31E+04 2.51 13727 ! est from ch3 (use rev.) ! CH4+CCC. = CH3+CCC 2.62E+04 2.51 14130 ! mod E. (use rev.) C*C*O+CCC.=C.*C*O+CCC 4.19E+03 2.51 14552. ! est from ch3 ! C*CCCC*C+CCC. = C*CCCC.*C+CCC 1.31E+04 2.51 14872 ! est from ch3 ! C#CCCC*C+CCC. = C#CCCC.*C+CCC 6.55E+03 2.51 14872 ! est from ch3 ! CC7H1013+CCC. = CC7H913V.+CCC 2.62E+04 2.51 14868 ! est from ch3 C*CC+CCC.=C*C.C+CCC 6.55E+03 2.51 14872. ! est from ch3 CY13PD+CCC.=CY13PD1.+CCC 1.31E+04 2.51 14872. ! est from ch3 ! CY13PD+CCC. = CY13PD2.+CCC 1.31E+04 2.51 14872 ! est from ch3 CC*CC+CCC.=CC.*CC+CCC 1.31E+04 2.51 14872. ! est from ch3 C*CCC+CCC.=C*C.CC+CCC 6.55E+03 2.51 14876. ! est from ch3 ! C2H4+CCC. = C2H3+CCC 2.62E+04 2.51 15752 ! est from ch3 C#CC*C+CCC.=C#CC*C.+CCC 1.31E+04 2.51 15752. ! est from ch3 ! C*CCCC*C+CCC. = C*CCCC*C.+CCC 2.62E+04 2.51 15752 ! est from ch3 C2C*C+CCC.=C2C*C.+CCC 1.31E+04 2.51 15752. ! est from ch3 ! C#CCCC*C+CCC. = C#CCCC*C.+CCC 1.31E+04 2.51 15752 ! est from ch3 C*CC*C+CCC.=C*CC*C.+CCC 2.62E+04 2.51 15752. ! est from ch3 C*CC+CCC.=C.*CC+CCC 1.31E+04 2.51 15752. ! est from ch3 C*CCC+CCC.=C.*CCC+CCC 1.31E+04 2.51 15752. ! est from ch3 BENZENE+CCC.=CYC6H5.+CCC 3.93E+04 2.51 16472. ! est from ch3 ! H2O+CCC. = OH+CCC 1.31E+04 2.51 18650 !from rev. ! C#CC#C+CCC. = C#CC#C.+CCC 1.31E+04 2.51 32252 ! same as c2h2(use rev.) ! C2H2+CCC. = C2H+CCC 1.31E+04 2.51 32252 ! est from ch3 (use rev.) ! CCCCCCCC+CCC. = CCCCCCC.C+CCC 2.62E+04 2.51 9990 ! est from ch3 ! CCCCCCCC+CCC. = CCCCCC.CC+CCC 2.62E+04 2.51 9990 ! est from ch3 ! CCCCCCCC+CCC. = CCCCC.CCC+CCC 2.62E+04 2.51 9990 ! est from ch3 ! CCCCCCCC+CCC. = CCCCCCCC.+CCC 3.93E+04 2.51 11712 ! est from ch3 ! NC4OCCCC+CCC. = NC4OCCCC.+CCC 3.93E+04 2.51 11712 ! est from ch3 ! NC4OCCCC+CCC. = NC4OCCC.C+CCC 2.62E+04 2.51 9990 ! est from ch3 ! NC4OCCCC+CCC. = NC4OCC.CC+CCC 2.62E+04 2.51 9990 ! est from ch3 ! NC4OCCCC+CCC. = NC4OC.CCC+CCC 1.64E+04 2.51 9103 ! est from ch3 CCOH+CCC.=C.COH+CCC 1.97E+04 2.51 11712. ! est from ch3 CCOH+CCC.=CC.OH+CCC 8.20E+03 2.51 9103. ! est from ch3 CCOH+CCC.=CCO.+CCC 6.55E+03 2.51 13636. ! est from ch3 COC+CCC.=COC.+CCC 2.98E+04 2.51 10786. ! est from ch3 CCCHO+CCC.=CCC.*O+CCC 2.37E+03 2.51 6872. ! est from ch3 CCCHO+CCC.=CC.CHO+CCC 6.75E+03 2.51 8685. ! est from ch3 CCCHO+CCC.=C.CCHO+CCC 1.97E+04 2.51 11712. ! est from ch3 CCCCCC+CCC.=CCCCCC.+CCC 3.93E+04 2.51 11712. ! est from ch3 CCCCCC+CCC.=CCCCC.C+CCC 2.62E+04 2.51 9990. ! est from ch3 CCCCCC+CCC.=CCCC.CC+CCC 2.62E+04 2.51 9990. ! est from ch3 C2CCC2+CCC.=C2CCC2.+CCC 7.86E+04 2.51 11712. ! est from ch3 C2CCC2+CCC.=C2CC.C2+CCC 1.31E+04 2.51 8722. ! est from ch3 CYC6H12+CCC.=CYC6H11+CCC 7.86E+04 2.51 9762. ! est from ch3 ! *********************CC.C ABSTRACTION************************* CHD14+CC.C=CYC6H7+CCC 1.76E+02 2.90 6210. ! est from ch3 CHD13+CC.C=CYC6H7+CCC 1.76E+02 2.90 6338. ! est from ch3 ! CC7H1013+CC.C = CC7H913A.+CCC 1.76E+02 2.90 6344 ! est from ch3 C*CCC*C+CC.C=C*CC.C*C+CCC 8.80E+01 2.90 6216. ! est from ch3 ! CY13PD+CC.C = CY13PD5.+CCC 8.80E+01 2.90 7688 ! est from ch3 CY13PD+CC.C=CY13PD5.+CCC 8.80E+01 2.90 7540. ! est from ch3 C#CCC*C+CC.C=C#CC.C*C+CCC 8.80E+01 2.90 6814. ! est from ch3 CYC6H10+CC.C=CYC6H9A+CCC 1.76E+02 2.90 7786. ! est from ch3 ! INDENE+CC.C = INDENE.+CCC 8.80E+01 2.90 7786 ! est from ch3 ! C*CCCC*C+CC.C = C*CCC.C*C+CCC 1.76E+02 2.90 8140 ! est from ch3 CYC5H8+CC.C=CYPENE3.+CCC 1.76E+02 2.90 8140. ! est from ch3 ! C#CCCC*C+CC.C = C#CCC.C*C+CCC 8.80E+01 2.90 8140 ! est from ch3 C#CCC#C+CC.C=C#CC.C#C+CCC 8.80E+01 2.90 6920. ! est from ch3 C*CCC+CC.C=C*CC.C+CCC 8.80E+01 2.90 8140. ! est from ch3 CH3CHO+CC.C=CH3C.*O+CCC 1.38E+02 2.90 7592. ! est from ch3 CC*CC+CC.C=C*CC.C+CCC 2.64E+02 2.90 9954. ! est from ch3 ! C#CCCC*C+CC.C = C#CC.CC*C+CCC 8.80E+01 2.90 8420 ! est from ch3 C#CCCC#C+CC.C=C#CCC.C#C+CCC 1.76E+02 2.90 8420. ! est from ch3 C#CCC+CC.C=C#CC.C+CCC 8.80E+01 2.90 8420. ! est from ch3 C*C*CC+CC.C=CC#CC.+CCC 4.40E+01 2.90 8070. ! est from ch3 C2C*C+CC.C=C2.C*C+CCC 2.64E+02 2.90 9852. ! est from ch3 C*CC+CC.C=C*CC.+CCC 1.32E+02 2.90 9834. ! est from ch3 ! H2O2+CC.C = HO2+CCC 0.00E+00 0.00 0 !use reverse CH2O+CC.C=HCO+CCC 2.75E+02 2.90 7592. ! est from ch3 C*C*C+CC.C=C#CC.+CCC 1.76E+02 2.90 9604. ! est from ch3 C#CC+CC.C=C#CC.+CCC 1.32E+02 2.90 10092. ! est from ch3 C*C*CC+CC.C=C#CC.C+CCC 8.80E+01 2.90 8560. ! est from ch3 CC#CC+CC.C=CC#CC.+CCC 2.64E+02 2.90 10092. ! est from ch3 ! CYC6H5C+CC.C = CYC6H5C.+CCC 1.32E+02 2.90 10012 ! est from ch3 C*C*CC+CC.C=C*CC.*C+CCC 1.32E+02 2.90 9958. ! est from ch3 CC*OC+CC.C=CC*OC.+CCC 5.34E+02 2.90 11083. ! est from ch3 CH3CHO+CC.C=C.CHO+CCC 2.67E+02 2.90 11083. ! est from ch3 C3C+CC.C=C3C.+CCC 1.38E+02 2.90 9442. ! est from ch3 C#CC*C+CC.C=C#CC.*C+CCC 4.40E+01 2.90 14094. ! est from ch3 CH3OH+CC.C=C.H2OH+CCC 3.12E+02 2.90 11506. ! est from ch3 CCCC+CC.C=CCC.C+CCC 5.50E+02 2.90 10710. ! est from ch3 ! CCC+CC.C = CC.C+CCC 2.75E+02 2.90 10710 ! est from ch3 self rxn ! CC7H1013+CC.C = CC7H913S.+CCC 2.75E+02 2.90 10482 ! est from ch3 C*CC*C+CC.C=C*CC.*C+CCC 8.80E+01 2.90 14094. ! est from ch3 CCCC+CC.C=CCCC.+CCC 8.25E+02 2.90 12432. ! est from ch3 ! C2H6+CC.C = C2H5+CCC 8.25E+02 2.90 12432 ! est from ch3(use rev.) ! CCC+CC.C = CCC.+CCC 8.25E+02 2.90 12432 ! est from ch3 (use rev.) C3C+CC.C=C2CC.+CCC 1.24E+03 2.90 12432. ! est from ch3 C*CCC+CC.C=C*CCC.+CCC 4.13E+02 2.90 12432. ! est from ch3 CH3OH+CC.C=CH3O.+CCC 1.38E+02 2.90 14356. ! est from ch3 ! H2+CC.C = H+CCC 2.75E+02 2.90 14447 ! est from ch3 (use rev.) ! CH4+CC.C = CH3+CCC 5.50E+02 2.90 14850 ! mod E. (use rev.) C*C*O+CC.C=C.*C*O+CCC 8.80E+01 2.90 15272. ! est from ch3 ! C*CCCC*C+CC.C = C*CCCC.*C+CCC 2.75E+02 2.90 15592 ! est from ch3 ! C#CCCC*C+CC.C = C#CCCC.*C+CCC 1.38E+02 2.90 15592 ! est from ch3 ! CC7H1013+CC.C = CC7H913V.+CCC 5.50E+02 2.90 15588 ! est from ch3 C*CC+CC.C=C*C.C+CCC 1.38E+02 2.90 15592. ! est from ch3 CY13PD+CC.C=CY13PD1.+CCC 2.75E+02 2.90 15592. ! est from ch3 ! CY13PD+CC.C = CY13PD2.+CCC 2.75E+02 2.90 15592 ! est from ch3 CC*CC+CC.C=CC.*CC+CCC 2.75E+02 2.90 15592. ! est from ch3 C*CCC+CC.C=C*C.CC+CCC 1.38E+02 2.90 15596. ! est from ch3 ! C2H4+CC.C = C2H3+CCC 5.50E+02 2.90 16472 ! est from ch3 C#CC*C+CC.C=C#CC*C.+CCC 2.75E+02 2.90 16472. ! est from ch3 ! C*CCCC*C+CC.C = C*CCCC*C.+CCC 5.50E+02 2.90 16472 ! est from ch3 C2C*C+CC.C=C2C*C.+CCC 2.75E+02 2.90 16472. ! est from ch3 ! C#CCCC*C+CC.C = C#CCCC*C.+CCC 2.75E+02 2.90 16472 ! est from ch3 C*CC*C+CC.C=C*CC*C.+CCC 5.50E+02 2.90 16472. ! est from ch3 C*CC+CC.C=C.*CC+CCC 2.75E+02 2.90 16472. ! est from ch3 C*CCC+CC.C=C.*CCC+CCC 2.75E+02 2.90 16472. ! est from ch3 BENZENE+CC.C=CYC6H5.+CCC 8.25E+02 2.90 17192. ! est from ch3 ! H2O+CC.C = OH+CCC 2.75E+02 2.90 19830 !from rev. ! C#CC#C+CC.C = C#CC#C.+CCC 2.75E+02 2.90 32972 ! same as c2h2(use rev.) ! C2H2+CC.C = C2H+CCC 2.75E+02 2.90 32972 ! est from ch3 (use rev.) ! CCCCCCCC+CC.C = CCCCCCC.C+CCC 5.50E+02 2.90 10710 ! est from ch3 ! CCCCCCCC+CC.C = CCCCCC.CC+CCC 5.50E+02 2.90 10710 ! est from ch3 ! CCCCCCCC+CC.C = CCCCC.CCC+CCC 5.50E+02 2.90 10710 ! est from ch3 ! CCCCCCCC+CC.C = CCCCCCCC.+CCC 8.25E+02 2.90 12432 ! est from ch3 ! NC4OCCCC+CC.C = NC4OCCCC.+CCC 8.25E+02 2.90 12432 ! est from ch3 ! NC4OCCCC+CC.C = NC4OCCC.C+CCC 5.50E+02 2.90 10710 ! est from ch3 ! NC4OCCCC+CC.C = NC4OCC.CC+CCC 5.50E+02 2.90 10710 ! est from ch3 ! NC4OCCCC+CC.C = NC4OC.CCC+CCC 3.44E+02 2.90 9823 ! est from ch3 CCOH+CC.C=C.COH+CCC 4.13E+02 2.90 12432. ! est from ch3 CCOH+CC.C=CC.OH+CCC 1.72E+02 2.90 9823. ! est from ch3 CCOH+CC.C=CCO.+CCC 1.38E+02 2.90 14356. ! est from ch3 COC+CC.C=COC.+CCC 6.25E+02 2.90 11506. ! est from ch3 CCCHO+CC.C=CCC.*O+CCC 4.98E+01 2.90 7592. ! est from ch3 CCCHO+CC.C=CC.CHO+CCC 1.42E+02 2.90 9405. ! est from ch3 CCCHO+CC.C=C.CCHO+CCC 4.13E+02 2.90 12432. ! est from ch3 CCCCCC+CC.C=CCCCCC.+CCC 8.25E+02 2.90 12432. ! est from ch3 CCCCCC+CC.C=CCCCC.C+CCC 5.50E+02 2.90 10710. ! est from ch3 CCCCCC+CC.C=CCCC.CC+CCC 5.50E+02 2.90 10710. ! est from ch3 C2CCC2+CC.C=C2CCC2.+CCC 1.65E+03 2.90 12432. ! est from ch3 C2CCC2+CC.C=C2CC.C2+CCC 2.75E+02 2.90 9442. ! est from ch3 CYC6H12+CC.C=CYC6H11+CCC 1.65E+03 2.90 10482. ! est from ch3 ! *********************CCCC. ABSTRACTION************************* CHD14+CCCC.=CYC6H7+CCCC 1.17E+04 2.46 5910. ! est from ch3 CHD13+CCCC.=CYC6H7+CCCC 1.17E+04 2.46 6038. ! est from ch3 ! CC7H1013+CCCC. = CC7H913A.+CCCC 1.17E+04 2.46 6044 ! est from ch3 C*CCC*C+CCCC.=C*CC.C*C+CCCC 5.86E+03 2.46 5916. ! est from ch3 ! CY13PD+CCCC. = CY13PD5.+CCCC 5.86E+03 2.46 7388 ! est from ch3 CY13PD+CCCC.=CY13PD5.+CCCC 5.86E+03 2.46 7240. ! est from ch3 C#CCC*C+CCCC.=C#CC.C*C+CCCC 5.86E+03 2.46 6514. ! est from ch3 CYC6H10+CCCC.=CYC6H9A+CCCC 1.17E+04 2.46 7486. ! est from ch3 ! INDENE+CCCC. = INDENE.+CCCC 5.86E+03 2.46 7486 ! est from ch3 ! C*CCCC*C+CCCC. = C*CCC.C*C+CCCC 1.17E+04 2.46 7840 ! est from ch3 CYC5H8+CCCC.=CYPENE3.+CCCC 1.17E+04 2.46 7840. ! est from ch3 ! C#CCCC*C+CCCC. = C#CCC.C*C+CCCC 5.86E+03 2.46 7840 ! est from ch3 C#CCC#C+CCCC.=C#CC.C#C+CCCC 5.86E+03 2.46 6620. ! est from ch3 C*CCC+CCCC.=C*CC.C+CCCC 5.86E+03 2.46 7840. ! est from ch3 CH3CHO+CCCC.=CH3C.*O+CCCC 9.15E+03 2.46 7292. ! est from ch3 CC*CC+CCCC.=C*CC.C+CCCC 1.76E+04 2.46 9654. ! est from ch3 ! C#CCCC*C+CCCC. = C#CC.CC*C+CCCC 5.86E+03 2.46 8120 ! est from ch3 C#CCCC#C+CCCC.=C#CCC.C#C+CCCC 1.17E+04 2.46 8120. ! est from ch3 C#CCC+CCCC.=C#CC.C+CCCC 5.86E+03 2.46 8120. ! est from ch3 C*C*CC+CCCC.=CC#CC.+CCCC 2.93E+03 2.46 7770. ! est from ch3 C2C*C+CCCC.=C2.C*C+CCCC 1.76E+04 2.46 9552. ! est from ch3 C*CC+CCCC.=C*CC.+CCCC 8.78E+03 2.46 9534. ! est from ch3 ! H2O2+CCCC. = HO2+CCCC 0.00E+00 0.00 0 !use reverse CH2O+CCCC.=HCO+CCCC 1.83E+04 2.46 7292. ! est from ch3 C*C*C+CCCC.=C#CC.+CCCC 1.17E+04 2.46 9304. ! est from ch3 C#CC+CCCC.=C#CC.+CCCC 8.78E+03 2.46 9792. ! est from ch3 C*C*CC+CCCC.=C#CC.C+CCCC 5.86E+03 2.46 8260. ! est from ch3 CC#CC+CCCC.=CC#CC.+CCCC 1.76E+04 2.46 9792. ! est from ch3 ! CYC6H5C+CCCC. = CYC6H5C.+CCCC 8.78E+03 2.46 9712 ! est from ch3 C*C*CC+CCCC.=C*CC.*C+CCCC 8.78E+03 2.46 9658. ! est from ch3 CC*OC+CCCC.=CC*OC.+CCCC 3.55E+04 2.46 10783. ! est from ch3 CH3CHO+CCCC.=C.CHO+CCCC 1.78E+04 2.46 10783. ! est from ch3 C3C+CCCC.=C3C.+CCCC 9.15E+03 2.46 9142. ! est from ch3 C#CC*C+CCCC.=C#CC.*C+CCCC 2.93E+03 2.46 13794. ! est from ch3 CH3OH+CCCC.=C.H2OH+CCCC 2.08E+04 2.46 11206. ! est from ch3 CCCC+CCCC.=CCC.C+CCCC 3.66E+04 2.46 10410. ! est from ch3 ! CCC+CCCC. = CC.C+CCCC 1.83E+04 2.46 10410 ! est from ch3 ! CC7H1013+CCCC. = CC7H913S.+CCCC 1.83E+04 2.46 10182 ! est from ch3 C*CC*C+CCCC.=C*CC.*C+CCCC 5.86E+03 2.46 13794. ! est from ch3 ! CCCC+CCCC. = CCCC.+CCCC 5.49E+04 2.46 12132 ! est from ch3 self rxn ! C2H6+CCCC. = C2H5+CCCC 5.49E+04 2.46 12132 ! est from ch3(use rev.) ! CCC+CCCC. = CCC.+CCCC 5.49E+04 2.46 12132 ! est from ch3 C3C+CCCC.=C2CC.+CCCC 8.24E+04 2.46 12132. ! est from ch3 C*CCC+CCCC.=C*CCC.+CCCC 2.75E+04 2.46 12132. ! est from ch3 CH3OH+CCCC.=CH3O.+CCCC 9.15E+03 2.46 14056. ! est from ch3 ! H2+CCCC. = H+CCCC 1.83E+04 2.46 14147 ! est from ch3 (use rev.) ! CH4+CCCC. = CH3+CCCC 3.66E+04 2.46 14550 ! mod E. (use rev.) C*C*O+CCCC.=C.*C*O+CCCC 5.86E+03 2.46 14972. ! est from ch3 ! C*CCCC*C+CCCC. = C*CCCC.*C+CCCC 1.83E+04 2.46 15292 ! est from ch3 ! C#CCCC*C+CCCC. = C#CCCC.*C+CCCC 9.15E+03 2.46 15292 ! est from ch3 ! CC7H1013+CCCC. = CC7H913V.+CCCC 3.66E+04 2.46 15288 ! est from ch3 C*CC+CCCC.=C*C.C+CCCC 9.15E+03 2.46 15292. ! est from ch3 CY13PD+CCCC.=CY13PD1.+CCCC 1.83E+04 2.46 15292. ! est from ch3 ! CY13PD+CCCC. = CY13PD2.+CCCC 1.83E+04 2.46 15292 ! est from ch3 CC*CC+CCCC.=CC.*CC+CCCC 1.83E+04 2.46 15292. ! est from ch3 C*CCC+CCCC.=C*C.CC+CCCC 9.15E+03 2.46 15296. ! est from ch3 ! C2H4+CCCC. = C2H3+CCCC 3.66E+04 2.46 16172 ! est from ch3 C#CC*C+CCCC.=C#CC*C.+CCCC 1.83E+04 2.46 16172. ! est from ch3 ! C*CCCC*C+CCCC. = C*CCCC*C.+CCCC 3.66E+04 2.46 16172 ! est from ch3 C2C*C+CCCC.=C2C*C.+CCCC 1.83E+04 2.46 16172. ! est from ch3 ! C#CCCC*C+CCCC. = C#CCCC*C.+CCCC 1.83E+04 2.46 16172 ! est from ch3 C*CC*C+CCCC.=C*CC*C.+CCCC 3.66E+04 2.46 16172. ! est from ch3 C*CC+CCCC.=C.*CC+CCCC 1.83E+04 2.46 16172. ! est from ch3 C*CCC+CCCC.=C.*CCC+CCCC 1.83E+04 2.46 16172. ! est from ch3 BENZENE+CCCC.=CYC6H5.+CCCC 5.49E+04 2.46 16892. ! est from ch3 ! H2O+CCCC. = OH+CCCC 1.83E+04 2.46 19140 !from rev. ! C#CC#C+CCCC. = C#CC#C.+CCCC 1.83E+04 2.46 32672 ! same as c2h2(use rev.) ! C2H2+CCCC. = C2H+CCCC 1.83E+04 2.46 32672 ! est from ch3 (use rev.) ! CCCCCCCC+CCCC. = CCCCCCC.C+CCCC 3.66E+04 2.46 10410 ! est from ch3 ! CCCCCCCC+CCCC. = CCCCCC.CC+CCCC 3.66E+04 2.46 10410 ! est from ch3 ! CCCCCCCC+CCCC. = CCCCC.CCC+CCCC 3.66E+04 2.46 10410 ! est from ch3 ! CCCCCCCC+CCCC. = CCCCCCCC.+CCCC 5.49E+04 2.46 12132 ! est from ch3 ! NC4OCCCC+CCCC. = NC4OCCCC.+CCCC 5.49E+04 2.46 12132 ! est from ch3 ! NC4OCCCC+CCCC. = NC4OCCC.C+CCCC 3.66E+04 2.46 10410 ! est from ch3 ! NC4OCCCC+CCCC. = NC4OCC.CC+CCCC 3.66E+04 2.46 10410 ! est from ch3 ! NC4OCCCC+CCCC. = NC4OC.CCC+CCCC 2.29E+04 2.46 9523 ! est from ch3 CCOH+CCCC.=C.COH+CCCC 2.75E+04 2.46 12132. ! est from ch3 CCOH+CCCC.=CC.OH+CCCC 1.15E+04 2.46 9523. ! est from ch3 CCOH+CCCC.=CCO.+CCCC 9.15E+03 2.46 14056. ! est from ch3 COC+CCCC.=COC.+CCCC 4.16E+04 2.46 11206. ! est from ch3 CCCHO+CCCC.=CCC.*O+CCCC 3.31E+03 2.46 7292. ! est from ch3 CCCHO+CCCC.=CC.CHO+CCCC 9.43E+03 2.46 9105. ! est from ch3 CCCHO+CCCC.=C.CCHO+CCCC 2.75E+04 2.46 12132. ! est from ch3 CCCCCC+CCCC.=CCCCCC.+CCCC 5.49E+04 2.46 12132. ! est from ch3 CCCCCC+CCCC.=CCCCC.C+CCCC 3.66E+04 2.46 10410. ! est from ch3 CCCCCC+CCCC.=CCCC.CC+CCCC 3.66E+04 2.46 10410. ! est from ch3 C2CCC2+CCCC.=C2CCC2.+CCCC 1.10E+05 2.46 12132. ! est from ch3 C2CCC2+CCCC.=C2CC.C2+CCCC 1.83E+04 2.46 9142. ! est from ch3 CYC6H12+CCCC.=CYC6H11+CCCC 1.10E+05 2.46 10182. ! est from ch3 ! *********************CCC.C ABSTRACTION************************* CHD14+CCC.C=CYC6H7+CCCC 1.52E+02 2.92 6360. ! est from ch3 CHD13+CCC.C=CYC6H7+CCCC 1.52E+02 2.92 6488. ! est from ch3 ! CC7H1013+CCC.C = CC7H913A.+CCCC 1.52E+02 2.92 6494 ! est from ch3 C*CCC*C+CCC.C=C*CC.C*C+CCCC 7.62E+01 2.92 6366. ! est from ch3 ! CY13PD+CCC.C = CY13PD5.+CCCC 7.62E+01 2.92 7838 ! est from ch3 CY13PD+CCC.C=CY13PD5.+CCCC 7.62E+01 2.92 7690. ! est from ch3 C#CCC*C+CCC.C=C#CC.C*C+CCCC 7.62E+01 2.92 6964. ! est from ch3 CYC6H10+CCC.C=CYC6H9A+CCCC 1.52E+02 2.92 7936. ! est from ch3 ! INDENE+CCC.C = INDENE.+CCCC 7.62E+01 2.92 7936 ! est from ch3 ! C*CCCC*C+CCC.C = C*CCC.C*C+CCCC 1.52E+02 2.92 8290 ! est from ch3 CYC5H8+CCC.C=CYPENE3.+CCCC 1.52E+02 2.92 8290. ! est from ch3 ! C#CCCC*C+CCC.C = C#CCC.C*C+CCCC 7.62E+01 2.92 8290 ! est from ch3 C#CCC#C+CCC.C=C#CC.C#C+CCCC 7.62E+01 2.92 7070. ! est from ch3 C*CCC+CCC.C=C*CC.C+CCCC 7.62E+01 2.92 8290. ! est from ch3 CH3CHO+CCC.C=CH3C.*O+CCCC 1.19E+02 2.92 7742. ! est from ch3 CC*CC+CCC.C=C*CC.C+CCCC 2.28E+02 2.92 10104. ! est from ch3 ! C#CCCC*C+CCC.C = C#CC.CC*C+CCCC 7.62E+01 2.92 8570 ! est from ch3 C#CCCC#C+CCC.C=C#CCC.C#C+CCCC 1.52E+02 2.92 8570. ! est from ch3 C#CCC+CCC.C=C#CC.C+CCCC 7.62E+01 2.92 8570. ! est from ch3 C*C*CC+CCC.C=CC#CC.+CCCC 3.81E+01 2.92 8220. ! est from ch3 C2C*C+CCC.C=C2.C*C+CCCC 2.28E+02 2.92 10002. ! est from ch3 C*CC+CCC.C=C*CC.+CCCC 1.14E+02 2.92 9984. ! est from ch3 ! H2O2+CCC.C = HO2+CCCC 0.00E+00 0.00 0 !use reverse CH2O+CCC.C=HCO+CCCC 2.38E+02 2.92 7742. ! est from ch3 C*C*C+CCC.C=C#CC.+CCCC 1.52E+02 2.92 9754. ! est from ch3 C#CC+CCC.C=C#CC.+CCCC 1.14E+02 2.92 10242. ! est from ch3 C*C*CC+CCC.C=C#CC.C+CCCC 7.62E+01 2.92 8710. ! est from ch3 CC#CC+CCC.C=CC#CC.+CCCC 2.28E+02 2.92 10242. ! est from ch3 ! CYC6H5C+CCC.C = CYC6H5C.+CCCC 1.14E+02 2.92 10162 ! est from ch3 C*C*CC+CCC.C=C*CC.*C+CCCC 1.14E+02 2.92 10108. ! est from ch3 CC*OC+CCC.C=CC*OC.+CCCC 4.62E+02 2.92 11233. ! est from ch3 CH3CHO+CCC.C=C.CHO+CCCC 2.31E+02 2.92 11233. ! est from ch3 C3C+CCC.C=C3C.+CCCC 1.19E+02 2.92 9592. ! est from ch3 C#CC*C+CCC.C=C#CC.*C+CCCC 3.81E+01 2.92 14244. ! est from ch3 CH3OH+CCC.C=C.H2OH+CCCC 2.70E+02 2.92 11656. ! est from ch3 ! CCCC+CCC.C = CCC.C+CCCC 4.76E+02 2.92 10860 ! est from ch3 self rxn ! CCC+CCC.C = CC.C+CCCC 2.38E+02 2.92 10860 ! est from ch3 ! CC7H1013+CCC.C = CC7H913S.+CCCC 2.38E+02 2.92 10632 ! est from ch3 C*CC*C+CCC.C=C*CC.*C+CCCC 7.62E+01 2.92 14244. ! est from ch3 ! CCCC+CCC.C = CCCC.+CCCC 7.14E+02 2.92 12582 ! est from ch3 ! C2H6+CCC.C = C2H5+CCCC 7.14E+02 2.92 12582 ! est from ch3(use rev.) ! CCC+CCC.C = CCC.+CCCC 7.14E+02 2.92 12582 ! est from ch3 C3C+CCC.C=C2CC.+CCCC 1.07E+03 2.92 12582. ! est from ch3 C*CCC+CCC.C=C*CCC.+CCCC 3.57E+02 2.92 12582. ! est from ch3 CH3OH+CCC.C=CH3O.+CCCC 1.19E+02 2.92 14506. ! est from ch3 ! H2+CCC.C = H+CCCC 2.38E+02 2.92 14597 ! est from ch3 (use rev.) ! CH4+CCC.C = CH3+CCCC 4.76E+02 2.92 15000 ! mod E. (use rev.) C*C*O+CCC.C=C.*C*O+CCCC 7.62E+01 2.92 15422. ! est from ch3 ! C*CCCC*C+CCC.C = C*CCCC.*C+CCCC 2.38E+02 2.92 15742 ! est from ch3 ! C#CCCC*C+CCC.C = C#CCCC.*C+CCCC 1.19E+02 2.92 15742 ! est from ch3 ! CC7H1013+CCC.C = CC7H913V.+CCCC 4.76E+02 2.92 15738 ! est from ch3 C*CC+CCC.C=C*C.C+CCCC 1.19E+02 2.92 15742. ! est from ch3 CY13PD+CCC.C=CY13PD1.+CCCC 2.38E+02 2.92 15742. ! est from ch3 ! CY13PD+CCC.C = CY13PD2.+CCCC 2.38E+02 2.92 15742 ! est from ch3 CC*CC+CCC.C=CC.*CC+CCCC 2.38E+02 2.92 15742. ! est from ch3 C*CCC+CCC.C=C*C.CC+CCCC 1.19E+02 2.92 15746. ! est from ch3 ! C2H4+CCC.C = C2H3+CCCC 4.76E+02 2.92 16622 ! est from ch3 C#CC*C+CCC.C=C#CC*C.+CCCC 2.38E+02 2.92 16622. ! est from ch3 ! C*CCCC*C+CCC.C = C*CCCC*C.+CCCC 4.76E+02 2.92 16622 ! est from ch3 C2C*C+CCC.C=C2C*C.+CCCC 2.38E+02 2.92 16622. ! est from ch3 ! C#CCCC*C+CCC.C = C#CCCC*C.+CCCC 2.38E+02 2.92 16622 ! est from ch3 C*CC*C+CCC.C=C*CC*C.+CCCC 4.76E+02 2.92 16622. ! est from ch3 C*CC+CCC.C=C.*CC+CCCC 2.38E+02 2.92 16622. ! est from ch3 C*CCC+CCC.C=C.*CCC+CCCC 2.38E+02 2.92 16622. ! est from ch3 BENZENE+CCC.C=CYC6H5.+CCCC 7.14E+02 2.92 17342. ! est from ch3 ! H2O+CCC.C = OH+CCCC 2.38E+02 2.92 19960 !from rev. ! C#CC#C+CCC.C = C#CC#C.+CCCC 2.38E+02 2.92 33122 ! same as c2h2(use rev.) ! C2H2+CCC.C = C2H+CCCC 2.38E+02 2.92 33122 ! est from ch3 (use rev.) ! CCCCCCCC+CCC.C = CCCCCCC.C+CCCC 4.76E+02 2.92 10860 ! est from ch3 ! CCCCCCCC+CCC.C = CCCCCC.CC+CCCC 4.76E+02 2.92 10860 ! est from ch3 ! CCCCCCCC+CCC.C = CCCCC.CCC+CCCC 4.76E+02 2.92 10860 ! est from ch3 ! CCCCCCCC+CCC.C = CCCCCCCC.+CCCC 7.14E+02 2.92 12582 ! est from ch3 ! NC4OCCCC+CCC.C = NC4OCCCC.+CCCC 7.14E+02 2.92 12582 ! est from ch3 ! NC4OCCCC+CCC.C = NC4OCCC.C+CCCC 4.76E+02 2.92 10860 ! est from ch3 ! NC4OCCCC+CCC.C = NC4OCC.CC+CCCC 4.76E+02 2.92 10860 ! est from ch3 ! NC4OCCCC+CCC.C = NC4OC.CCC+CCCC 2.98E+02 2.92 9973 ! est from ch3 CCOH+CCC.C=C.COH+CCCC 3.57E+02 2.92 12582. ! est from ch3 CCOH+CCC.C=CC.OH+CCCC 1.49E+02 2.92 9973. ! est from ch3 CCOH+CCC.C=CCO.+CCCC 1.19E+02 2.92 14506. ! est from ch3 COC+CCC.C=COC.+CCCC 5.41E+02 2.92 11656. ! est from ch3 CCCHO+CCC.C=CCC.*O+CCCC 4.31E+01 2.92 7742. ! est from ch3 CCCHO+CCC.C=CC.CHO+CCCC 1.23E+02 2.92 9555. ! est from ch3 CCCHO+CCC.C=C.CCHO+CCCC 3.57E+02 2.92 12582. ! est from ch3 CCCCCC+CCC.C=CCCCCC.+CCCC 7.14E+02 2.92 12582. ! est from ch3 CCCCCC+CCC.C=CCCCC.C+CCCC 4.76E+02 2.92 10860. ! est from ch3 CCCCCC+CCC.C=CCCC.CC+CCCC 4.76E+02 2.92 10860. ! est from ch3 C2CCC2+CCC.C=C2CCC2.+CCCC 1.43E+03 2.92 12582. ! est from ch3 C2CCC2+CCC.C=C2CC.C2+CCCC 2.38E+02 2.92 9592. ! est from ch3 CYC6H12+CCC.C=CYC6H11+CCCC 1.43E+03 2.92 10632. ! est from ch3 ! *********************C2CC. ABSTRACTION************************* CHD14+C2CC.=CYC6H7+C3C 9.15E+03 2.50 6260. ! est from ch3 CHD13+C2CC.=CYC6H7+C3C 9.15E+03 2.50 6388. ! est from ch3 ! CC7H1013+C2CC. = CC7H913A.+C3C 9.15E+03 2.50 6394 ! est from ch3 C*CCC*C+C2CC.=C*CC.C*C+C3C 4.58E+03 2.50 6266. ! est from ch3 ! CY13PD+C2CC. = CY13PD5.+C3C 4.58E+03 2.50 7738 ! est from ch3 CY13PD+C2CC.=CY13PD5.+C3C 4.58E+03 2.50 7590. ! est from ch3 C#CCC*C+C2CC.=C#CC.C*C+C3C 4.58E+03 2.50 6864. ! est from ch3 CYC6H10+C2CC.=CYC6H9A+C3C 9.15E+03 2.50 7836. ! est from ch3 ! INDENE+C2CC. = INDENE.+C3C 4.58E+03 2.50 7836 ! est from ch3 ! C*CCCC*C+C2CC. = C*CCC.C*C+C3C 9.15E+03 2.50 8190 ! est from ch3 CYC5H8+C2CC.=CYPENE3.+C3C 9.15E+03 2.50 8190. ! est from ch3 ! C#CCCC*C+C2CC. = C#CCC.C*C+C3C 4.58E+03 2.50 8190 ! est from ch3 C#CCC#C+C2CC.=C#CC.C#C+C3C 4.58E+03 2.50 6970. ! est from ch3 C*CCC+C2CC.=C*CC.C+C3C 4.58E+03 2.50 8190. ! est from ch3 CH3CHO+C2CC.=CH3C.*O+C3C 7.15E+03 2.50 7642. ! est from ch3 CC*CC+C2CC.=C*CC.C+C3C 1.37E+04 2.50 10004. ! est from ch3 ! C#CCCC*C+C2CC. = C#CC.CC*C+C3C 4.58E+03 2.50 8470 ! est from ch3 C#CCCC#C+C2CC.=C#CCC.C#C+C3C 9.15E+03 2.50 8470. ! est from ch3 C#CCC+C2CC.=C#CC.C+C3C 4.58E+03 2.50 8470. ! est from ch3 C*C*CC+C2CC.=CC#CC.+C3C 2.29E+03 2.50 8120. ! est from ch3 C2C*C+C2CC.=C2.C*C+C3C 1.37E+04 2.50 9902. ! est from ch3 C*CC+C2CC.=C*CC.+C3C 6.86E+03 2.50 9884. ! est from ch3 ! H2O2+C2CC. = HO2+C3C 0.00E+00 0.00 0 !use reverse CH2O+C2CC.=HCO+C3C 1.43E+04 2.50 7642. ! est from ch3 C*C*C+C2CC.=C#CC.+C3C 9.15E+03 2.50 9654. ! est from ch3 C#CC+C2CC.=C#CC.+C3C 6.86E+03 2.50 10142. ! est from ch3 C*C*CC+C2CC.=C#CC.C+C3C 4.58E+03 2.50 8610. ! est from ch3 CC#CC+C2CC.=CC#CC.+C3C 1.37E+04 2.50 10142. ! est from ch3 ! CYC6H5C+C2CC. = CYC6H5C.+C3C 6.86E+03 2.50 10062 ! est from ch3 C*C*CC+C2CC.=C*CC.*C+C3C 6.86E+03 2.50 10008. ! est from ch3 CC*OC+C2CC.=CC*OC.+C3C 2.77E+04 2.50 11133. ! est from ch3 CH3CHO+C2CC.=C.CHO+C3C 1.39E+04 2.50 11133. ! est from ch3 C3C+C2CC.=C3C.+C3C 7.15E+03 2.50 9492. ! est from ch3 C#CC*C+C2CC.=C#CC.*C+C3C 2.29E+03 2.50 14144. ! est from ch3 CH3OH+C2CC.=C.H2OH+C3C 1.62E+04 2.50 11556. ! est from ch3 ! CCCC+C2CC. = CCC.C+C3C 2.86E+04 2.50 10760 ! est from ch3 ! CCC+C2CC. = CC.C+C3C 1.43E+04 2.50 10760 ! est from ch3 ! CC7H1013+C2CC. = CC7H913S.+C3C 1.43E+04 2.50 10532 ! est from ch3 C*CC*C+C2CC.=C*CC.*C+C3C 4.58E+03 2.50 14144. ! est from ch3 ! CCCC+C2CC. = CCCC.+C3C 4.29E+04 2.50 12482 ! est from ch3 ! C2H6+C2CC. = C2H5+C3C 4.29E+04 2.50 12482 ! est from ch3(use rev.) ! CCC+C2CC. = CCC.+C3C 4.29E+04 2.50 12482 ! est from ch3 ! C3C+C2CC. = C2CC.+C3C 6.44E+04 2.50 12482 ! est from ch3 self rxn C*CCC+C2CC.=C*CCC.+C3C 2.15E+04 2.50 12482. ! est from ch3 CH3OH+C2CC.=CH3O.+C3C 7.15E+03 2.50 14406. ! est from ch3 ! H2+C2CC. = H+C3C 1.43E+04 2.50 14497 ! est from ch3 (use rev.) ! CH4+C2CC. = CH3+C3C 2.86E+04 2.50 14900 ! mod E. (use rev.) C*C*O+C2CC.=C.*C*O+C3C 4.58E+03 2.50 15322. ! est from ch3 ! C*CCCC*C+C2CC. = C*CCCC.*C+C3C 1.43E+04 2.50 15642 ! est from ch3 ! C#CCCC*C+C2CC. = C#CCCC.*C+C3C 7.15E+03 2.50 15642 ! est from ch3 ! CC7H1013+C2CC. = CC7H913V.+C3C 2.86E+04 2.50 15638 ! est from ch3 C*CC+C2CC.=C*C.C+C3C 7.15E+03 2.50 15642. ! est from ch3 CY13PD+C2CC.=CY13PD1.+C3C 1.43E+04 2.50 15642. ! est from ch3 ! CY13PD+C2CC. = CY13PD2.+C3C 1.43E+04 2.50 15642 ! est from ch3 CC*CC+C2CC.=CC.*CC+C3C 1.43E+04 2.50 15642. ! est from ch3 C*CCC+C2CC.=C*C.CC+C3C 7.15E+03 2.50 15646. ! est from ch3 ! C2H4+C2CC. = C2H3+C3C 2.86E+04 2.50 16522 ! est from ch3 C#CC*C+C2CC.=C#CC*C.+C3C 1.43E+04 2.50 16522. ! est from ch3 ! C*CCCC*C+C2CC. = C*CCCC*C.+C3C 2.86E+04 2.50 16522 ! est from ch3 C2C*C+C2CC.=C2C*C.+C3C 1.43E+04 2.50 16522. ! est from ch3 ! C#CCCC*C+C2CC. = C#CCCC*C.+C3C 1.43E+04 2.50 16522 ! est from ch3 C*CC*C+C2CC.=C*CC*C.+C3C 2.86E+04 2.50 16522. ! est from ch3 C*CC+C2CC.=C.*CC+C3C 1.43E+04 2.50 16522. ! est from ch3 C*CCC+C2CC.=C.*CCC+C3C 1.43E+04 2.50 16522. ! est from ch3 BENZENE+C2CC.=CYC6H5.+C3C 4.29E+04 2.50 17242. ! est from ch3 ! H2O+C2CC. = OH+C3C 1.43E+04 2.50 19450 !from rev. ! C#CC#C+C2CC. = C#CC#C.+C3C 1.43E+04 2.50 33022 ! same as c2h2(use rev.) ! C2H2+C2CC. = C2H+C3C 1.43E+04 2.50 33022 ! est from ch3 (use rev.) ! CCCCCCCC+C2CC. = CCCCCCC.C+C3C 2.86E+04 2.50 10760 ! est from ch3 ! CCCCCCCC+C2CC. = CCCCCC.CC+C3C 2.86E+04 2.50 10760 ! est from ch3 ! CCCCCCCC+C2CC. = CCCCC.CCC+C3C 2.86E+04 2.50 10760 ! est from ch3 ! CCCCCCCC+C2CC. = CCCCCCCC.+C3C 4.29E+04 2.50 12482 ! est from ch3 ! NC4OCCCC+C2CC. = NC4OCCCC.+C3C 4.29E+04 2.50 12482 ! est from ch3 ! NC4OCCCC+C2CC. = NC4OCCC.C+C3C 2.86E+04 2.50 10760 ! est from ch3 ! NC4OCCCC+C2CC. = NC4OCC.CC+C3C 2.86E+04 2.50 10760 ! est from ch3 ! NC4OCCCC+C2CC. = NC4OC.CCC+C3C 1.79E+04 2.50 9873 ! est from ch3 CCOH+C2CC.=C.COH+C3C 2.15E+04 2.50 12482. ! est from ch3 CCOH+C2CC.=CC.OH+C3C 8.95E+03 2.50 9873. ! est from ch3 CCOH+C2CC.=CCO.+C3C 7.15E+03 2.50 14406. ! est from ch3 COC+C2CC.=COC.+C3C 3.25E+04 2.50 11556. ! est from ch3 CCCHO+C2CC.=CCC.*O+C3C 2.59E+03 2.50 7642. ! est from ch3 CCCHO+C2CC.=CC.CHO+C3C 7.37E+03 2.50 9455. ! est from ch3 CCCHO+C2CC.=C.CCHO+C3C 2.15E+04 2.50 12482. ! est from ch3 CCCCCC+C2CC.=CCCCCC.+C3C 4.29E+04 2.50 12482. ! est from ch3 CCCCCC+C2CC.=CCCCC.C+C3C 2.86E+04 2.50 10760. ! est from ch3 CCCCCC+C2CC.=CCCC.CC+C3C 2.86E+04 2.50 10760. ! est from ch3 C2CCC2+C2CC.=C2CCC2.+C3C 8.58E+04 2.50 12482. ! est from ch3 C2CCC2+C2CC.=C2CC.C2+C3C 1.43E+04 2.50 9492. ! est from ch3 CYC6H12+C2CC.=CYC6H11+C3C 8.58E+04 2.50 10532. ! est from ch3 ! *********************C3C. ABSTRACTION************************* CHD14+C3C.=CYC6H7+C3C 3.78E+01 3.12 8160. ! est from ch3 CHD13+C3C.=CYC6H7+C3C 3.78E+01 3.12 8288. ! est from ch3 ! CC7H1013+C3C. = CC7H913A.+C3C 3.78E+01 3.12 8294 ! est from ch3 C*CCC*C+C3C.=C*CC.C*C+C3C 1.89E+01 3.12 8166. ! est from ch3 ! CY13PD+C3C. = CY13PD5.+C3C 1.89E+01 3.12 9638 ! est from ch3 CY13PD+C3C.=CY13PD5.+C3C 1.89E+01 3.12 9490. ! est from ch3 C#CCC*C+C3C.=C#CC.C*C+C3C 1.89E+01 3.12 8764. ! est from ch3 CYC6H10+C3C.=CYC6H9A+C3C 3.78E+01 3.12 9736. ! est from ch3 ! INDENE+C3C. = INDENE.+C3C 1.89E+01 3.12 9736 ! est from ch3 ! C*CCCC*C+C3C. = C*CCC.C*C+C3C 3.78E+01 3.12 10090 ! est from ch3 CYC5H8+C3C.=CYPENE3.+C3C 3.78E+01 3.12 10090. ! est from ch3 ! C#CCCC*C+C3C. = C#CCC.C*C+C3C 1.89E+01 3.12 10090 ! est from ch3 C#CCC#C+C3C.=C#CC.C#C+C3C 1.89E+01 3.12 8870. ! est from ch3 C*CCC+C3C.=C*CC.C+C3C 1.89E+01 3.12 10090. ! est from ch3 CH3CHO+C3C.=CH3C.*O+C3C 2.95E+01 3.12 9542. ! est from ch3 CC*CC+C3C.=C*CC.C+C3C 5.66E+01 3.12 11904. ! est from ch3 ! C#CCCC*C+C3C. = C#CC.CC*C+C3C 1.89E+01 3.12 10370 ! est from ch3 C#CCCC#C+C3C.=C#CCC.C#C+C3C 3.78E+01 3.12 10370. ! est from ch3 C#CCC+C3C.=C#CC.C+C3C 1.89E+01 3.12 10370. ! est from ch3 C*C*CC+C3C.=CC#CC.+C3C 9.44E+00 3.12 10020. ! est from ch3 C2C*C+C3C.=C2.C*C+C3C 5.66E+01 3.12 11802. ! est from ch3 C*CC+C3C.=C*CC.+C3C 2.83E+01 3.12 11784. ! est from ch3 ! H2O2+C3C. = HO2+C3C 0.00E+00 0.00 0 !use reverse CH2O+C3C.=HCO+C3C 5.90E+01 3.12 9542. ! est from ch3 C*C*C+C3C.=C#CC.+C3C 3.78E+01 3.12 11554. ! est from ch3 C#CC+C3C.=C#CC.+C3C 2.83E+01 3.12 12042. ! est from ch3 C*C*CC+C3C.=C#CC.C+C3C 1.89E+01 3.12 10510. ! est from ch3 CC#CC+C3C.=CC#CC.+C3C 5.66E+01 3.12 12042. ! est from ch3 ! CYC6H5C+C3C. = CYC6H5C.+C3C 2.83E+01 3.12 11962 ! est from ch3 C*C*CC+C3C.=C*CC.*C+C3C 2.83E+01 3.12 11908. ! est from ch3 CC*OC+C3C.=CC*OC.+C3C 1.14E+02 3.12 13033. ! est from ch3 CH3CHO+C3C.=C.CHO+C3C 5.72E+01 3.12 13033. ! est from ch3 ! C3C+C3C. = C3C.+C3C 2.95E+01 3.12 11392 ! est from ch3 self rxn C#CC*C+C3C.=C#CC.*C+C3C 9.44E+00 3.12 16044. ! est from ch3 CH3OH+C3C.=C.H2OH+C3C 6.70E+01 3.12 13456. ! est from ch3 ! CCCC+C3C. = CCC.C+C3C 1.18E+02 3.12 12660 ! est from ch3 ! CCC+C3C. = CC.C+C3C 5.90E+01 3.12 12660 ! est from ch3 ! CC7H1013+C3C. = CC7H913S.+C3C 5.90E+01 3.12 12432 ! est from ch3 C*CC*C+C3C.=C*CC.*C+C3C 1.89E+01 3.12 16044. ! est from ch3 ! CCCC+C3C. = CCCC.+C3C 1.77E+02 3.12 14382 ! est from ch3 ! C2H6+C3C. = C2H5+C3C 1.77E+02 3.12 14382 ! est from ch3(use rev.) ! CCC+C3C. = CCC.+C3C 1.77E+02 3.12 14382 ! est from ch3 ! C3C+C3C. = C2CC.+C3C 2.66E+02 3.12 14382 ! est from ch3 C*CCC+C3C.=C*CCC.+C3C 8.85E+01 3.12 14382. ! est from ch3 CH3OH+C3C.=CH3O.+C3C 2.95E+01 3.12 16306. ! est from ch3 ! H2+C3C. = H+C3C 5.90E+01 3.12 16397 ! est from ch3 (use rev.) ! CH4+C3C. = CH3+C3C 1.18E+02 3.12 16800 ! mod E. (use rev.) C*C*O+C3C.=C.*C*O+C3C 1.89E+01 3.12 17222. ! est from ch3 ! C*CCCC*C+C3C. = C*CCCC.*C+C3C 5.90E+01 3.12 17542 ! est from ch3 ! C#CCCC*C+C3C. = C#CCCC.*C+C3C 2.95E+01 3.12 17542 ! est from ch3 ! CC7H1013+C3C. = CC7H913V.+C3C 1.18E+02 3.12 17538 ! est from ch3 C*CC+C3C.=C*C.C+C3C 2.95E+01 3.12 17542. ! est from ch3 CY13PD+C3C.=CY13PD1.+C3C 5.90E+01 3.12 17542. ! est from ch3 ! CY13PD+C3C. = CY13PD2.+C3C 5.90E+01 3.12 17542 ! est from ch3 CC*CC+C3C.=CC.*CC+C3C 5.90E+01 3.12 17542. ! est from ch3 C*CCC+C3C.=C*C.CC+C3C 2.95E+01 3.12 17546. ! est from ch3 ! C2H4+C3C. = C2H3+C3C 1.18E+02 3.12 18422 ! est from ch3 C#CC*C+C3C.=C#CC*C.+C3C 5.90E+01 3.12 18422. ! est from ch3 ! C*CCCC*C+C3C. = C*CCCC*C.+C3C 1.18E+02 3.12 18422 ! est from ch3 C2C*C+C3C.=C2C*C.+C3C 5.90E+01 3.12 18422. ! est from ch3 ! C#CCCC*C+C3C. = C#CCCC*C.+C3C 5.90E+01 3.12 18422 ! est from ch3 C*CC*C+C3C.=C*CC*C.+C3C 1.18E+02 3.12 18422. ! est from ch3 C*CC+C3C.=C.*CC+C3C 5.90E+01 3.12 18422. ! est from ch3 C*CCC+C3C.=C.*CCC+C3C 5.90E+01 3.12 18422. ! est from ch3 BENZENE+C3C.=CYC6H5.+C3C 1.77E+02 3.12 19142. ! est from ch3 ! H2O+C3C. = OH+C3C 5.90E+01 3.12 22340 !from rev. ! C#CC#C+C3C. = C#CC#C.+C3C 5.90E+01 3.12 34922 ! same as c2h2(use rev.) ! C2H2+C3C. = C2H+C3C 5.90E+01 3.12 34922 ! est from ch3 (use rev.) ! CCCCCCCC+C3C. = CCCCCCC.C+C3C 1.18E+02 3.12 12660 ! est from ch3 ! CCCCCCCC+C3C. = CCCCCC.CC+C3C 1.18E+02 3.12 12660 ! est from ch3 ! CCCCCCCC+C3C. = CCCCC.CCC+C3C 1.18E+02 3.12 12660 ! est from ch3 ! CCCCCCCC+C3C. = CCCCCCCC.+C3C 1.77E+02 3.12 14382 ! est from ch3 ! NC4OCCCC+C3C. = NC4OCCCC.+C3C 1.77E+02 3.12 14382 ! est from ch3 ! NC4OCCCC+C3C. = NC4OCCC.C+C3C 1.18E+02 3.12 12660 ! est from ch3 ! NC4OCCCC+C3C. = NC4OCC.CC+C3C 1.18E+02 3.12 12660 ! est from ch3 ! NC4OCCCC+C3C. = NC4OC.CCC+C3C 7.38E+01 3.12 11773 ! est from ch3 CCOH+C3C.=C.COH+C3C 8.85E+01 3.12 14382. ! est from ch3 CCOH+C3C.=CC.OH+C3C 3.69E+01 3.12 11773. ! est from ch3 CCOH+C3C.=CCO.+C3C 2.95E+01 3.12 16306. ! est from ch3 COC+C3C.=COC.+C3C 1.34E+02 3.12 13456. ! est from ch3 CCCHO+C3C.=CCC.*O+C3C 1.07E+01 3.12 9542. ! est from ch3 CCCHO+C3C.=CC.CHO+C3C 3.04E+01 3.12 11355. ! est from ch3 CCCHO+C3C.=C.CCHO+C3C 8.85E+01 3.12 14382. ! est from ch3 CCCCCC+C3C.=CCCCCC.+C3C 1.77E+02 3.12 14382. ! est from ch3 CCCCCC+C3C.=CCCCC.C+C3C 1.18E+02 3.12 12660. ! est from ch3 CCCCCC+C3C.=CCCC.CC+C3C 1.18E+02 3.12 12660. ! est from ch3 C2CCC2+C3C.=C2CCC2.+C3C 3.54E+02 3.12 14382. ! est from ch3 C2CCC2+C3C.=C2CC.C2+C3C 5.90E+01 3.12 11392. ! est from ch3 CYC6H12+C3C.=CYC6H11+C3C 3.54E+02 3.12 12432. ! est from ch3 ! *********************C4H ABSTRACTION************************* CHD14+C#CC#C.=CYC6H7+C#CC#C 4.80E+06 2.00 -1192. !same as c2h CHD13+C#CC#C.=CYC6H7+C#CC#C 4.80E+06 2.00 -1192. !same as c2h ! CC7H1013+C#CC#C. = CC7H913A.+C#CC#C 4.80E+06 2.00 -1192 !same as c2h C*CCC*C+C#CC#C.=C*CC.C*C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CY13PD+C#CC#C.=CY13PD5.+C#CC#C 2.40E+06 2.00 -1192. !same as c2h C#CCC*C+C#CC#C.=C#CC.C*C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CYC6H10+C#CC#C.=CYC6H9A+C#CC#C 4.80E+06 2.00 -1192. !same as c2h ! INDENE+C#CC#C. = INDENE.+C#CC#C 2.40E+06 2.00 -1192 !same as c2h ! C*CCCC*C+C#CC#C. = C*CCC.C*C+C#CC#C 4.80E+06 2.00 -1192 !same as c2h CYC5H8+C#CC#C.=CYPENE3.+C#CC#C 4.80E+06 2.00 -1192. !same as c2h ! C#CCCC*C+C#CC#C. = C#CCC.C*C+C#CC#C 2.40E+06 2.00 -1192 !same as c2h C#CCC#C+C#CC#C.=C#CC.C#C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h C*CCC+C#CC#C.=C*CC.C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CH3CHO+C#CC#C.=CH3C.*O+C#CC#C 1.20E+06 2.00 -1192. !same as c2h CC*CC+C#CC#C.=C*CC.C+C#CC#C 7.20E+06 2.00 -1192. !same as c2h ! C#CCCC*C+C#CC#C. = C#CC.CC*C+C#CC#C 2.40E+06 2.00 -1192 !same as c2h C#CCCC#C+C#CC#C.=C#CCC.C#C+C#CC#C 4.80E+06 2.00 -1192. !same as c2h C#CCC+C#CC#C.=C#CC.C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h C*C*CC+C#CC#C.=CC#CC.+C#CC#C 1.20E+06 2.00 -1192. !same as c2h C2C*C+C#CC#C.=C2.C*C+C#CC#C 7.20E+06 2.00 -1192. !same as c2h C*CC+C#CC#C.=C*CC.+C#CC#C 3.60E+06 2.00 -1192. !same as c2h ! H2O2+C#CC#C. = HO2+C#CC#C 0.00E+00 0.00 0 0 CH2O+C#CC#C.=HCO+C#CC#C 2.40E+06 2.00 -1192. !same as c2h C*C*C+C#CC#C.=C#CC.+C#CC#C 4.80E+06 2.00 -1192. !same as c2h C#CC+C#CC#C.=C#CC.+C#CC#C 3.60E+06 2.00 -1192. !same as c2h C*C*CC+C#CC#C.=C#CC.C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CC#CC+C#CC#C.=CC#CC.+C#CC#C 7.20E+06 2.00 -1192. !same as c2h ! CYC6H5C+C#CC#C. = CYC6H5C.+C#CC#C 3.60E+06 2.00 -1192 !same as c2h C*C*CC+C#CC#C.=C*CC.*C+C#CC#C 3.60E+06 2.00 -1192. !same as c2h CC*OC+C#CC#C.=CC*OC.+C#CC#C 7.20E+06 2.00 -1192. !same as c2h CH3CHO+C#CC#C.=C.CHO+C#CC#C 3.60E+06 2.00 -1192. !same as c2h C3C+C#CC#C.=C3C.+C#CC#C 1.20E+06 2.00 -1192. !same as c2h C#CC*C+C#CC#C.=C#CC.*C+C#CC#C 1.20E+06 2.00 -1192. !same as c2h CH3OH+C#CC#C.=C.H2OH+C#CC#C 3.60E+06 2.00 -1192. !same as c2h CCCC+C#CC#C.=CCC.C+C#CC#C 4.80E+06 2.00 -1192. !same as c2h CCC+C#CC#C.=CC.C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h ! CC7H1013+C#CC#C. = CC7H913S.+C#CC#C 2.40E+06 2.00 -1192 !same as c2h C*CC*C+C#CC#C.=C*CC.*C+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CCCC+C#CC#C.=CCCC.+C#CC#C 7.20E+06 2.00 -1192. !same as c2h C2H6+C#CC#C.=C2H5+C#CC#C 7.20E+06 2.00 -1192. !same as c2h CCC+C#CC#C.=CCC.+C#CC#C 7.20E+06 2.00 -1192. !same as c2h C3C+C#CC#C.=C2CC.+C#CC#C 1.08E+07 2.00 -1192. !same as c2h C*CCC+C#CC#C.=C*CCC.+C#CC#C 3.60E+06 2.00 -1192. !same as c2h CH3OH+C#CC#C.=CH3O.+C#CC#C 1.20E+06 2.00 -980. !same as c2h H2+C#CC#C.=H+C#CC#C 2.80E+10 0.90 1900. !same as c2h CH4+C#CC#C.=CH3+C#CC#C 4.80E+06 2.00 -600. !same as c2h C*C*O+C#CC#C.=C.*C*O+C#CC#C 2.40E+06 2.00 -956. !same as c2h ! C*CCCC*C+C#CC#C. = C*CCCC.*C+C#CC#C 2.40E+06 2.00 -880 !same as c2h ! C#CCCC*C+C#CC#C. = C#CCCC.*C+C#CC#C 1.20E+06 2.00 -880 !same as c2h ! CC7H1013+C#CC#C. = CC7H913V.+C#CC#C 4.80E+06 2.00 -882 !same as c2h C*CC+C#CC#C.=C*C.C+C#CC#C 1.20E+06 2.00 -880. !same as c2h CY13PD+C#CC#C.=CY13PD1.+C#CC#C 2.40E+06 2.00 -880. !same as c2h ! CY13PD+C#CC#C. = CY13PD2.+C#CC#C 2.40E+06 2.00 -880 !same as c2h CC*CC+C#CC#C.=CC.*CC+C#CC#C 2.40E+06 2.00 -880. !same as c2h C*CCC+C#CC#C.=C*C.CC+C#CC#C 1.20E+06 2.00 -1080. !same as c2h C2H4+C#CC#C.=C2H3+C#CC#C 4.80E+06 2.00 -440. !same as c2h C#CC*C+C#CC#C.=C#CC*C.+C#CC#C 2.40E+06 2.00 -440. !same as c2h ! C*CCCC*C+C#CC#C. = C*CCCC*C.+C#CC#C 4.80E+06 2.00 -440 !same as c2h C2C*C+C#CC#C.=C2C*C.+C#CC#C 2.40E+06 2.00 -440. !same as c2h ! C#CCCC*C+C#CC#C. = C#CCCC*C.+C#CC#C 2.40E+06 2.00 -440 !same as c2h C*CC*C+C#CC#C.=C*CC*C.+C#CC#C 4.80E+06 2.00 -440. !same as c2h C*CC+C#CC#C.=C.*CC+C#CC#C 2.40E+06 2.00 -440. !same as c2h C*CCC+C#CC#C.=C.*CCC+C#CC#C 2.40E+06 2.00 -440. !same as c2h BENZENE+C#CC#C.=CYC6H5.+C#CC#C 7.20E+06 2.00 50. !same as c2h H2O+C#CC#C.=OH+C#CC#C 2.40E+06 2.00 4885. !same as c2h ! C#CC#C+C#CC#C. = C#CC#C.+C#CC#C 2.40E+06 2.00 10009 !same as c2h self rxn ! C2H2+C#CC#C. = C2H+C#CC#C 2.40E+06 2.00 10009 !same as c2h CCCCCC+C#CC#C.=CCCCCC.+C#CC#C 7.20E+06 2.00 -1192. !same as c2h CCCCCC+C#CC#C.=CCCCC.C+C#CC#C 4.80E+06 2.00 -1192. !same as c2h CCCCCC+C#CC#C.=CCCC.CC+C#CC#C 4.80E+06 2.00 -1192. !same as c2h C2CCC2+C#CC#C.=C2CCC2.+C#CC#C 1.44E+07 2.00 -1192. !same as c2h C2CCC2+C#CC#C.=C2CC.C2+C#CC#C 2.40E+06 2.00 -1192. !same as c2h CYC6H12+C#CC#C.=CYC6H11+C#CC#C 1.44E+07 2.00 -1192. !same as c2h ! CCCCCCCC+C#CC#C. = CCCCCCC.C+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C#CC#C. = CCCCCC.CC+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C#CC#C. = CCCCC.CCC+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C#CC#C. = CCCCCCCC.+C#CC#C 7.20E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C#CC#C. = NC4OCCCC.+C#CC#C 7.20E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C#CC#C. = NC4OCCC.C+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C#CC#C. = NC4OCC.CC+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C#CC#C. = NC4OC.CCC+C#CC#C 4.80E+06 2.00 -1192 !same as c2h ! *********************C6H ABSTRACTION************************* CHD14+C6H=CYC6H7+C6H2 4.80E+06 2.00 -1192. !same as c2h CHD13+C6H=CYC6H7+C6H2 4.80E+06 2.00 -1192. !same as c2h ! CC7H1013+C6H = CC7H913A.+C6H2 4.80E+06 2.00 -1192 !same as c2h C*CCC*C+C6H=C*CC.C*C+C6H2 2.40E+06 2.00 -1192. !same as c2h CY13PD+C6H=CY13PD5.+C6H2 2.40E+06 2.00 -1192. !same as c2h C#CCC*C+C6H=C#CC.C*C+C6H2 2.40E+06 2.00 -1192. !same as c2h CYC6H10+C6H=CYC6H9A+C6H2 4.80E+06 2.00 -1192. !same as c2h ! INDENE+C6H = INDENE.+C6H2 2.40E+06 2.00 -1192 !same as c2h ! C*CCCC*C+C6H = C*CCC.C*C+C6H2 4.80E+06 2.00 -1192 !same as c2h CYC5H8+C6H=CYPENE3.+C6H2 4.80E+06 2.00 -1192. !same as c2h ! C#CCCC*C+C6H = C#CCC.C*C+C6H2 2.40E+06 2.00 -1192 !same as c2h C#CCC#C+C6H=C#CC.C#C+C6H2 2.40E+06 2.00 -1192. !same as c2h C*CCC+C6H=C*CC.C+C6H2 2.40E+06 2.00 -1192. !same as c2h CH3CHO+C6H=CH3C.*O+C6H2 1.20E+06 2.00 -1192. !same as c2h CC*CC+C6H=C*CC.C+C6H2 7.20E+06 2.00 -1192. !same as c2h ! C#CCCC*C+C6H = C#CC.CC*C+C6H2 2.40E+06 2.00 -1192 !same as c2h C#CCCC#C+C6H=C#CCC.C#C+C6H2 4.80E+06 2.00 -1192. !same as c2h C#CCC+C6H=C#CC.C+C6H2 2.40E+06 2.00 -1192. !same as c2h C*C*CC+C6H=CC#CC.+C6H2 1.20E+06 2.00 -1192. !same as c2h C2C*C+C6H=C2.C*C+C6H2 7.20E+06 2.00 -1192. !same as c2h C*CC+C6H=C*CC.+C6H2 3.60E+06 2.00 -1192. !same as c2h ! H2O2+C6H = HO2+C6H2 0.00E+00 0.00 0 0 CH2O+C6H=HCO+C6H2 2.40E+06 2.00 -1192. !same as c2h C*C*C+C6H=C#CC.+C6H2 4.80E+06 2.00 -1192. !same as c2h C#CC+C6H=C#CC.+C6H2 3.60E+06 2.00 -1192. !same as c2h C*C*CC+C6H=C#CC.C+C6H2 2.40E+06 2.00 -1192. !same as c2h CC#CC+C6H=CC#CC.+C6H2 7.20E+06 2.00 -1192. !same as c2h ! CYC6H5C+C6H = CYC6H5C.+C6H2 3.60E+06 2.00 -1192 !same as c2h C*C*CC+C6H=C*CC.*C+C6H2 3.60E+06 2.00 -1192. !same as c2h CC*OC+C6H=CC*OC.+C6H2 7.20E+06 2.00 -1192. !same as c2h CH3CHO+C6H=C.CHO+C6H2 3.60E+06 2.00 -1192. !same as c2h C3C+C6H=C3C.+C6H2 1.20E+06 2.00 -1192. !same as c2h C#CC*C+C6H=C#CC.*C+C6H2 1.20E+06 2.00 -1192. !same as c2h CH3OH+C6H=C.H2OH+C6H2 3.60E+06 2.00 -1192. !same as c2h CCCC+C6H=CCC.C+C6H2 4.80E+06 2.00 -1192. !same as c2h CCC+C6H=CC.C+C6H2 2.40E+06 2.00 -1192. !same as c2h ! CC7H1013+C6H = CC7H913S.+C6H2 2.40E+06 2.00 -1192 !same as c2h C*CC*C+C6H=C*CC.*C+C6H2 2.40E+06 2.00 -1192. !same as c2h CCCC+C6H=CCCC.+C6H2 7.20E+06 2.00 -1192. !same as c2h C2H6+C6H=C2H5+C6H2 7.20E+06 2.00 -1192. !same as c2h CCC+C6H=CCC.+C6H2 7.20E+06 2.00 -1192. !same as c2h C3C+C6H=C2CC.+C6H2 1.08E+07 2.00 -1192. !same as c2h C*CCC+C6H=C*CCC.+C6H2 3.60E+06 2.00 -1192. !same as c2h CH3OH+C6H=CH3O.+C6H2 1.20E+06 2.00 -980. !same as c2h H2+C6H=H+C6H2 2.80E+10 0.90 1900. !same as c2h CH4+C6H=CH3+C6H2 4.80E+06 2.00 -600. !same as c2h C*C*O+C6H=C.*C*O+C6H2 2.40E+06 2.00 -956. !same as c2h ! C*CCCC*C+C6H = C*CCCC.*C+C6H2 2.40E+06 2.00 -880 !same as c2h ! C#CCCC*C+C6H = C#CCCC.*C+C6H2 1.20E+06 2.00 -880 !same as c2h ! CC7H1013+C6H = CC7H913V.+C6H2 4.80E+06 2.00 -882 !same as c2h C*CC+C6H=C*C.C+C6H2 1.20E+06 2.00 -880. !same as c2h CY13PD+C6H=CY13PD1.+C6H2 2.40E+06 2.00 -880. !same as c2h ! CY13PD+C6H = CY13PD2.+C6H2 2.40E+06 2.00 -880 !same as c2h CC*CC+C6H=CC.*CC+C6H2 2.40E+06 2.00 -880. !same as c2h C*CCC+C6H=C*C.CC+C6H2 1.20E+06 2.00 -1080. !same as c2h C2H4+C6H=C2H3+C6H2 4.80E+06 2.00 -440. !same as c2h C#CC*C+C6H=C#CC*C.+C6H2 2.40E+06 2.00 -440. !same as c2h ! C*CCCC*C+C6H = C*CCCC*C.+C6H2 4.80E+06 2.00 -440 !same as c2h C2C*C+C6H=C2C*C.+C6H2 2.40E+06 2.00 -440. !same as c2h ! C#CCCC*C+C6H = C#CCCC*C.+C6H2 2.40E+06 2.00 -440 !same as c2h C*CC*C+C6H=C*CC*C.+C6H2 4.80E+06 2.00 -440. !same as c2h C*CC+C6H=C.*CC+C6H2 2.40E+06 2.00 -440. !same as c2h C*CCC+C6H=C.*CCC+C6H2 2.40E+06 2.00 -440. !same as c2h BENZENE+C6H=CYC6H5.+C6H2 7.20E+06 2.00 50. !same as c2h H2O+C6H=OH+C6H2 2.40E+06 2.00 4885. !same as c2h C#CC#C+C6H=C#CC#C.+C6H2 2.40E+06 2.00 10009. !same as c2h self rxn C2H2+C6H=C2H+C6H2 2.40E+06 2.00 10009. !same as c2h C*CCHO+C6H=C*CC.*O+C6H2 2.40E+06 2.00 10009. !same as c2h ! CCCCCCCC+C6H = CCCCCCC.C+C6H2 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C6H = CCCCCC.CC+C6H2 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C6H = CCCCC.CCC+C6H2 4.80E+06 2.00 -1192 !same as c2h ! CCCCCCCC+C6H = CCCCCCCC.+C6H2 7.20E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C6H = NC4OCCCC.+C6H2 7.20E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C6H = NC4OCCC.C+C6H2 4.80E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C6H = NC4OCC.CC+C6H2 4.80E+06 2.00 -1192 !same as c2h ! NC4OCCCC+C6H = NC4OC.CCC+C6H2 4.80E+06 2.00 -1192 !same as c2h CCOH+C6H=C.COH+C6H2 3.60E+06 2.00 -1192. !same as c2h CCOH+C6H=CC.OH+C6H2 2.40E+06 2.00 -1192. !same as c2h CCOH+C6H=CCO.+C6H2 1.20E+06 2.00 -980. !same as c2h COC+C6H=COC.+C6H2 7.20E+06 2.00 -1192. !same as c2h CCCHO+C6H=CCC.*O+C6H2 1.20E+06 2.00 -1192. !same as c2h CCCHO+C6H=CC.CHO+C6H2 2.40E+06 2.00 -1192. !same as c2h CCCHO+C6H=C.CCHO+C6H2 3.60E+06 2.00 -1192. !same as c2h CCCCHO+C6H=CCCC.*O+C6H2 1.20E+06 2.00 -1192. !same as c2h CCCCHO+C6H=CCC.C*O+C6H2 2.40E+06 2.00 -1192. !same as c2h CCCCHO+C6H=CC.CC*O+C6H2 2.40E+06 2.00 -1192. !same as c2h CCCCHO+C6H=C.CCC*O+C6H2 3.60E+06 2.00 -1192. !same as c2h ! CCYC2O+C6H = CCYC.CO+C6H2 1.20E+06 2.00 -1192 !same as c2h ! CCYC2O+C6H = CCYCC.O+C6H2 2.40E+06 2.00 -1192 !same as c2h ! CCYC2O+C6H = C.CYC2O+C6H2 3.60E+06 2.00 -1192 !same as c2h CCCCCC+C6H=CCCCCC.+C6H2 7.20E+06 2.00 -1192. !same as c2h CCCCCC+C6H=CCCCC.C+C6H2 4.80E+06 2.00 -1192. !same as c2h CCCCCC+C6H=CCCC.CC+C6H2 4.80E+06 2.00 -1192. !same as c2h C2CCC2+C6H=C2CCC2.+C6H2 1.44E+07 2.00 -1192. !same as c2h C2CCC2+C6H=C2CC.C2+C6H2 2.40E+06 2.00 -1192. !same as c2h CYC6H12+C6H=CYC6H11+C6H2 1.44E+07 2.00 -1192. !same as c2h ! *********************O2 ABSTRACTION************************* CHD14+O2=CYC6H7+HO2 1.20E+14 0.00 32650. ! est CHD13+O2=CYC6H7+HO2 1.20E+14 0.00 33290. ! est ! CC7H1013+O2 = CC7H913A.+HO2 1.20E+14 0.00 33320 ! est C*CCC*C+O2=C*CC.C*C+HO2 6.00E+13 0.00 32680. ! est ! CY13PD+O2 = CY13PD5.+HO2 6.00E+13 0.00 40040 ! est CY13PD+O2=CY13PD5.+HO2 6.00E+13 0.00 39300. ! est C#CCC*C+O2=C#CC.C*C+HO2 6.00E+13 0.00 35670. ! est CYC6H10+O2=CYC6H9A+HO2 1.20E+14 0.00 40530. ! est ! INDENE+O2 = INDENE.+HO2 6.00E+13 0.00 40530 ! est ! C*CCCC*C+O2 = C*CCC.C*C+HO2 1.20E+14 0.00 42300 ! est CYC5H8+O2=CYPENE3.+HO2 1.20E+14 0.00 42300. ! est ! C#CCCC*C+O2 = C#CCC.C*C+HO2 6.00E+13 0.00 42300 ! est C#CCC#C+O2=C#CC.C#C+HO2 6.00E+13 0.00 36200. ! est C*CCC+O2=C*CC.C+HO2 6.00E+13 0.00 42300. ! est CH3CHO+O2=CH3C.*O+HO2 3.00E+13 0.00 40700. ! est CC*CC+O2=C*CC.C+HO2 1.80E+14 0.00 45410. ! est ! C#CCCC*C+O2 = C#CC.CC*C+HO2 6.00E+13 0.00 43700 ! est C#CCCC#C+O2=C#CCC.C#C+HO2 1.20E+14 0.00 43700. ! est C#CCC+O2=C#CC.C+HO2 6.00E+13 0.00 43700. ! est C*C*CC+O2=CC#CC.+HO2 3.00E+13 0.00 41950. ! est C2C*C+O2=C2.C*C+HO2 1.80E+14 0.00 44900. ! est C*CC+O2=C*CC.+HO2 9.00E+13 0.00 44900. ! est ! H2O2+O2 = HO2+HO2 6.00E+13 0.00 40130 ! est(use rev.) CH2O+O2=HCO+HO2 6.00E+13 0.00 40700. ! ref C*C*C+O2=C#CC.+HO2 1.20E+14 0.00 43660. ! est C#CC+O2=C#CC.+HO2 9.00E+13 0.00 46100. ! est C*C*CC+O2=C#CC.C+HO2 6.00E+13 0.00 44400. ! est CC#CC+O2=CC#CC.+HO2 1.80E+14 0.00 46100. ! est ! CYC6H5C+O2 = CYC6H5C.+HO2 9.00E+13 0.00 45700 ! est C*C*CC+O2=C*CC.*C+HO2 9.00E+13 0.00 45430. ! est CC*OC+O2=CC*OC.+HO2 1.80E+14 0.00 46100. ! est CH3CHO+O2=C.CHO+HO2 9.00E+13 0.00 46100. ! est C3C+O2=C3C.+HO2 3.00E+13 0.00 48200. ! est C#CC*C+O2=C#CC.*C+HO2 3.00E+13 0.00 53200. ! est CH3OH+O2=C.H2OH+HO2 9.00E+13 0.00 48200. ! est CCCC+O2=CCC.C+HO2 1.20E+14 0.00 50150. ! est CCC+O2=CC.C+HO2 6.00E+13 0.00 50150. ! est ! CC7H1013+O2 = CC7H913S.+HO2 6.00E+13 0.00 49800 ! est C*CC*C+O2=C*CC.*C+HO2 6.00E+13 0.00 53200. ! est CCCC+O2=CCCC.+HO2 1.80E+14 0.00 52800. ! est C2H6+O2=C2H5+HO2 1.80E+14 0.00 52800. ! est CCC+O2=CCC.+HO2 1.80E+14 0.00 52800. ! est C3C+O2=C2CC.+HO2 2.70E+14 0.00 52800. ! est C*CCC+O2=C*CCC.+HO2 9.00E+13 0.00 52800. ! est CH3OH+O2=CH3O.+HO2 3.00E+13 0.00 55760. ! est ! H2+O2 = H+HO2 6.00E+13 0.00 55900 ! est (use rev.) ! CH4+O2 = CH3+HO2 1.20E+14 0.00 56520 ! est(use rev) C*C*O+O2=C.*C*O+HO2 6.00E+13 0.00 56900. ! est ! C*CCCC*C+O2 = C*CCCC.*C+HO2 6.00E+13 0.00 60700 ! est ! C#CCCC*C+O2 = C#CCCC.*C+HO2 3.00E+13 0.00 60700 ! est ! CC7H1013+O2 = CC7H913V.+HO2 1.20E+14 0.00 60690 ! est C*CC+O2=C*C.C+HO2 3.00E+13 0.00 60700. ! est CY13PD+O2=CY13PD1.+HO2 6.00E+13 0.00 60700. ! est ! CY13PD+O2 = CY13PD2.+HO2 6.00E+13 0.00 60700 ! est CC*CC+O2=CC.*CC+HO2 6.00E+13 0.00 60700. ! est C*CCC+O2=C*C.CC+HO2 3.00E+13 0.00 60710. ! est C2H4+O2=C2H3+HO2 1.20E+14 0.00 62900. ! est C#CC*C+O2=C#CC*C.+HO2 6.00E+13 0.00 62900. ! est ! C*CCCC*C+O2 = C*CCCC*C.+HO2 1.20E+14 0.00 62900 ! est C2C*C+O2=C2C*C.+HO2 6.00E+13 0.00 62900. ! est ! C#CCCC*C+O2 = C#CCCC*C.+HO2 6.00E+13 0.00 62900 ! est C*CC*C+O2=C*CC*C.+HO2 1.20E+14 0.00 62900. ! est C*CC+O2=C.*CC+HO2 6.00E+13 0.00 62900. ! est C*CCC+O2=C.*CCC+HO2 6.00E+13 0.00 62900. ! est BENZENE+O2=CYC6H5.+HO2 1.80E+14 0.00 64700. ! est ! H2O+O2 = OH+HO2 6.00E+13 0.00 71080 ! est(use rev.) C#CC#C+O2=C#CC#C.+HO2 6.00E+13 0.00 84400. ! est C2H2+O2=C2H+HO2 6.00E+13 0.00 84400. ! est ! CCCCCCCC+O2 = CCCCCCC.C+HO2 1.20E+14 0.00 50150 ! est ! CCCCCCCC+O2 = CCCCCC.CC+HO2 1.20E+14 0.00 50150 ! est ! CCCCCCCC+O2 = CCCCC.CCC+HO2 1.20E+14 0.00 50150 ! est ! CCCCCCCC+O2 = CCCCCCCC.+HO2 1.80E+14 0.00 52800 ! est ! NC4OCCCC+O2 = NC4OCCCC.+HO2 1.80E+14 0.00 52800 ! est ! NC4OCCCC+O2 = NC4OCCC.C+HO2 1.20E+14 0.00 50150 ! est ! NC4OCCCC+O2 = NC4OCC.CC+HO2 1.20E+14 0.00 50150 ! est ! NC4OCCCC+O2 = NC4OC.CCC+HO2 1.20E+14 0.00 45700 ! est CCOH+O2=C.COH+HO2 9.00E+13 0.00 52800. ! est CCOH+O2=CC.OH+HO2 6.00E+13 0.00 45700. ! est CCOH+O2=CCO.+HO2 3.00E+13 0.00 55760. ! est COC+O2=COC.+HO2 1.80E+14 0.00 48200. ! est CCCHO+O2=CCC.*O+HO2 3.00E+13 0.00 40700. ! est CCCHO+O2=CC.CHO+HO2 6.00E+13 0.00 43600. ! est CCCHO+O2=C.CCHO+HO2 9.00E+13 0.00 52800. ! est CCCCCC+O2=CCCCCC.+HO2 1.80E+14 0.00 52800. ! est CCCCCC+O2=CCCCC.C+HO2 1.20E+14 0.00 50150. ! est CCCCCC+O2=CCCC.CC+HO2 1.20E+14 0.00 50150. ! est C2CCC2+O2=C2CCC2.+HO2 3.60E+14 0.00 52800. ! est C2CCC2+O2=C2CC.C2+HO2 6.00E+13 0.00 48200. ! est CYC6H12+O2=CYC6H11+HO2 3.60E+14 0.00 49800. ! est !************************ch3o2*********************************** CHD14+CH3OO.=CYC6H7+CH3OOH 6.34E+03 2.69 9487. CHD13+CH3OO.=CYC6H7+CH3OOH 6.34E+03 2.69 9737. ! CC7H1013 + CH3OO. = CC7H913A. + CH3OOH 6.34E+03 2.69 9748 C*CCC*C+CH3OO.=C*CC.C*C+CH3OOH 3.17E+03 2.69 9499. ! CY13PD+CH3OO. = CY13PD5.+CH3OOH 3.17E+03 2.69 12369 CY13PD+CH3OO.=CY13PD5.+CH3OOH 3.17E+03 2.69 12411. C#CCC*C+CH3OO.=C#CC.C*C+CH3OOH 3.17E+03 2.69 10665. CYC6H10+CH3OO.=CYC6H9A+CH3OOH 6.34E+03 2.69 12560. ! INDENE + CH3OO. = INDENE. + CH3OOH 3.17E+03 2.69 12560 ! C*CCCC*C + CH3OO. = C*CCC.C*C + CH3OOH 6.34E+03 2.69 13251 CYC5H8+CH3OO.=CYPENE3.+CH3OOH 6.34E+03 2.69 13251. ! C#CCCC*C + CH3OO. = C#CCC.C*C + CH3OOH 3.17E+03 2.69 13251 C#CCC#C+CH3OO.=C#CC.C#C+CH3OOH 3.17E+03 2.69 10872. C*CCC+CH3OO.=C*CC.C+CH3OOH 3.17E+03 2.69 13251. ! CH3CHO + CH3OO. = CH3C.*O + CH3OOH 1.45E+04 2.69 13197 CC*CC+CH3OO.=C*CC.C+CH3OOH 9.51E+03 2.69 15020. ! C#CCCC*C + CH3OO. = C#CC.CC*C + CH3OOH 3.17E+03 2.69 13797 C#CCCC#C+CH3OO.=C#CCC.C#C+CH3OOH 6.34E+03 2.69 13797. C#CCC+CH3OO.=C#CC.C+CH3OOH 3.17E+03 2.69 13797. C*C*CC+CH3OO.=CC#CC.+CH3OOH 1.59E+03 2.69 13114. C2C*C+CH3OO.=C2.C*C+CH3OOH 9.51E+03 2.69 14821. ! C*CC + CH3OO. = C*CC. + CH3OOH 4.76E+03 2.69 14780 ! H2O2 + CH3OO. = HO2 + CH3OOH 2.90E+04 2.69 12884 ! CH2O + CH3OO. = HCO + CH3OOH 2.90E+04 2.69 13197 ! C*C*C + CH3OO. = C#CC. + CH3OOH 6.34E+03 2.69 14337 ! C#CC + CH3OO. = C#CC. + CH3OOH 4.76E+03 2.69 15289 C*C*CC+CH3OO.=C#CC.C+CH3OOH 3.17E+03 2.69 14070. CC#CC+CH3OO.=CC#CC.+CH3OOH 9.51E+03 2.69 15289. ! CYC6H5C + CH3OO. = CYC6H5C. + CH3OOH 4.76E+03 2.69 15133 C*C*CC+CH3OO.=C*CC.*C+CH3OOH 4.76E+03 2.69 15028. ! CC*OC + CH3OO. = CC*OC. + CH3OOH 4.68E+04 2.69 17218 ! CH3CHO + CH3OO. = C.CHO + CH3OOH 2.34E+04 2.69 17218 C3C+CH3OO.=C3C.+CH3OOH 1.45E+04 2.69 17092. C#CC*C+CH3OO.=C#CC.*C+CH3OOH 1.59E+03 2.69 21274. ! CH3OH + CH3OO. = C.H2OH + CH3OOH 2.97E+04 2.69 18043 CCCC+CH3OO.=CCC.C+CH3OOH 5.80E+04 2.69 18262. ! CCC + CH3OO. = CC.C + CH3OOH 2.90E+04 2.69 18262 ! CC7H1013 + CH3OO. = CC7H913S. + CH3OOH 2.90E+04 2.69 18052 C*CC*C+CH3OO.=C*CC.*C+CH3OOH 3.17E+03 2.69 21274. CCCC+CH3OO.=CCCC.+CH3OOH 8.70E+04 2.69 19852. ! C2H6 + CH3OO. = C2H5 + CH3OOH 8.70E+04 2.69 19852 ! CCC + CH3OO. = CCC. + CH3OOH 8.70E+04 2.69 19852 C3C+CH3OO.=C2CC.+CH3OOH 1.31E+05 2.69 19852. C*CCC+CH3OO.=C*CCC.+CH3OOH 4.35E+04 2.69 19852. ! CH3OH + CH3OO. = CH3O. + CH3OOH 1.45E+04 2.69 21628 ! H2 + CH3OO. = H + CH3OOH 2.90E+04 2.69 21712 ! CH4 + CH3OO. = CH3 + CH3OOH 5.80E+04 2.69 22084 ! C*C*O + CH3OO. = C.*C*O + CH3OOH 3.17E+03 2.69 23067 ! C*CCCC*C + CH3OO. = C*CCCC.*C + CH3OOH 2.90E+04 2.69 24197 ! C#CCCC*C + CH3OO. = C#CCCC.*C + CH3OOH 1.45E+04 2.69 24197 ! CC7H1013 + CH3OO. = CC7H913V. + CH3OOH 5.80E+04 2.69 24192 ! C*CC + CH3OO. = C*C.C + CH3OOH 1.45E+04 2.69 24197 CY13PD+CH3OO.=CY13PD1.+CH3OOH 2.90E+04 2.69 24197. ! CY13PD + CH3OO. = CY13PD2. + CH3OOH 2.90E+04 2.69 24197 CC*CC+CH3OO.=CC.*CC+CH3OOH 2.90E+04 2.69 24197. C*CCC+CH3OO.=C*C.CC+CH3OOH 1.45E+04 2.69 24203. ! C2H4 + CH3OO. = C2H3 + CH3OOH 5.80E+04 2.69 25407 C#CC*C+CH3OO.=C#CC*C.+CH3OOH 2.90E+04 2.69 25407. ! C*CCCC*C + CH3OO. = C*CCCC*C. + CH3OOH 5.80E+04 2.69 25407 C2C*C+CH3OO.=C2C*C.+CH3OOH 2.90E+04 2.69 25407. ! C#CCCC*C + CH3OO. = C#CCCC*C. + CH3OOH 2.90E+04 2.69 25407 C*CC*C+CH3OO.=C*CC*C.+CH3OOH 5.80E+04 2.69 25407. ! C*CC + CH3OO. = C.*CC + CH3OOH 2.90E+04 2.69 25407 C*CCC+CH3OO.=C.*CCC+CH3OOH 2.90E+04 2.69 25407. BENZENE+CH3OO.=CYC6H5.+CH3OOH 8.70E+04 2.69 26397. H2O+CH3OO.=OH+CH3OOH 2.90E+04 2.69 30820. C#CC#C+CH3OO.=C#CC#C.+CH3OOH 2.90E+04 2.69 38812. ! C2H2 + CH3OO. = C2H + CH3OOH 2.90E+04 2.69 38812 ! C*CCHO + CH3OO. = C*CC.*O + CH3OOH 1.45E+04 2.69 12544 ! CCCCCCCC + CH3OO. = CCCCCCC.C + CH3OOH 5.80E+04 2.69 18262 ! CCCCCCCC + CH3OO. = CCCCCC.CC + CH3OOH 5.80E+04 2.69 18262 ! CCCCCCCC + CH3OO. = CCCCC.CCC + CH3OOH 5.80E+04 2.69 18262 ! CCCCCCCC + CH3OO. = CCCCCCCC. + CH3OOH 8.70E+04 2.69 19852 ! NC4OCCCC + CH3OO. = NC4OCCCC. + CH3OOH 8.70E+04 2.69 19852 ! NC4OCCCC + CH3OO. = NC4OCCC.C + CH3OOH 5.80E+04 2.69 18262 ! NC4OCCCC + CH3OO. = NC4OCC.CC + CH3OOH 5.80E+04 2.69 18262 ! NC4OCCCC + CH3OO. = NC4OC.CCC + CH3OOH 2.96E+04 2.69 16533 ! CCOH + CH3OO. = C.COH + CH3OOH 4.35E+04 2.69 19852 ! CCOH + CH3OO. = CC.OH + CH3OOH 1.48E+04 2.69 16533 ! CCOH + CH3OO. = CCO. + CH3OOH 1.45E+04 2.69 21628 ! COC + CH3OO. = COC. + CH3OOH 5.94E+04 2.69 18043 ! CCCHO + CH3OO. = CCC.*O + CH3OOH 1.45E+04 2.69 13197 ! CCCHO + CH3OO. = CC.CHO + CH3OOH 1.06E+04 2.69 15717 ! CCCHO + CH3OO. = C.CCHO + CH3OOH 4.35E+04 2.69 19852 CCCCHO+CH3OO.=CCCC.*O+CH3OOH 1.45E+04 2.69 13197. CCCCHO+CH3OO.=CCC.C*O+CH3OOH 1.06E+04 2.69 15717. CCCCHO+CH3OO.=CC.CC*O+CH3OOH 2.90E+04 2.69 18262. CCCCHO+CH3OO.=C.CCC*O+CH3OOH 4.35E+04 2.69 19852. ! CCYC2O + CH3OO. = CCYC.CO + CH3OOH 7.39E+03 2.69 16533 ! CCYC2O + CH3OO. = CCYCC.O + CH3OOH 1.48E+04 2.69 16533 ! CCYC2O + CH3OO. = C.CYC2O + CH3OOH 4.35E+04 2.69 19852 CCCCCC+CH3OO.=CCCCCC.+CH3OOH 8.70E+04 2.69 19852. CCCCCC+CH3OO.=CCCCC.C+CH3OOH 5.80E+04 2.69 18262. CCCCCC+CH3OO.=CCCC.CC+CH3OOH 5.80E+04 2.69 18262. C2CCC2+CH3OO.=C2CCC2.+CH3OOH 1.74E+05 2.69 19852. C2CCC2+CH3OO.=C2CC.C2+CH3OOH 2.90E+04 2.69 17092. CYC6H12+CH3OO.=CYC6H11+CH3OOH 1.74E+05 2.69 18052. C*CCC2+CH3OO.=C*CC.C2+CH3OOH 1.59E+03 2.69 11983. C*CCC2+CH3OO.=C*CCC2.+CH3OOH 8.70E+04 2.69 19852. C*CCC2+CH3OO.=C.*CCC2+CH3OOH 2.90E+04 2.69 25407. C*CCC2+CH3OO.=C*C.CC2+CH3OOH 1.45E+04 2.69 24197. C2C*CC+CH3OO.=C*CC.C2+CH3OOH 4.76E+03 2.69 14759. C2C*CC+CH3OO.=CC*CC2.+CH3OOH 9.51E+03 2.69 14821. C2C*CC+CH3OO.=C2C*C.C+CH3OOH 1.45E+04 2.69 24197. C*CC2*C+CH3OO.=C*CC2.*C+CH3OOH 4.76E+03 2.69 14821. C*CC2*C+CH3OO.=C*C.C2*C+CH3OOH 1.59E+03 2.69 21274. C*CC2*C+CH3OO.=C.*CC2*C+CH3OOH 2.90E+04 2.69 25407. C*CC2*C+CH3OO.=C*CC2*C.+CH3OOH 2.90E+04 2.69 25407. C*CCCC+CH3OO.=C*CC.CC+CH3OOH 3.17E+03 2.69 13251. C*CCCC+CH3OO.=C*CCC.C+CH3OOH 2.90E+04 2.69 18262. C*CCCC+CH3OO.=C*CCCC.+CH3OOH 4.35E+04 2.69 19852. CYC5H10+CH3OO.=CYC5H9.+CH3OOH 1.45E+05 2.69 18262. ! CC*CCC + CH3OO. = CC*CCC. + CH3OOH 4.35E+04 2.69 19852 ! CC*CCC + CH3OO. = CC*CC.C + CH3OOH 3.17E+03 2.69 13251 ! CC*CCC + CH3OO. = C.C*CCC + CH3OOH 4.76E+03 2.69 14821 ! CC*CCC + CH3OO. = CC.*CCC + CH3OOH 1.45E+04 2.69 24197 ! CC*CCC + CH3OO. = CC*C.CC + CH3OOH 1.45E+04 2.69 24197 !************************cco2*********************************** CHD14+CCOO.=CYC6H7+CCOOH 6.34E+03 2.69 9487. CHD13+CCOO.=CYC6H7+CCOOH 6.34E+03 2.69 9737. ! CC7H1013 + CCOO. = CC7H913A. + CCOOH 6.34E+03 2.69 9748 C*CCC*C+CCOO.=C*CC.C*C+CCOOH 3.17E+03 2.69 9499. ! CY13PD+CCOO. = CY13PD5.+CCOOH 3.17E+03 2.69 12369 CY13PD+CCOO.=CY13PD5.+CCOOH 3.17E+03 2.69 12441. C#CCC*C+CCOO.=C#CC.C*C+CCOOH 3.17E+03 2.69 10665. CYC6H10+CCOO.=CYC6H9A+CCOOH 6.34E+03 2.69 12560. ! INDENE + CCOO. = INDENE. + CCOOH 3.17E+03 2.69 12560 ! C*CCCC*C + CCOO. = C*CCC.C*C + CCOOH 6.34E+03 2.69 13251 CYC5H8+CCOO.=CYPENE3.+CCOOH 6.34E+03 2.69 13251. ! C#CCCC*C + CCOO. = C#CCC.C*C + CCOOH 3.17E+03 2.69 13251 C#CCC#C+CCOO.=C#CC.C#C+CCOOH 3.17E+03 2.69 10872. C*CCC+CCOO.=C*CC.C+CCOOH 3.17E+03 2.69 13251. ! CH3CHO + CCOO. = CH3C.*O + CCOOH 1.45E+04 2.69 13197 CC*CC+CCOO.=C*CC.C+CCOOH 9.51E+03 2.69 15020. ! C#CCCC*C + CCOO. = C#CC.CC*C + CCOOH 3.17E+03 2.69 13797 C#CCCC#C+CCOO.=C#CCC.C#C+CCOOH 6.34E+03 2.69 13797. C#CCC+CCOO.=C#CC.C+CCOOH 3.17E+03 2.69 13797. C*C*CC+CCOO.=CC#CC.+CCOOH 1.59E+03 2.69 13114. C2C*C+CCOO.=C2.C*C+CCOOH 9.51E+03 2.69 14821. ! C*CC + CCOO. = C*CC. + CCOOH 4.76E+03 2.69 14780 ! H2O2 + CCOO. = HO2 + CCOOH 2.90E+04 2.69 12884 ! CH2O + CCOO. = HCO + CCOOH 2.90E+04 2.69 13197 ! C*C*C + CCOO. = C#CC. + CCOOH 6.34E+03 2.69 14337 ! C#CC + CCOO. = C#CC. + CCOOH 4.76E+03 2.69 15289 C*C*CC+CCOO.=C#CC.C+CCOOH 3.17E+03 2.69 14070. CC#CC+CCOO.=CC#CC.+CCOOH 9.51E+03 2.69 15289. ! CYC6H5C + CCOO. = CYC6H5C. + CCOOH 4.76E+03 2.69 15133 C*C*CC+CCOO.=C*CC.*C+CCOOH 4.76E+03 2.69 15028. ! CC*OC + CCOO. = CC*OC. + CCOOH 4.68E+04 2.69 17218 ! CH3CHO + CCOO. = C.CHO + CCOOH 2.34E+04 2.69 17218 C3C+CCOO.=C3C.+CCOOH 1.45E+04 2.69 17092. C#CC*C+CCOO.=C#CC.*C+CCOOH 1.59E+03 2.69 21274. ! CH3OH + CCOO. = C.H2OH + CCOOH 2.97E+04 2.69 18043 CCCC+CCOO.=CCC.C+CCOOH 5.80E+04 2.69 18262. ! CCC + CCOO. = CC.C + CCOOH 2.90E+04 2.69 18262 ! CC7H1013 + CCOO. = CC7H913S. + CCOOH 2.90E+04 2.69 18052 C*CC*C+CCOO.=C*CC.*C+CCOOH 3.17E+03 2.69 21274. CCCC+CCOO.=CCCC.+CCOOH 8.70E+04 2.69 19852. ! C2H6 + CCOO. = C2H5 + CCOOH 8.70E+04 2.69 19852 ! CCC + CCOO. = CCC. + CCOOH 8.70E+04 2.69 19852 C3C+CCOO.=C2CC.+CCOOH 1.31E+05 2.69 19852. C*CCC+CCOO.=C*CCC.+CCOOH 4.35E+04 2.69 19852. ! CH3OH + CCOO. = CH3O. + CCOOH 1.45E+04 2.69 21628 ! H2 + CCOO. = H + CCOOH 2.90E+04 2.69 21712 ! CH4 + CCOO. = CH3 + CCOOH 5.80E+04 2.69 22084 ! C*C*O + CCOO. = C.*C*O + CCOOH 3.17E+03 2.69 23067 ! C*CCCC*C + CCOO. = C*CCCC.*C + CCOOH 2.90E+04 2.69 24197 ! C#CCCC*C + CCOO. = C#CCCC.*C + CCOOH 1.45E+04 2.69 24197 ! CC7H1013 + CCOO. = CC7H913V. + CCOOH 5.80E+04 2.69 24192 ! C*CC + CCOO. = C*C.C + CCOOH 1.45E+04 2.69 24197 CY13PD+CCOO.=CY13PD1.+CCOOH 2.90E+04 2.69 24197. ! CY13PD + CCOO. = CY13PD2. + CCOOH 2.90E+04 2.69 24197 CC*CC+CCOO.=CC.*CC+CCOOH 2.90E+04 2.69 24197. C*CCC+CCOO.=C*C.CC+CCOOH 1.45E+04 2.69 24203. ! C2H4 + CCOO. = C2H3 + CCOOH 5.80E+04 2.69 25407 C#CC*C+CCOO.=C#CC*C.+CCOOH 2.90E+04 2.69 25407. ! C*CCCC*C + CCOO. = C*CCCC*C. + CCOOH 5.80E+04 2.69 25407 C2C*C+CCOO.=C2C*C.+CCOOH 2.90E+04 2.69 25407. ! C#CCCC*C + CCOO. = C#CCCC*C. + CCOOH 2.90E+04 2.69 25407 C*CC*C+CCOO.=C*CC*C.+CCOOH 5.80E+04 2.69 25407. ! C*CC + CCOO. = C.*CC + CCOOH 2.90E+04 2.69 25407 C*CCC+CCOO.=C.*CCC+CCOOH 2.90E+04 2.69 25407. BENZENE+CCOO.=CYC6H5.+CCOOH 8.70E+04 2.69 26397. H2O+CCOO.=OH+CCOOH 2.90E+04 2.69 30820. C#CC#C+CCOO.=C#CC#C.+CCOOH 2.90E+04 2.69 38812. ! C2H2 + CCOO. = C2H + CCOOH 2.90E+04 2.69 38812 ! C*CCHO + CCOO. = C*CC.*O + CCOOH 1.45E+04 2.69 12544 ! CCCCCCCC + CCOO. = CCCCCCC.C + CCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCOO. = CCCCCC.CC + CCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCOO. = CCCCC.CCC + CCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCOO. = CCCCCCCC. + CCOOH 8.70E+04 2.69 19852 ! NC4OCCCC + CCOO. = NC4OCCCC. + CCOOH 8.70E+04 2.69 19852 ! NC4OCCCC + CCOO. = NC4OCCC.C + CCOOH 5.80E+04 2.69 18262 ! NC4OCCCC + CCOO. = NC4OCC.CC + CCOOH 5.80E+04 2.69 18262 ! NC4OCCCC + CCOO. = NC4OC.CCC + CCOOH 2.96E+04 2.69 16533 ! CCOH + CCOO. = C.COH + CCOOH 4.35E+04 2.69 19852 ! CCOH + CCOO. = CC.OH + CCOOH 1.48E+04 2.69 16533 ! CCOH + CCOO. = CCO. + CCOOH 1.45E+04 2.69 21628 ! COC + CCOO. = COC. + CCOOH 5.94E+04 2.69 18043 ! CCCHO + CCOO. = CCC.*O + CCOOH 1.45E+04 2.69 13197 ! CCCHO + CCOO. = CC.CHO + CCOOH 1.06E+04 2.69 15717 ! CCCHO + CCOO. = C.CCHO + CCOOH 4.35E+04 2.69 19852 CCCCHO+CCOO.=CCCC.*O+CCOOH 1.45E+04 2.69 13197. CCCCHO+CCOO.=CCC.C*O+CCOOH 1.06E+04 2.69 15717. CCCCHO+CCOO.=CC.CC*O+CCOOH 2.90E+04 2.69 18262. CCCCHO+CCOO.=C.CCC*O+CCOOH 4.35E+04 2.69 19852. ! CCYC2O + CCOO. = CCYC.CO + CCOOH 7.39E+03 2.69 16533 ! CCYC2O + CCOO. = CCYCC.O + CCOOH 1.48E+04 2.69 16533 ! CCYC2O + CCOO. = C.CYC2O + CCOOH 4.35E+04 2.69 19852 CCCCCC+CCOO.=CCCCCC.+CCOOH 8.70E+04 2.69 19852. CCCCCC+CCOO.=CCCCC.C+CCOOH 5.80E+04 2.69 18262. CCCCCC+CCOO.=CCCC.CC+CCOOH 5.80E+04 2.69 18262. C2CCC2+CCOO.=C2CCC2.+CCOOH 1.74E+05 2.69 19852. C2CCC2+CCOO.=C2CC.C2+CCOOH 2.90E+04 2.69 17092. CYC6H12+CCOO.=CYC6H11+CCOOH 1.74E+05 2.69 18052. C*CCC2+CCOO.=C*CC.C2+CCOOH 1.59E+03 2.69 11983. C*CCC2+CCOO.=C*CCC2.+CCOOH 8.70E+04 2.69 19852. C*CCC2+CCOO.=C.*CCC2+CCOOH 2.90E+04 2.69 25407. C*CCC2+CCOO.=C*C.CC2+CCOOH 1.45E+04 2.69 24197. C2C*CC+CCOO.=C*CC.C2+CCOOH 4.76E+03 2.69 14759. C2C*CC+CCOO.=CC*CC2.+CCOOH 9.51E+03 2.69 14821. C2C*CC+CCOO.=C2C*C.C+CCOOH 1.45E+04 2.69 24197. C*CC2*C+CCOO.=C*CC2.*C+CCOOH 4.76E+03 2.69 14821. C*CC2*C+CCOO.=C*C.C2*C+CCOOH 1.59E+03 2.69 21274. C*CC2*C+CCOO.=C.*CC2*C+CCOOH 2.90E+04 2.69 25407. C*CC2*C+CCOO.=C*CC2*C.+CCOOH 2.90E+04 2.69 25407. C*CCCC+CCOO.=C*CC.CC+CCOOH 3.17E+03 2.69 13251. C*CCCC+CCOO.=C*CCC.C+CCOOH 2.90E+04 2.69 18262. C*CCCC+CCOO.=C*CCCC.+CCOOH 4.35E+04 2.69 19852. CYC5H10+CCOO.=CYC5H9.+CCOOH 1.45E+05 2.69 18262. ! CC*CCC + CCOO. = CC*CCC. + CCOOH 4.35E+04 2.69 19852 ! CC*CCC + CCOO. = CC*CC.C + CCOOH 3.17E+03 2.69 13251 ! CC*CCC + CCOO. = C.C*CCC + CCOOH 4.76E+03 2.69 14821 ! CC*CCC + CCOO. = CC.*CCC + CCOOH 1.45E+04 2.69 24197 ! CC*CCC + CCOO. = CC*C.CC + CCOOH 1.45E+04 2.69 24197 !************************ccco2*********************************** CHD14+CCCOO.=CYC6H7+CCCOOH 6.34E+03 2.69 9487. CHD13+CCCOO.=CYC6H7+CCCOOH 6.34E+03 2.69 9737. ! CC7H1013 + CCCOO. = CC7H913A. + CCCOOH 6.34E+03 2.69 9748 C*CCC*C+CCCOO.=C*CC.C*C+CCCOOH 3.17E+03 2.69 9499. ! CY13PD+CCCOO. = CY13PD5.+CCCOOH 3.17E+03 2.69 12369 CY13PD+CCCOO.=CY13PD5.+CCCOOH 3.17E+03 2.69 12441. C#CCC*C+CCCOO.=C#CC.C*C+CCCOOH 3.17E+03 2.69 10665. CYC6H10+CCCOO.=CYC6H9A+CCCOOH 6.34E+03 2.69 12560. ! INDENE + CCCOO. = INDENE. + CCCOOH 3.17E+03 2.69 12560 ! C*CCCC*C + CCCOO. = C*CCC.C*C + CCCOOH 6.34E+03 2.69 13251 CYC5H8+CCCOO.=CYPENE3.+CCCOOH 6.34E+03 2.69 13251. ! C#CCCC*C + CCCOO. = C#CCC.C*C + CCCOOH 3.17E+03 2.69 13251 C#CCC#C+CCCOO.=C#CC.C#C+CCCOOH 3.17E+03 2.69 10872. C*CCC+CCCOO.=C*CC.C+CCCOOH 3.17E+03 2.69 13251. ! CH3CHO + CCCOO. = CH3C.*O + CCCOOH 1.45E+04 2.69 13197 CC*CC+CCCOO.=C*CC.C+CCCOOH 9.51E+03 2.69 15020. ! C#CCCC*C + CCCOO. = C#CC.CC*C + CCCOOH 3.17E+03 2.69 13797 C#CCCC#C+CCCOO.=C#CCC.C#C+CCCOOH 6.34E+03 2.69 13797. C#CCC+CCCOO.=C#CC.C+CCCOOH 3.17E+03 2.69 13797. C*C*CC+CCCOO.=CC#CC.+CCCOOH 1.59E+03 2.69 13114. C2C*C+CCCOO.=C2.C*C+CCCOOH 9.51E+03 2.69 14821. ! C*CC + CCCOO. = C*CC. + CCCOOH 4.76E+03 2.69 14780 ! H2O2 + CCCOO. = HO2 + CCCOOH 2.90E+04 2.69 12884 ! CH2O + CCCOO. = HCO + CCCOOH 2.90E+04 2.69 13197 ! C*C*C + CCCOO. = C#CC. + CCCOOH 6.34E+03 2.69 14337 ! C#CC + CCCOO. = C#CC. + CCCOOH 4.76E+03 2.69 15289 C*C*CC+CCCOO.=C#CC.C+CCCOOH 3.17E+03 2.69 14070. CC#CC+CCCOO.=CC#CC.+CCCOOH 9.51E+03 2.69 15289. ! CYC6H5C + CCCOO. = CYC6H5C. + CCCOOH 4.76E+03 2.69 15133 C*C*CC+CCCOO.=C*CC.*C+CCCOOH 4.76E+03 2.69 15028. ! CC*OC + CCCOO. = CC*OC. + CCCOOH 4.68E+04 2.69 17218 ! CH3CHO + CCCOO. = C.CHO + CCCOOH 2.34E+04 2.69 17218 C3C+CCCOO.=C3C.+CCCOOH 1.45E+04 2.69 17092. C#CC*C+CCCOO.=C#CC.*C+CCCOOH 1.59E+03 2.69 21274. ! CH3OH + CCCOO. = C.H2OH + CCCOOH 2.97E+04 2.69 18043 CCCC+CCCOO.=CCC.C+CCCOOH 5.80E+04 2.69 18262. ! CCC + CCCOO. = CC.C + CCCOOH 2.90E+04 2.69 18262 ! CC7H1013 + CCCOO. = CC7H913S. + CCCOOH 2.90E+04 2.69 18052 C*CC*C+CCCOO.=C*CC.*C+CCCOOH 3.17E+03 2.69 21274. CCCC+CCCOO.=CCCC.+CCCOOH 8.70E+04 2.69 19852. ! C2H6 + CCCOO. = C2H5 + CCCOOH 8.70E+04 2.69 19852 ! CCC + CCCOO. = CCC. + CCCOOH 8.70E+04 2.69 19852 C3C+CCCOO.=C2CC.+CCCOOH 1.31E+05 2.69 19852. C*CCC+CCCOO.=C*CCC.+CCCOOH 4.35E+04 2.69 19852. ! CH3OH + CCCOO. = CH3O. + CCCOOH 1.45E+04 2.69 21628 ! H2 + CCCOO. = H + CCCOOH 2.90E+04 2.69 21712 ! CH4 + CCCOO. = CH3 + CCCOOH 5.80E+04 2.69 22084 ! C*C*O + CCCOO. = C.*C*O + CCCOOH 3.17E+03 2.69 23067 ! C*CCCC*C + CCCOO. = C*CCCC.*C + CCCOOH 2.90E+04 2.69 24197 ! C#CCCC*C + CCCOO. = C#CCCC.*C + CCCOOH 1.45E+04 2.69 24197 ! CC7H1013 + CCCOO. = CC7H913V. + CCCOOH 5.80E+04 2.69 24192 ! C*CC + CCCOO. = C*C.C + CCCOOH 1.45E+04 2.69 24197 CY13PD+CCCOO.=CY13PD1.+CCCOOH 2.90E+04 2.69 24197. ! CY13PD + CCCOO. = CY13PD2. + CCCOOH 2.90E+04 2.69 24197 CC*CC+CCCOO.=CC.*CC+CCCOOH 2.90E+04 2.69 24197. C*CCC+CCCOO.=C*C.CC+CCCOOH 1.45E+04 2.69 24203. ! C2H4 + CCCOO. = C2H3 + CCCOOH 5.80E+04 2.69 25407 C#CC*C+CCCOO.=C#CC*C.+CCCOOH 2.90E+04 2.69 25407. ! C*CCCC*C + CCCOO. = C*CCCC*C. + CCCOOH 5.80E+04 2.69 25407 C2C*C+CCCOO.=C2C*C.+CCCOOH 2.90E+04 2.69 25407. ! C#CCCC*C + CCCOO. = C#CCCC*C. + CCCOOH 2.90E+04 2.69 25407 C*CC*C+CCCOO.=C*CC*C.+CCCOOH 5.80E+04 2.69 25407. ! C*CC + CCCOO. = C.*CC + CCCOOH 2.90E+04 2.69 25407 C*CCC+CCCOO.=C.*CCC+CCCOOH 2.90E+04 2.69 25407. BENZENE+CCCOO.=CYC6H5.+CCCOOH 8.70E+04 2.69 26397. ! H2O + CCCOO. = OH + CCCOOH 2.90E+04 2.69 30820 C#CC#C+CCCOO.=C#CC#C.+CCCOOH 2.90E+04 2.69 38812. ! C2H2 + CCCOO. = C2H + CCCOOH 2.90E+04 2.69 38812 ! C*CCHO + CCCOO. = C*CC.*O + CCCOOH 1.45E+04 2.69 12544 ! CCCCCCCC + CCCOO. = CCCCCCC.C + CCCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCCOO. = CCCCCC.CC + CCCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCCOO. = CCCCC.CCC + CCCOOH 5.80E+04 2.69 18262 ! CCCCCCCC + CCCOO. = CCCCCCCC. + CCCOOH 8.70E+04 2.69 19852 ! NC4OCCCC + CCCOO. = NC4OCCCC. + CCCOOH 8.70E+04 2.69 19852 ! NC4OCCCC + CCCOO. = NC4OCCC.C + CCCOOH 5.80E+04 2.69 18262 ! NC4OCCCC + CCCOO. = NC4OCC.CC + CCCOOH 5.80E+04 2.69 18262 ! NC4OCCCC + CCCOO. = NC4OC.CCC + CCCOOH 2.96E+04 2.69 16533 ! CCOH + CCCOO. = C.COH + CCCOOH 4.35E+04 2.69 19852 ! CCOH + CCCOO. = CC.OH + CCCOOH 1.48E+04 2.69 16533 ! CCOH + CCCOO. = CCO. + CCCOOH 1.45E+04 2.69 21628 ! COC + CCCOO. = COC. + CCCOOH 5.94E+04 2.69 18043 ! CCCHO + CCCOO. = CCC.*O + CCCOOH 1.45E+04 2.69 13197 ! CCCHO + CCCOO. = CC.CHO + CCCOOH 1.06E+04 2.69 15717 ! CCCHO + CCCOO. = C.CCHO + CCCOOH 4.35E+04 2.69 19852 CCCCHO+CCCOO.=CCCC.*O+CCCOOH 1.45E+04 2.69 13197. CCCCHO+CCCOO.=CCC.C*O+CCCOOH 1.06E+04 2.69 15717. CCCCHO+CCCOO.=CC.CC*O+CCCOOH 2.90E+04 2.69 18262. CCCCHO+CCCOO.=C.CCC*O+CCCOOH 4.35E+04 2.69 19852. ! CCYC2O + CCCOO. = CCYC.CO + CCCOOH 7.39E+03 2.69 16533 ! CCYC2O + CCCOO. = CCYCC.O + CCCOOH 1.48E+04 2.69 16533 ! CCYC2O + CCCOO. = C.CYC2O + CCCOOH 4.35E+04 2.69 19852 CCCCCC+CCCOO.=CCCCCC.+CCCOOH 8.70E+04 2.69 19852. CCCCCC+CCCOO.=CCCCC.C+CCCOOH 5.80E+04 2.69 18262. CCCCCC+CCCOO.=CCCC.CC+CCCOOH 5.80E+04 2.69 18262. C2CCC2+CCCOO.=C2CCC2.+CCCOOH 1.74E+05 2.69 19852. C2CCC2+CCCOO.=C2CC.C2+CCCOOH 2.90E+04 2.69 17092. CYC6H12+CCCOO.=CYC6H11+CCCOOH 1.74E+05 2.69 18052. C*CCC2+CCCOO.=C*CC.C2+CCCOOH 1.59E+03 2.69 11983. C*CCC2+CCCOO.=C*CCC2.+CCCOOH 8.70E+04 2.69 19852. C*CCC2+CCCOO.=C.*CCC2+CCCOOH 2.90E+04 2.69 25407. C*CCC2+CCCOO.=C*C.CC2+CCCOOH 1.45E+04 2.69 24197. C2C*CC+CCCOO.=C*CC.C2+CCCOOH 4.76E+03 2.69 14759. C2C*CC+CCCOO.=CC*CC2.+CCCOOH 9.51E+03 2.69 14821. C2C*CC+CCCOO.=C2C*C.C+CCCOOH 1.45E+04 2.69 24197. C*CC2*C+CCCOO.=C*CC2.*C+CCCOOH 4.76E+03 2.69 14821. C*CC2*C+CCCOO.=C*C.C2*C+CCCOOH 1.59E+03 2.69 21274. C*CC2*C+CCCOO.=C.*CC2*C+CCCOOH 2.90E+04 2.69 25407. C*CC2*C+CCCOO.=C*CC2*C.+CCCOOH 2.90E+04 2.69 25407. C*CCCC+CCCOO.=C*CC.CC+CCCOOH 3.17E+03 2.69 13251. C*CCCC+CCCOO.=C*CCC.C+CCCOOH 2.90E+04 2.69 18262. C*CCCC+CCCOO.=C*CCCC.+CCCOOH 4.35E+04 2.69 19852. CYC5H10+CCCOO.=CYC5H9.+CCCOOH 1.45E+05 2.69 18262. ! CC*CCC + CCCOO. = CC*CCC. + CCCOOH 4.35E+04 2.69 19852 ! CC*CCC + CCCOO. = CC*CC.C + CCCOOH 3.17E+03 2.69 13251 ! CC*CCC + CCCOO. = C.C*CCC + CCCOOH 4.76E+03 2.69 14821 ! CC*CCC + CCCOO. = CC.*CCC + CCCOOH 1.45E+04 2.69 24197 ! CC*CCC + CCCOO. = CC*C.CC + CCCOOH 1.45E+04 2.69 24197 !************************c2co2*********************************** CHD14+C2COO.=CYC6H7+C2COOH 6.34E+03 2.69 9487. CHD13+C2COO.=CYC6H7+C2COOH 6.34E+03 2.69 9737. ! CC7H1013 + C2COO. = CC7H913A. + C2COOH 6.34E+03 2.69 9748 C*CCC*C+C2COO.=C*CC.C*C+C2COOH 3.17E+03 2.69 9499. ! CY13PD+C2COO. = CY13PD5.+C2COOH 3.17E+03 2.69 12369 CY13PD+C2COO.=CY13PD5.+C2COOH 3.17E+03 2.69 12441. C#CCC*C+C2COO.=C#CC.C*C+C2COOH 3.17E+03 2.69 10665. CYC6H10+C2COO.=CYC6H9A+C2COOH 6.34E+03 2.69 12560. ! INDENE + C2COO. = INDENE. + C2COOH 3.17E+03 2.69 12560 ! C*CCCC*C + C2COO. = C*CCC.C*C + C2COOH 6.34E+03 2.69 13251 CYC5H8+C2COO.=CYPENE3.+C2COOH 6.34E+03 2.69 13251. ! C#CCCC*C + C2COO. = C#CCC.C*C + C2COOH 3.17E+03 2.69 13251 C#CCC#C+C2COO.=C#CC.C#C+C2COOH 3.17E+03 2.69 10872. C*CCC+C2COO.=C*CC.C+C2COOH 3.17E+03 2.69 13251. ! CH3CHO + C2COO. = CH3C.*O + C2COOH 1.45E+04 2.69 13197 CC*CC+C2COO.=C*CC.C+C2COOH 9.51E+03 2.69 15020. ! C#CCCC*C + C2COO. = C#CC.CC*C + C2COOH 3.17E+03 2.69 13797 C#CCCC#C+C2COO.=C#CCC.C#C+C2COOH 6.34E+03 2.69 13797. C#CCC+C2COO.=C#CC.C+C2COOH 3.17E+03 2.69 13797. C*C*CC+C2COO.=CC#CC.+C2COOH 1.59E+03 2.69 13114. C2C*C+C2COO.=C2.C*C+C2COOH 9.51E+03 2.69 14821. ! C*CC + C2COO. = C*CC. + C2COOH 4.76E+03 2.69 14780 ! H2O2 + C2COO. = HO2 + C2COOH 2.90E+04 2.69 12884 ! CH2O + C2COO. = HCO + C2COOH 2.90E+04 2.69 13197 ! C*C*C + C2COO. = C#CC. + C2COOH 6.34E+03 2.69 14337 ! C#CC + C2COO. = C#CC. + C2COOH 4.76E+03 2.69 15289 C*C*CC+C2COO.=C#CC.C+C2COOH 3.17E+03 2.69 14070. CC#CC+C2COO.=CC#CC.+C2COOH 9.51E+03 2.69 15289. ! CYC6H5C + C2COO. = CYC6H5C. + C2COOH 4.76E+03 2.69 15133 C*C*CC+C2COO.=C*CC.*C+C2COOH 4.76E+03 2.69 15028. ! CC*OC + C2COO. = CC*OC. + C2COOH 4.68E+04 2.69 17218 ! CH3CHO + C2COO. = C.CHO + C2COOH 2.34E+04 2.69 17218 C3C+C2COO.=C3C.+C2COOH 1.45E+04 2.69 17092. C#CC*C+C2COO.=C#CC.*C+C2COOH 1.59E+03 2.69 21274. ! CH3OH + C2COO. = C.H2OH + C2COOH 2.97E+04 2.69 18043 CCCC+C2COO.=CCC.C+C2COOH 5.80E+04 2.69 18262. ! CCC + C2COO. = CC.C + C2COOH 2.90E+04 2.69 18262 ! CC7H1013 + C2COO. = CC7H913S. + C2COOH 2.90E+04 2.69 18052 C*CC*C+C2COO.=C*CC.*C+C2COOH 3.17E+03 2.69 21274. CCCC+C2COO.=CCCC.+C2COOH 8.70E+04 2.69 19852. ! C2H6 + C2COO. = C2H5 + C2COOH 8.70E+04 2.69 19852 ! CCC + C2COO. = CCC. + C2COOH 8.70E+04 2.69 19852 C3C+C2COO.=C2CC.+C2COOH 1.31E+05 2.69 19852. C*CCC+C2COO.=C*CCC.+C2COOH 4.35E+04 2.69 19852. ! CH3OH + C2COO. = CH3O. + C2COOH 1.45E+04 2.69 21628 ! H2 + C2COO. = H + C2COOH 2.90E+04 2.69 21712 ! CH4 + C2COO. = CH3 + C2COOH 5.80E+04 2.69 22084 ! C*C*O + C2COO. = C.*C*O + C2COOH 3.17E+03 2.69 23067 ! C*CCCC*C + C2COO. = C*CCCC.*C + C2COOH 2.90E+04 2.69 24197 ! C#CCCC*C + C2COO. = C#CCCC.*C + C2COOH 1.45E+04 2.69 24197 ! CC7H1013 + C2COO. = CC7H913V. + C2COOH 5.80E+04 2.69 24192 ! C*CC + C2COO. = C*C.C + C2COOH 1.45E+04 2.69 24197 CY13PD+C2COO.=CY13PD1.+C2COOH 2.90E+04 2.69 24197. ! CY13PD + C2COO. = CY13PD2. + C2COOH 2.90E+04 2.69 24197 CC*CC+C2COO.=CC.*CC+C2COOH 2.90E+04 2.69 24197. C*CCC+C2COO.=C*C.CC+C2COOH 1.45E+04 2.69 24203. ! C2H4 + C2COO. = C2H3 + C2COOH 5.80E+04 2.69 25407 C#CC*C+C2COO.=C#CC*C.+C2COOH 2.90E+04 2.69 25407. ! C*CCCC*C + C2COO. = C*CCCC*C. + C2COOH 5.80E+04 2.69 25407 C2C*C+C2COO.=C2C*C.+C2COOH 2.90E+04 2.69 25407. ! C#CCCC*C + C2COO. = C#CCCC*C. + C2COOH 2.90E+04 2.69 25407 C*CC*C+C2COO.=C*CC*C.+C2COOH 5.80E+04 2.69 25407. ! C*CC + C2COO. = C.*CC + C2COOH 2.90E+04 2.69 25407 C*CCC+C2COO.=C.*CCC+C2COOH 2.90E+04 2.69 25407. BENZENE+C2COO.=CYC6H5.+C2COOH 8.70E+04 2.69 26397. ! H2O + C2COO. = OH + C2COOH 2.90E+04 2.69 30820 C#CC#C+C2COO.=C#CC#C.+C2COOH 2.90E+04 2.69 38812. ! C2H2 + C2COO. = C2H + C2COOH 2.90E+04 2.69 38812 ! C*CCHO + C2COO. = C*CC.*O + C2COOH 1.45E+04 2.69 12544 ! CCCCCCCC + C2COO. = CCCCCCC.C + C2COOH 5.80E+04 2.69 18262 ! CCCCCCCC + C2COO. = CCCCCC.CC + C2COOH 5.80E+04 2.69 18262 ! CCCCCCCC + C2COO. = CCCCC.CCC + C2COOH 5.80E+04 2.69 18262 ! CCCCCCCC + C2COO. = CCCCCCCC. + C2COOH 8.70E+04 2.69 19852 ! NC4OCCCC + C2COO. = NC4OCCCC. + C2COOH 8.70E+04 2.69 19852 ! NC4OCCCC + C2COO. = NC4OCCC.C + C2COOH 5.80E+04 2.69 18262 ! NC4OCCCC + C2COO. = NC4OCC.CC + C2COOH 5.80E+04 2.69 18262 ! NC4OCCCC + C2COO. = NC4OC.CCC + C2COOH 2.96E+04 2.69 16533 ! CCOH + C2COO. = C.COH + C2COOH 4.35E+04 2.69 19852 ! CCOH + C2COO. = CC.OH + C2COOH 1.48E+04 2.69 16533 ! CCOH + C2COO. = CCO. + C2COOH 1.45E+04 2.69 21628 ! COC + C2COO. = COC. + C2COOH 5.94E+04 2.69 18043 ! CCCHO + C2COO. = CCC.*O + C2COOH 1.45E+04 2.69 13197 ! CCCHO + C2COO. = CC.CHO + C2COOH 1.06E+04 2.69 15717 ! CCCHO + C2COO. = C.CCHO + C2COOH 4.35E+04 2.69 19852 CCCCHO+C2COO.=CCCC.*O+C2COOH 1.45E+04 2.69 13197. CCCCHO+C2COO.=CCC.C*O+C2COOH 1.06E+04 2.69 15717. CCCCHO+C2COO.=CC.CC*O+C2COOH 2.90E+04 2.69 18262. CCCCHO+C2COO.=C.CCC*O+C2COOH 4.35E+04 2.69 19852. ! CCYC2O + C2COO. = CCYC.CO + C2COOH 7.39E+03 2.69 16533 ! CCYC2O + C2COO. = CCYCC.O + C2COOH 1.48E+04 2.69 16533 ! CCYC2O + C2COO. = C.CYC2O + C2COOH 4.35E+04 2.69 19852 CCCCCC+C2COO.=CCCCCC.+C2COOH 8.70E+04 2.69 19852. CCCCCC+C2COO.=CCCCC.C+C2COOH 5.80E+04 2.69 18262. CCCCCC+C2COO.=CCCC.CC+C2COOH 5.80E+04 2.69 18262. C2CCC2+C2COO.=C2CCC2.+C2COOH 1.74E+05 2.69 19852. C2CCC2+C2COO.=C2CC.C2+C2COOH 2.90E+04 2.69 17092. CYC6H12+C2COO.=CYC6H11+C2COOH 1.74E+05 2.69 18052. C*CCC2+C2COO.=C*CC.C2+C2COOH 1.59E+03 2.69 11983. C*CCC2+C2COO.=C*CCC2.+C2COOH 8.70E+04 2.69 19852. C*CCC2+C2COO.=C.*CCC2+C2COOH 2.90E+04 2.69 25407. C*CCC2+C2COO.=C*C.CC2+C2COOH 1.45E+04 2.69 24197. C2C*CC+C2COO.=C*CC.C2+C2COOH 4.76E+03 2.69 14759. C2C*CC+C2COO.=CC*CC2.+C2COOH 9.51E+03 2.69 14821. C2C*CC+C2COO.=C2C*C.C+C2COOH 1.45E+04 2.69 24197. C*CC2*C+C2COO.=C*CC2.*C+C2COOH 4.76E+03 2.69 14821. C*CC2*C+C2COO.=C*C.C2*C+C2COOH 1.59E+03 2.69 21274. C*CC2*C+C2COO.=C.*CC2*C+C2COOH 2.90E+04 2.69 25407. C*CC2*C+C2COO.=C*CC2*C.+C2COOH 2.90E+04 2.69 25407. C*CCCC+C2COO.=C*CC.CC+C2COOH 3.17E+03 2.69 13251. C*CCCC+C2COO.=C*CCC.C+C2COOH 2.90E+04 2.69 18262. C*CCCC+C2COO.=C*CCCC.+C2COOH 4.35E+04 2.69 19852. CYC5H10+C2COO.=CYC5H9.+C2COOH 1.45E+05 2.69 18262. ! CC*CCC + C2COO. = CC*CCC. + C2COOH 4.35E+04 2.69 19852 ! CC*CCC + C2COO. = CC*CC.C + C2COOH 3.17E+03 2.69 13251 ! CC*CCC + C2COO. = C.C*CCC + C2COOH 4.76E+03 2.69 14821 ! CC*CCC + C2COO. = CC.*CCC + C2COOH 1.45E+04 2.69 24197 ! CC*CCC + C2COO. = CC*C.CC + C2COOH 1.45E+04 2.69 24197 ! *********************************dissociation/recombination********************************* 2O+M<=>O2+M 1.20E+17 -1.00 0. ! gri 2.11 H2 / 2.400/ H2O / 15.400/ CH4 / 2.000/ CO / 1.750/ CO2 / 3.600/ C2H6 / 3.000/ AR / 0.830/ O+H+M<=>OH+M 5.00E+17 -1.00 0. ! gri 2.11 H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ O+CO(+M)<=>CO2(+M) 1.800E+10 0.0 2385.0 LOW/ 6.020E+14 0.0 3000.00/ H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ 2H+M<=>H2+M 1.00E+18 -1.00 0. ! gri 2.11 H2 / 0.000/ H2O / 0.000/ CH4 / 2.000/ CO2 / 0.000/ C2H6 / 3.000/ AR / 0.630/ 2H+H2<=>2H2 9.00E+16 -0.60 0. ! gri 2.11 2H+H2O<=>H2+H2O 6.00E+19 -1.25 0. ! gri 2.11 2H+CO2<=>H2+CO2 5.50E+20 -2.00 0. ! gri 2.11 H+OH+M<=>H2O+M 2.20E+22 -2.00 0. ! gri 2.11 H2 / 0.730/ H2O / 3.650/ CH4 / 2.000/ C2H6 / 3.000/ AR / 0.380/ CH2O+M=HCO+H+M 1.30E+16 0.00 77900. !(Baulch 1992 1500-2500K) ! ! CH3+OH = CH3OH 5.71E+43 -9.8 9820 !1/24/98 0.1 atm, 600-2500 K, 6% err, 1.00 x N2 ! CH3+OH = CH3OH 4.87E+45 -10.01 12011 !1/24/981.0 atm, 600-2500 K, 8% err, 1.00 x N2 ! ! CH3+OH = CH3OH 8.86E+43 -9.2 12940 !1/24/9810. atm, 600-2500 K, 11% err, 1.00 x N2 ! ! CH3OH = C.H2OH+H 5.95E+44 -9.77 103050 ! 1/24/98 0.1 atm, 600-2500 K, 5% err, 1.00 x N2 ! CH3OH = C.H2OH+H 1.56E+47 -10.14 105183 !1.0 atm, 600-2500 K, 6% err, 1.00 x N2 ! ! CH3OH = C.H2OH+H 9.69E+46 -9.75 106925 !10. atm, 600-2500 K, 9% err, 1.00 x N2 ! ! CH3OH = CH3O.+H 4.90E+38 -8.48 112564 ! 1/24/98 0.1 atm, 600-2500 K, 5% err, 1.00 x N2 ! CH3OH = CH3O.+H 6.59E+39 -8.51 112702 !1.0 atm, 600-2500 K, 5% err, 1.00 x N2 ! ! CH3OH = CH3O.+H 5.11E+41 -8.75 113723 !10. atm, 600-2500 K, 5% err, 1.00 x N2 ! ! CH3OH = 1CH2+H2O 2.95E+48 -10.61 102927 ! 1/24/98 0.1 atm, 600-2500 K, 9% err, 1.00 x N2 ! CH3OH = 1CH2+H2O 7.65E+46 -9.94 103123 !1.0 atm, 600-2500 K, 7% err, 1.00 x N2 ! ! CH3OH = 1CH2+H2O 1.56E+45 -9.22 103778 !10. atm, 600-2500 K, 10% err, 1.00 x N2 ! ! REPLACED CH3OOH DISSOC WITH UPDATE GIVEN BELOW ! ! CH3OOH = CH3O.+OH 6.11E+48 -11.23 53142 ! 1/30/98 1.00E-01 atm, 450-2500 K, 8% err, 1.00 x N2 ! ! CH3OOH = CH3O.+OH 2.15E+49 -11.08 53955 !1.00E+00 atm, 450-2500 K, 8% err, 1.00 x N2 ! ! CH3OOH = CH3O.+OH 1.97E+48 -10.47 54683 !1.00E+01 atm, 450-2500 K, 8% err, 1.00 x N2 ! ! CH3OOH = CH3+HO2 1.97E+31 -6.49 74409 ! 1/30/98 1.00E-01 atm, 300-2500 K, 8% err, 1.00 x N2 ! ! CH3OOH = CH3+HO2 1.96E+32 -6.49 74410 !1.00E+00 atm, 300-2500 K, 8% err, 1.00 x N2 ! ! CH3OOH = CH3+HO2 1.95E+33 -6.49 74413 !1.00E+01 atm, 300-2500 K, 8% err, 1.00 x N2 ! ! REACTIONS FOR CH3OOH DISSOCIATION added 9/27/01 ! !*********CH3OOH Dissociation - N2 Collider ! ! CH3OOH <=> CH3O.+OH 2.22E+49 -12.171 50571. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N ! ! CH3OOH <=> CH3O.+OH 6.31E+51 -12.582 51637. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N ! ! CH3OOH <=> CH3O.+OH 1.21E+55 -13.191 54064. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 3% err, **** x !N ! CH3OOH <=> CH3O.+OH 6.06E+54 -12.725 55662. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 5% err, **** x !N2 ! ! CH3OOH <=> CH3O.+OH 3.96E+49 -10.846 55251. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 8% err, **** x !N ! ! CH3OOH <=> CH3O.+OH 1.03E+39 -7.434 52083. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 10% err, **** x !N ! ! CH3OOH <=> CH3OO.+H 1.58E+29 -6.820 89418. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> CH3OO.+H 1.58E+30 -6.820 89418. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> CH3OO.+H 1.58E+31 -6.821 89419. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N ! CH3OOH <=> CH3OO.+H 1.60E+32 -6.822 89423. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> CH3OO.+H 1.82E+33 -6.838 89462. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> CH3OO.+H 5.82E+34 -6.981 89825. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> CH3+HO2 5.53E+32 -7.535 72163. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> CH3+HO2 5.53E+33 -7.535 72163. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> CH3+HO2 5.59E+34 -7.536 72166. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CH3OOH <=> CH3+HO2 6.16E+35 -7.548 72195. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> CH3+HO2 1.53E+37 -7.661 72472. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> CH3+HO2 4.05E+40 -8.342 74283. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> C.H2OOH+H 2.43E+29 -6.649 103172. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> C.H2OOH+H 2.43E+30 -6.649 103172. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> C.H2OOH+H 2.43E+31 -6.649 103172. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N ! CH3OOH <=> C.H2OOH+H 2.44E+32 -6.650 103174. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3OOH <=> C.H2OOH+H 2.56E+33 -6.656 103189. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> C.H2OOH+H 4.08E+34 -6.713 103335. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N ! ! CH3OOH <=> CH2O+H2O 3.02E+39 -9.931 53435. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CH3OOH <=> CH2O+H2O 3.85E+40 -9.961 53507. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CH3OOH <=> CH2O+H2O 2.96E+42 -10.212 54122. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CH3OOH <=> CH2O+H2O 4.68E+46 -11.104 56687. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CH3OOH <=> CH2O+H2O 7.35E+47 -11.057 59135. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 5% err, **** x !N2 ! ! CH3OOH <=> CH2O+H2O 6.82E+39 -8.319 57575. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 9% err, **** x !N2 ! ! *********************************C2********************************* ! ! REACTIONS FOR C2H5OOH DISSOCIATION added 9/27/01 ! ! C2H5OOH Dissociation - N2 Collider ! ! CCOOH <=> CCO.+OH 1.29E+71 -18.453 59607. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 3% err, **** x !N2 ! ! CCOOH <=> CCO.+OH 3.98E+72 -18.511 61888. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCOOH <=> CCO.+OH 2.81E+71 -17.786 63397. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCOOH <=> CCO.+OH 1.70E+66 -15.872 63205. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 10% err, **** x !N2 ! ! CCOOH <=> CCO.+OH 3.33E+55 -12.374 60325. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 14% err, **** x !N2 ! ! CCOOH <=> CCO.+OH 4.09E+40 -7.708 55000. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! ! CCOOH <=> CCOO.+H 7.63E+36 -9.064 90918. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CCOO.+H 7.64E+37 -9.064 90918. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CCOO.+H 7.75E+38 -9.066 90923. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CCOOH <=> CCOO.+H 9.00E+39 -9.085 90965. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CCOO.+H 3.58E+41 -9.256 91365. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CCOO.+H 1.03E+46 -10.235 93815. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C2H5+HO2 1.49E+41 -9.892 76672. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C2H5+HO2 1.51E+42 -9.893 76676. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C2H5+HO2 1.72E+43 -9.909 76711. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CCOOH <=> C2H5+HO2 5.60E+44 -10.056 77046. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C2H5+HO2 8.74E+48 -10.963 79228. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C2H5+HO2 3.86E+54 -12.221 83642. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCOOH <=> CH3+C.H2OOH 4.94E+37 -8.803 96108. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N ! ! CCOOH <=> CH3+C.H2OOH 4.94E+38 -8.804 96109. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N ! ! CCOOH <=> CH3+C.H2OOH 4.98E+39 -8.805 96111. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N ! CCOOH <=> CH3+C.H2OOH 5.41E+40 -8.815 96135. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CH3+C.H2OOH 1.20E+42 -8.914 96366. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N ! ! CCOOH <=> CH3+C.H2OOH 3.27E+45 -9.604 98056. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N ! ! CCOOH <=> CC.OOH+H 2.94E+36 -8.647 101459. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CC.OOH+H 2.95E+37 -8.647 101459. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CC.OOH+H 2.96E+38 -8.647 101460. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CCOOH <=> CC.OOH+H 3.11E+39 -8.654 101474. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CC.OOH+H 5.03E+40 -8.713 101615. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CC.OOH+H 2.32E+43 -9.186 102757. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C.COOH+H 1.98E+35 -8.372 107763. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C.COOH+H 1.98E+36 -8.372 107763. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C.COOH+H 1.98E+37 -8.372 107764. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CCOOH <=> C.COOH+H 2.04E+38 -8.376 107772. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C.COOH+H 2.71E+39 -8.411 107855. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> C.COOH+H 3.19E+41 -8.715 108586. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCOOH <=> CH3CHO+H2O 8.71E+66 -17.868 59742. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 3% err, **** x !N2 ! ! CCOOH <=> CH3CHO+H2O 1.44E+68 -17.848 61913. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCOOH <=> CH3CHO+H2O 6.33E+66 -17.065 63325. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCOOH <=> CH3CHO+H2O 2.70E+61 -15.109 63048. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 10% err, **** x !N2 ! ! CCOOH <=> CH3CHO+H2O 4.34E+50 -11.589 60110. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 14% err, **** x !N2 ! ! CCOOH <=> CH3CHO+H2O 5.63E+35 -6.933 54779. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! ! *********************************C3 ********************************* ! ! CCCHO = CH3 +C.CHO 1.02E+77 -18.49 108704 !0.1 atm, 750-2500K, 5%err, 1.00xN2 ! CCCHO = CH3 +C.CHO 6.84E+73 -17.28 109372 !1.0 atm, 750-2500 K, 7% err, 1.00 x N2 ! ! CCCHO = CH3 +C.CHO 2.70E+67 -15.19 107941 !10. atm, 750-2500 K, 11% err, 1.00 x N2 ! ! CCCHO = HCO +C2H5 2.33E+79 -18.94 109080 !0.1 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCHO = HCO +C2H5 7.21E+76 -17.9 110195 !1.0 atm, 750-2500 K, 7% err, 1.00 x N2 ! ! CCCHO = HCO +C2H5 1.02E+71 -15.96 109201 !10. atm, 750-2500 K, 10% err, 1.00 x N2 ! ! CCCHO = H +CCC.*O 4.59E+66 -15.97 109350 !0.1 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCHO = H +CCC.*O 1.20E+67 -15.73 112177 !1.0 atm, 750-2500 K, 5% err, 1.00 x N2 ! ! CCCHO = H +CCC.*O 7.07E+63 -14.49 113058 !10. atm, 750-2500 K, 8% err, 1.00 x N2 ! ! CCCHO = H +CC.CHO 5.43E+61 -14.88 109425 !0.1 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCHO = H +CC.CHO 1.09E+64 -15.17 113014 !1.0 atm, 750-2500 K, 4% err, 1.00 x N2 ! ! CCCHO = H +CC.CHO 8.69E+62 -14.51 115215 !10. atm, 750-2500 K, 6% err, 1.00 x N2 ! ! CCCHO = H +C.CCHO 1.06E+54 -12.53 114448 !0.1 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCHO = H +C.CCHO 2.12E+56 -12.88 116002 !1.0 atm, 750-2500 K, 4% err, 1.00 x N2 ! ! CCCHO = H +C.CCHO 3.20E+59 -13.42 119685 !10. atm, 750-2500 K, 5% err, 1.00 x N2 ! ! REACTIONS FOR i-C3H7OOH DISSOCIATION added 9/27/01 ! !i-C3H7OOH Dissociation - N2 Collider ! ! C2COOH <=> C2CO.+OH 5.99E+83 -22.194 63224. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 7% err, **** x !N2 ! ! C2COOH <=> C2CO.+OH 1.61E+84 -21.914 65598. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2COOH <=> C2CO.+OH 5.58E+80 -20.485 66439. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> C2CO.+OH 3.83E+71 -17.395 64605. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 12% err, **** x !N2 ! ! C2COOH <=> C2CO.+OH 8.61E+56 -12.735 59892. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 16% err, **** x !N2 ! ! C2COOH <=> C2CO.+OH 8.00E+39 -7.450 53527. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! ! C2COOH <=> C2COO.+H 1.75E+37 -9.199 89135. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2COO.+H 1.76E+38 -9.200 89137. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2COO.+H 1.93E+39 -9.212 89162. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> C2COO.+H 4.68E+40 -9.322 89407. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2COO.+H 2.78E+44 -10.114 91214. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2COOH <=> C2COO.+H 1.46E+52 -11.996 96354. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2COOH <=> CC.C+HO2 4.32E+42 -10.333 74735. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.C+HO2 4.83E+43 -10.347 74765. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.C+HO2 1.38E+45 -10.477 75051. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 9% err, **** x !N2 ! C2COOH <=> CC.C+HO2 1.64E+49 -11.358 77032. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2COOH <=> CC.C+HO2 3.05E+57 -13.402 82392. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2COOH <=> CC.C+HO2 1.59E+58 -13.159 85451. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.OOH+CH3 1.31E+39 -9.041 88737. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.OOH+CH3 1.32E+40 -9.042 88739. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.OOH+CH3 1.46E+41 -9.054 88766. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> CC.OOH+CH3 3.70E+42 -9.170 89023. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> CC.OOH+CH3 2.80E+46 -9.993 90902. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2COOH <=> CC.OOH+CH3 1.49E+54 -11.873 96082. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2COOH <=> C2.COOH+H 8.82E+34 -8.194 106301. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2.COOH+H 8.83E+35 -8.194 106301. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2.COOH+H 8.96E+36 -8.196 106305. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> C2.COOH+H 1.03E+38 -8.213 106343. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2.COOH+H 3.74E+39 -8.374 106706. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2.COOH+H 1.43E+44 -9.394 109117. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2COOH <=> C2C.OOH+H 5.21E+36 -8.629 97682. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2C.OOH+H 5.23E+37 -8.629 97683. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2C.OOH+H 5.40E+38 -8.633 97692. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> C2C.OOH+H 7.44E+39 -8.673 97781. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2COOH <=> C2C.OOH+H 1.23E+42 -9.022 98569. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2COOH <=> C2C.OOH+H 3.49E+48 -10.567 102369. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2COOH <=> CCCHO+H2O 3.18E+81 -22.141 63720. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2COOH <=> CCCHO+H2O 2.51E+80 -21.423 65388. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2COOH <=> CCCHO+H2O 3.99E+75 -19.615 65545. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2COOH <=> CCCHO+H2O 3.43E+65 -16.274 63190. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 13% err, **** x !N2 ! ! C2COOH <=> CCCHO+H2O 4.07E+50 -11.549 58241. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 17% err, **** x !N2 ! ! C2COOH <=> CCCHO+H2O 7.19E+33 -6.359 51918. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! ! REACTIONS FOR n-C3H7OOH DISSOCIATION added 9/13/01 ! !n-C3H7OOH Dissociation - N2 Collider ! ! CCCOOH <=> CCCO.+OH 4.18E+85 -22.668 65771. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCO.+OH 1.11E+85 -22.094 67736. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCO.+OH 1.48E+80 -20.255 67909. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 9% err, **** x !N2 ! CCCOOH <=> CCCO.+OH 3.52E+69 -16.746 65314. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 14% err, **** x !N2 ! ! CCCOOH <=> CCCO.+OH 9.43E+53 -11.833 60043. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 18% err, **** x !N2 ! ! CCCOOH <=> CCCO.+OH 9.45E+36 -6.577 53550. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! ! CCCOOH <=> CCCOO.+H 1.40E+40 -9.962 90513. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCOO.+H 1.42E+41 -9.963 90517. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCOO.+H 1.66E+42 -9.983 90560. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCCOOH <=> CCCOO.+H 7.13E+43 -10.164 90966. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCOO.+H 5.20E+48 -11.265 93542. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> CCCOO.+H 2.62E+55 -12.825 98619. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCC.+HO2 5.69E+45 -10.909 75969. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCC.+HO2 3.75E+48 -11.145 76486. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 7% err, **** x !N2 ! CCCOOH <=> CCC.+HO2 5.71E+53 -12.339 79230. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! CCCOOH <=> CCC.+HO2 3.46E+61 -14.220 84732. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> CCC.+HO2 2.05E+58 -12.815 86025. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 9% err, **** x !N2 ! ! CCCOOH <=> C2H5+C.H2OOH 3.17E+41 -9.725 93342. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N ! ! CCCOOH <=> C2H5+C.H2OOH 3.21E+42 -9.726 93345. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N ! ! CCCOOH <=> C2H5+C.H2OOH 3.58E+43 -9.740 93376. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N ! CCCOOH <=> C2H5+C.H2OOH 1.02E+45 -9.870 93667. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> C2H5+C.H2OOH 1.30E+49 -10.756 95721. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N ! ! CCCOOH <=> C2H5+C.H2OOH 1.72E+56 -12.452 100760. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N ! ! CCCOOH <=> CH3+C.COOH 8.43E+40 -9.666 93660. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CH3+C.COOH 8.52E+41 -9.667 93663. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CH3+C.COOH 9.47E+42 -9.680 93692. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! CCCOOH <=> CH3+C.COOH 2.60E+44 -9.805 93973. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CH3+C.COOH 2.79E+48 -10.670 95975. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> CH3+C.COOH 3.99E+55 -12.377 101002. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCC.OOH+H 6.42E+39 -9.569 101712. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CCC.OOH+H 6.44E+40 -9.569 101714. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CCC.OOH+H 6.74E+41 -9.575 101726. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! CCCOOH <=> CCC.OOH+H 1.04E+43 -9.629 101847. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CCC.OOH+H 3.94E+45 -10.080 102879. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCC.OOH+H 2.30E+52 -11.704 107088. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> CC.COOH+H 5.81E+38 -9.373 105406. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CC.COOH+H 5.83E+39 -9.373 105406. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CC.COOH+H 6.01E+40 -9.377 105415. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! CCCOOH <=> CC.COOH+H 8.18E+41 -9.415 105501. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> CC.COOH+H 1.22E+44 -9.751 106268. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CC.COOH+H 1.96E+50 -11.222 109964. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> C.CCOOH+H 8.81E+38 -9.390 106075. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> C.CCOOH+H 8.84E+39 -9.390 106076. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> C.CCOOH+H 9.10E+40 -9.394 106084. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! CCCOOH <=> C.CCOOH+H 1.22E+42 -9.430 106166. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCCOOH <=> C.CCOOH+H 1.58E+44 -9.748 106892. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> C.CCOOH+H 1.94E+50 -11.188 110493. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCCOOH <=> CCCHO+H2O 1.76E+81 -22.027 65821. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCHO+H2O 2.94E+80 -21.395 67693. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCOOH <=> CCCHO+H2O 2.66E+75 -19.508 67778. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 9% err, **** x !N2 ! CCCOOH <=> CCCHO+H2O 4.95E+64 -15.971 65121. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 15% err, **** x !N2 ! ! CCCOOH <=> CCCHO+H2O 1.27E+49 -11.053 59827. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 18% err, **** x !N2 ! ! CCCOOH <=> CCCHO+H2O 1.42E+32 -5.813 53345. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 15% err, **** x !N2 ! *********************************C4********************************* ! C2C*C = CH3+C*C.C 2.19E+97 -23.56 139759 !0.1 atm, 900-2500 K, 5% err, 1.00 x N2 C2C*C=CH3+C*C.C 1.83E+92 -21.78 140293. !1.0 atm, 900-2500 K, 5% err, 1.00 x N2 ! C2C*C = CH3+C*C.C 7.47E+81 -18.57 136528 !10. atm, 900-2500 K, 8% err, 1.00 x N2 ! C2C*C = C2.C*C+H 3.90E+87 -20.86 130980 !0.1 atm, 900-2500 K, 7% err, 1.00 x N2 C2C*C=C2.C*C+H 1.05E+76 -17.38 125731. !1.0 atm, 900-2500 K, 11% err, 1.00 x N2 ! C2C*C = C2.C*C+H 1.66E+62 -13.32 118266 !10. atm, 900-2500 K, 13% err, 1.00 x N2 ! C2C*C = C2C*C.+H 1.49E+78 -18.9 138280 !0.1 atm, 900-2500 K, 11% err, 1.00 x N2 C2C*C=C2C*C.+H 1.44E+81 -19.33 144520. !1.0 atm, 900-2500 K, 7% err, 1.00 x N2 ! C2C*C = C2C*C.+H 1.92E+77 -17.87 146093 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! CC*CC = CH3+C.*CC 1.74E+97 -23.41 143523 !0.1 atm, 900-2500 K, 4% err, 1.00 x N2 CC*CC=CH3+C.*CC 3.46E+90 -21.20 142707. !1.0 atm, 900-2500 K, 6% err, 1.00 x N2 ! CC*CC = CH3+C.*CC 8.59E+78 -17.67 137797 !10. atm, 900-2500 K, 10% err, 1.00 x N2 ! CC*CC = C*CC.C+H 4.65E+82 -19.54 129339 !0.1 atm, 900-2500 K, 9% err, 1.00 x N2 CC*CC=C*CC.C+H 5.94E+70 -16.00 123442. !1.0 atm, 900-2500 K, 13% err, 1.00 x N2 ! CC*CC = C*CC.C+H 1.28E+57 -12.01 115722 !10. atm, 900-2500 K, 14% err, 1.00 x N2 ! CC*CC = CC.*CC+H 1.40E+86 -21.06 143504 !0.1 atm, 900-2500 K, 8% err, 1.00 x N2 CC*CC=CC.*CC+H 3.33E+84 -20.22 146680. !1.0 atm, 900-2500 K, 4% err, 1.00 x N2 ! CC*CC = CC.*CC+H 2.14E+76 -17.59 144852 !10. atm, 900-2500 K, 7% err, 1.00 x N2 ! C#CCC = CH3+C#CC. 6.37E+81 -19.64 107560 ! 1/30/98 1.00E-01 atm, 900-2500 K, 5% err, 1.00 x N2 C#CCC=CH3+C#CC. 2.64E+79 -18.62 109577. !1.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! C#CCC = CH3+C#CC. 3.15E+72 -16.38 108264 !1.00E+01 atm, 900-2500 K, 5% err, 1.00 x N2 ! C#CCC = C#CCC.+H 1.86E+45 -10.07 107369 !1.00E-01 atm, 900-2500 K, 9% err, 1.00 x N2 C#CCC=C#CCC.+H 5.47E+48 -10.73 110009. !1.00E+00 atm, 900-2500 K, 10% err, 1.00 x N2 ! C#CCC = C#CCC.+H 3.87E+55 -12.27 117146 !1.00E+01 atm, 900-2500 K, 10% err, 1.00 x N2 ! C#CCC = C#CC.C+H 3.86E+61 -14.61 103796 !1.00E-01 atm, 900-2500 K, 10% err, 1.00 x N2 C#CCC=C#CC.C+H 3.09E+66 -15.59 110528. !1.00E+00 atm, 900-2500 K, 8% err, 1.00 x N2 ! C#CCC = C#CC.C+H 2.99E+66 -15.2 114631 !1.00E+01 atm, 900-2500 K, 4% err, 1.00 x N2 ! *********************************C5********************************* H+CYC5H9.=CYC5H10 4.00E+13 0.00 0. ! KINF EST ! *********************************C6********************************* ! CCCCCC <=> CCC. + CCC. 1.32+102 -25.78 121148. !1.00E-03 atm, 750-2500 K, 26% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 1.71E+99 -24.59 123097. !1.00E-02 atm, 750-2500 K, 18% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 3.16E+92 -22.33 122372. !1.00E-01 atm, 750-2500 K, 15% err, 1.00 x N2 CCCCCC<=>CCC.+CCC. 4.05E+81 -18.94 118524. !1.00E+00 atm, 750-2500 K, 11% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 1.49E+75 -17.00 115684. !3.00E+00 atm, 750-2500 K, 12% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 2.96E+67 -14.70 111978. !1.00E+01 atm, 750-2500 K, 14% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 1.27E+60 -12.51 108209. !3.00E+01 atm, 750-2500 K, 15% err, 1.00 x N2 ! CCCCCC <=> CCC. + CCC. 2.66E+55 -11.14 105728. !6.00E+01 atm, 750-2500 K, 15% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 3.37E+98 -24.83 120864. !1.00E-03 atm, 750-2500 K, 29% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 3.41E+96 -23.88 123441. !1.00E-02 atm, 750-2500 K, 19% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 3.74E+90 -21.84 123297. !1.00E-01 atm, 750-2500 K, 15% err, 1.00 x N2 CCCCCC<=>CH3+CCCCC. 1.57E+80 -18.59 119870. !1.00E+00 atm, 750-2500 K, 12% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 8.17E+73 -16.68 117167. !3.00E+00 atm, 750-2500 K, 11% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 2.01E+66 -14.40 113561. !1.00E+01 atm, 750-2500 K, 13% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 9.05E+58 -12.22 109839. !3.00E+01 atm, 750-2500 K, 14% err, 1.00 x N2 ! CCCCCC <=> CH3+CCCCC. 1.85E+54 -10.84 107369. !6.00E+01 atm, 750-2500 K, 15% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 1.23+102 -25.77 121148. !1.00E-03 atm, 750-2500 K, 26% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 1.60E+99 -24.57 123097. !1.00E-02 atm, 750-2500 K, 18% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 2.95E+92 -22.32 122372. !1.00E-01 atm, 750-2500 K, 15% err, 1.00 x N2 CCCCCC<=>C2H5+CCCC. 3.78E+81 -18.93 118524. !1.00E+00 atm, 750-2500 K, 11% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 1.39E+75 -16.98 115684. !3.00E+00 atm, 750-2500 K, 12% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 2.76E+67 -14.68 111978. !1.00E+01 atm, 750-2500 K, 14% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 1.18E+60 -12.50 108209. !3.00E+01 atm, 750-2500 K, 15% err, 1.00 x N2 ! CCCCCC <=> C2H5 + CCCC. 2.49E+55 -11.13 105728. !6.00E+01 atm, 750-2500 K, 15% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 5.06E+98 -24.84 115789. !1.00E-03 atm, 750-2500 K, 27% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 1.56E+96 -23.75 117902. !1.00E-02 atm, 750-2500 K, 18% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 1.04E+90 -21.65 117506. !1.00E-01 atm, 750-2500 K, 13% err, 1.00 x N2 C2CCC2<=>CC.C+CC.C 6.90E+79 -18.47 114105. !1.00E+00 atm, 750-2500 K, 10% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 5.59E+73 -16.62 111473. !3.00E+00 atm, 750-2500 K, 9% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 2.65E+66 -14.43 107988. !1.00E+01 atm, 750-2500 K, 10% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 2.68E+59 -12.36 104430. !3.00E+01 atm, 750-2500 K, 11% err, 1.00 x N2 ! C2CCC2 <=> CC.C + CC.C 1.03E+55 -11.06 102096. !6.00E+01 atm, 750-2500 K, 12% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 2.38E+93 -23.35 115438. !1.00E-03 atm, 750-2500 K, 30% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 6.61E+91 -22.53 118206. !1.00E-02 atm, 750-2500 K, 20% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 3.10E+86 -20.66 118440. !1.00E-01 atm, 750-2500 K, 13% err, 1.00 x N2 C2CCC2<=>CH3+C2CC.C 8.22E+76 -17.64 115525. !1.00E+00 atm, 750-2500 K, 11% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 1.01E+71 -15.83 113053. !3.00E+00 atm, 750-2500 K, 9% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 6.18E+63 -13.67 109684. !1.00E+01 atm, 750-2500 K, 10% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 6.70E+56 -11.60 106182. !3.00E+01 atm, 750-2500 K, 11% err, 1.00 x N2 ! C2CCC2 <=> CH3 + C2CC.C 2.51E+52 -10.30 103860. !6.00E+01 atm, 750-2500 K, 11% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 4.26+102 -25.19 148813. !1.00E-03 atm, 900-2500 K, 8% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 9.51E+87 -20.78 142152. !1.00E-02 atm, 900-2500 K, 12% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 2.38E+69 -15.34 131854. !1.00E-01 atm, 900-2500 K, 16% err, 1.00 x N2 CYC6H12<=>CYC6H11+H 3.79E+49 -9.63 119787. !1.00E+00 atm, 900-2500 K, 16% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 5.90E+40 -7.10 114175. !3.00E+00 atm, 900-2500 K, 14% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 1.93E+32 -4.68 108649. !1.00E+01 atm, 900-2500 K, 12% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 9.46E+25 -2.89 104465. !3.00E+01 atm, 900-2500 K, 8% err, 1.00 x N2 ! CYC6H12 <=> CYC6H11 + H 6.51E+22 -1.99 102342. !6.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! CH3 + CY13PD5. =MECY24PD 5.93E+68 -16.8 24300 !0.1 atm, 900-2500 K, 16% err, 1.00 x N2 CH3+CY13PD5.=MECY24PD 2.98E+66 -15.77 27089. !1.0 atm, 900-2500 K, 11% err, 1.00 x N2 ! CH3 + CY13PD5. =MECY24PD 1.66E+59 -13.4 26015 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! MECY24PD = MEC24PD1. + H 5.99E+56 -13.17 90137 !0.1 atm, 900-2500 K, 22% err, 1.00 x N2 MECY24PD=MEC24PD1.+H 3.02E+60 -13.79 97291. !1.0 atm, 900-2500 K, 17% err, 1.00 x N2 ! MECY24PD = MEC24PD1. + H 1.06E+59 -12.99 100912 !10. atm, 900-2500 K, 10% err, 1.00 x N2 ! MECY24PD = ME.CY24PD + H 2.45E+24 -4.32 89782 !0.1 atm, 900-2500 K, 18% err, 1.00 x N2 MECY24PD=ME.CY24PD+H 3.24E+30 -5.69 95106. !1.0 atm, 900-2500 K, 20% err, 1.00 x N2 ! MECY24PD = ME.CY24PD + H 2.18E+40 -8.03 105367 !10. atm, 900-2500 K, 20% err, 1.00 x N2 ! *********************************Chemically-activated recombination ********************************* HO2+H=H2O+O 1.45E+12 0.00 0. !(ATKINSON ET AL 1989) H+HO2=OH+OH 1.70E+14 0.00 874. !(TSANG and Hampson 1986) H+HO2=O2+H2 4.30E+13 0.00 1410. !(baulch 1992) OH+HO2=H2O+O2 1.57E+18 -1.60 587. !(300-1200K fit to figs. 7 & 8 of Hippler et al (1995) 2/6/97 O+HO2=O2+OH 3.20E+13 0.00 0. !(Baulch 1992) ! H+O2+M = HO2+M 1.41E+18 -0.8 0 !(Baulch ! ************************** fixed 5/9/02 ********************************************* H+O2+M=HO2+M 5.81E+19 -1.40 87. !(fit to Troe, N2, <10 atm, 600-1500K) ! H+O2+M = HO2+M 7.138E+17 -2.404 94 !(fit to Troe 1 atm N2, 600-1500K) ! H2/1.5/ H2O/1.1/ AR/0.44/ !use Baulch H+O2 = OH+O 7.82E+13 0 14118 !Rku et al (1995) H+O2=OH+O 9.75E+13 0.00 14840. ! Bauch, Cobos'94 ! *********************************C1********************************* CO+OH=CO2+H 1.30E+07 1.30 -800. !(BOWMAN/MILLER) CO+HO2=CO2+OH 1.50E+14 0.00 23700. !(TSANG and hampson 1986) HCO+HO2=OH+H+CO2 3.00E+13 0.00 0. !(TSANG and hampson 1986) ! CH3+HO2 = CH3O.+OH 2.51E+13 -0.04 47 ! 1/30/98 1.00E-01 atm, 300-2500 K, 0% err, 1.00 x N2 ! CH3+HO2 = CH3O.+OH 2.51E+13 -0.04 47 !1.00E+00 atm, 300-2500 K, 0% err, 1.00 x N2 ! CH3+HO2 = CH3O.+OH 2.50E+13 -0.04 52 !1.00E+01 atm, 300-2500 K, 0% err, 1.00 x N2 CH3+O=CH2O+H 8.94E+13 -0.03 35. !(20-7600 TORR,300-2500K,AR) ! ! CH3 + OH = CH2S + H2O 6.19E+15 -0.98 1359 ! 0.1 atm, 300-2500K,2%err, 1.00xN2 ! CH3 + OH = CH2S + H2O 2.54E+16 -1.12 2786 ! 1.0 atm, 300-2500K,3%err, 1.00xN2 ! ! CH3 + OH = CH2S + H2O 9.72E+13 -0.37 3354 ! 10. atm, 300-2500K,15%err, 1.00xN2 ! CH3 + OH = C.H2OH + H 9.69E+12 -0.09 1749 ! 0.1 atm, 300-2500K,0%err, 1.00xN2 CH3+OH=C.H2OH+H 2.11E+14 -0.44 3283. ! 1.0 atm, 300-2500K,2%err, 1.00xN2 ! CH3 + OH = C.H2OH + H 1.88E+13 -0.09 4338 ! 10. atm, 300-2500K,12%err, 1.00xN2 ! CH3 + OH = CH3O. + H 3.49E+12 -0.17 12139 ! 0.1 atm, 300-2500K,0%err, 1.00xN2 CH3+OH=CH3O.+H 5.66E+12 -0.22 12323. ! 1.0 atm, 300-2500K,1%err, 1.00xN2 ! CH3 + OH = CH3O. + H 3.80E+13 -0.44 13231 ! 10. atm, 300-2500K,1%err, 1.00xN2 O+CH=H+CO 5.70E+13 0.00 0. ! gri 2.11 O+CH2=H+HCO 8.00E+13 0.00 0. ! gri 2.11 O+CH2S=H2+CO 1.50E+13 0.00 0. ! gri 2.11 O+CH2S=H+HCO 1.50E+13 0.00 0. ! gri 2.11 H+CH=C+H2 1.10E+14 0.00 0. ! gri 2.11 H+CH2S=CH+H2 3.00E+13 0.00 0. ! gri 2.11 H+C.H2OH=CH2S+H2O 6.00E+12 0.00 0. ! gri 2.11 H+CH3O.=CH2S+H2O 1.60E+13 0.00 0. ! gri 2.11 OH+C=H+CO 5.00E+13 0.00 0. ! gri 2.11 OH+CH=H+HCO 3.00E+13 0.00 0. ! gri 2.11 OH+CH2=H+CH2O 2.00E+13 0.00 0. ! gri 2.11 OH+CH2S=H+CH2O 3.00E+13 0.00 0. ! gri 2.11 HO2+CH2=OH+CH2O 2.00E+13 0.00 0. ! gri 2.11 ! *********************************C2********************************* O+C2H=CH+CO 5.00E+13 0.00 0. ! gri 2.11 ! CH3OO.+CH3 = CH3O.+CH3O. 1.00E+13 0 0 !(TSANG /2.4 COMPARE 2CH3) ! 2CH3OO. = 2CH3O.+O2 7.80E+11 0 0 !(TSANG) CH3O.+CO=CH3+CO2 1.57E+13 0.00 11761. !(TSANG) ! C2H5+O = CH3CHO+H 8.00E+13 0 0 !(TSANG) C2H5+HO2=CH2O+CH3+OH 1.40E+13 0.00 0. !est !USE HOYERMANN'88 C2H3+O = C*C*O+H 9.60E+13 0 0 !(TSANG) ! O+C2H3<=>H+C*C*O 3.000E+13 .000 .00 !HOYERMANN'88 C2H3+HO2=OH+CH3+CO 3.00E+13 0.00 0. !est. C.*C*O+H=CH2S+CO 1.00E+14 0.00 0. ! gri 2.11 C.*C*O+O=H+CO+CO 1.00E+14 0.00 0. ! gri 2.11 OH+C2H=H+C.*C*O 2.00E+13 0.00 0. ! gri 2.11 C+CH2=H+C2H 5.00E+13 0.00 0. ! gri 2.11 C+CH3=H+C2H2 5.00E+13 0.00 0. ! gri 2.11 CH+CH2=H+C2H2 4.00E+13 0.00 0. ! gri 2.11 CH+CH3=H+C2H3 3.00E+13 0.00 0. ! gri 2.11 CH+C.*C*O=CO+C2H2 5.00E+13 0.00 0. ! gri 2.11 CH2+H2=H+CH3 5.00E+05 2.00 7230. ! gri 2.11 !--Omited 2CH2 = H2+C2H2 3.20E+13 0 0 ! gri 2.11 CH2+CH3=H+C2H4 4.00E+13 0.00 0. ! gri 2.11 CH2+C.*C*O=C2H3+CO 3.00E+13 0.00 0. ! gri 2.11 CH2S+CH3=H+C2H4 1.20E+13 0.00 -570. ! gri 2.11 ! *********************************C3********************************* CH3OO.+C2H5=CH3+CH2O+CH3O. 1.00E+13 0.00 0. !(= CH3+CH3OO 11/21) CCC.+HO2=C2H5+OH+CH2O 2.40E+13 0.00 0. !(TSANG) CC.C+HO2=CH3CHO+OH+CH3 2.40E+13 0.00 0. !(TSANG) C*CC.+HO2=C*CCHO+H+OH 9.60E+12 0.00 0. !(TSANG ?) ! *********************************C4********************************* ! CH3+C#CC. = C#CCC.+H 5.94E+08 1.19 23519 ! 1/30/98 1.00E-01 atm, 600-2500 K, 2% err, 1.00 x N2 CH3+C#CC.=C#CCC.+H 6.95E+11 0.35 26315. !1.00E+00 atm, 600-2500 K, 4% err, 1.00 x N2 ! CH3+C#CC. = C#CCC.+H 1.67E+17 -1.09 31989 !1.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 ! CH3+C#CC. = C#CC.C+H 2.83E+10 0.54 12084 !1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 CH3+C#CC.=C#CC.C+H 6.75E+16 -1.17 18731. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! CH3+C#CC. = C#CC.C+H 3.44E+25 -3.47 28852 !1.00E+01 atm, 900-2500 K, 4% err, 1.00 x N2 ! ! CH3+C*CC. = C*CC.C+H 3.46E+16 -1.25 18157 !0.1 atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C*CC. = C*CC.C+H 3.01E+26 -3.9 29008 !1.0 atm, 900-2500 K, 6% err, 1.00 x N2 ! ! CH3+C*CC. = C*CC.C+H 9.82E+34 -6.11 40445 !10. atm, 900-2500 K, 4% err, 1.00 x N2 ! CH3+C*CC. = C*CCC.+H 1.95E+11 0.56 26061 !0.1 atm, 900-2500 K, 1% err, 1.00 x N2 CH3+C*CC.=C*CCC.+H 6.13E+16 -0.92 31625. !1.0 atm, 900-2500 K, 3% err, 1.00 x N2 ! CH3+C*CC. = C*CCC.+H 6.85E+26 -3.59 42705 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C*C.C= C2.C*C+H 9.64E+34 -5.98 20372 !0.1 atm, 900-2500 K, 8% err, 1.00 x N2 CH3+C*C.C=C2.C*C+H 2.91E+42 -7.92 30500. !1.0 atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C*C.C= C2.C*C+H 2.10E+45 -8.56 38071 !10. atm, 900-2500 K, 3% err, 1.00 x N2 ! CH3+C*C.C= C2C*C.+H 1.22E+13 -0.11 16717 !0.1 atm, 900-2500 K, 3% err, 1.00 x N2 CH3+C*C.C=C2C*C.+H 2.00E+21 -2.31 25388. !1.0 atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C*C.C= C2C*C.+H 3.38E+30 -4.74 36448 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C.*CC = C*CC.C+H 2.33E+41 -7.84 25598 !0.1 atm, 900-2500 K, 8% err, 1.00 x N2 CH3+C.*CC=C*CC.C+H 3.48E+47 -9.40 35215. !1.0 atm, 900-2500 K, 4% err, 1.00 x N2 ! CH3+C.*CC = C*CC.C+H 9.86E+47 -9.38 41231 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! CH3+C.*CC = CC.*CC+H 1.66E+20 -2.17 18993 !0.1 atm, 900-2500 K, 6% err, 1.00 x N2 CH3+C.*CC=CC.*CC+H 9.38E+29 -4.76 29802. !1.0 atm, 900-2500 K, 7% err, 1.00 x N2 ! CH3+C.*CC = CC.*CC+H 1.65E+38 -6.9 40951 !10. atm, 900-2500 K, 4% err, 1.00 x N2 2C.*C*O=C2H2+2CO 1.00E+13 0.00 0. ! Miller/Bowman CCCC.+HO2=OH+CCC.+CH2O 2.40E+13 0.00 0. ! same as ccc. CCC.C+HO2=OH+CH3CHO+C2H5 2.40E+13 0.00 0. ! same as ccc. C*CC.C+HO2=OH+CH2O+C.*CC 9.60E+12 0.00 0. !(SAME AS ALLYL) C*CCC.+HO2=OH+C*CC.+CH2O 2.40E+13 0.00 0. !(SAME AS CCC.) ! *********************************C6********************************* !******************************6/26/98 lowering propargy recombination********************************** ! propargyl recombination listed near bottom of mechanism ! C#CC.+C#CC. = CYC6H5.+H 3.00E+12 0 0 ! DOUTE ET AL 1994 ADDED 11/28/95 ! C#CC.+C#CC. = CYC6H5.+H 6.00E+11 0 0 ! (DOUTE ET AL 1994 ADDED 11/28/95)/5 ! C#CC.+C#CC. = CYC6H5.+H 1.20E+11 0 0 ! (DOUTE ET AL 1994 ADDED 11/28/95)/25 ! CH3 + CY13PD5. = MEC24PD1. + H 5.43E+17 -1.37 18236 !0.1 atm, 900-2500 K, 5% err, 1.00 x N2 CH3+CY13PD5.=MEC24PD1.+H 3.36E+27 -3.99 28415. !1.0 atm, 900-2500 K, 8% err, 1.00 x N2 ! CH3 + CY13PD5. = MEC24PD1. + H 1.46E+38 -6.8 40828 !10. atm, 900-2500 K, 8% err, 1.00 x N2 ! CH3 + CY13PD5. = ME.CY24PD + H 5.32E+08 1.2 31462 !0.1 atm, 900-2500 K, 0% err, 1.00 x N2 CH3+CY13PD5.=ME.CY24PD+H 3.08E+11 0.45 34174. !1.0 atm, 900-2500 K, 2% err, 1.00 x N2 ! CH3 + CY13PD5. = ME.CY24PD + H 4.76E+19 -1.75 42511 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! *********************************addition/insertion, beta-scission********************************* CH+H2<=>H+CH2 1.08E+14 0.00 3110. ! GRI 3.0 CH+H2O<=>H+CH2O 5.71E+12 0.00 -755. !GRI 3.0 CH2S+H2=CH3+H 7.00E+13 0.00 0. ! gri 2.11 HCO+M<=>H+CO+M 1.87E+17 -1.00 17000. ! GRI 2.11 H2 / 2.000/ H2O / 0.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ HCO+H2O<=>H+CO+H2O 2.24E+18 -1.00 17000. ! GRI 2.11 ! HC*O(O.) = CO2 + H 8.98E+21 -4.09 17964 ! 1/31/98 1.00E-01 atm, 300-2500 K, 6% err, 1.00 x N2 HC*O(O.)=CO2+H 9.95E+22 -4.11 18003. !1.00E+00 atm, 300-2500 K, 6% err, 1.00 x N2 ! HC*O(O.) = CO2 + H 2.14E+24 -4.2 18321 !1.00E+01 atm, 300-2500 K, 6% err, 1.00 x N2 ! ! REACTIONS FOR CH3O. DECOMPOSITION ! !CH3O. Decomposition - Collider N2 ! ! CH3O. <=> CH2O+H 1.07E+30 -6.951 30942. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.07E+31 -6.951 30943. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.10E+32 -6.955 30953. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CH3O. <=> CH2O+H 1.54E+33 -6.996 31066. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.65E+35 -7.282 31920. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.41E+37 -7.490 33939. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 3% err, **** x !N2 ! DUPLICATE ! ! CH3O. <=> CH3+O 4.95E+24 -6.849 94034. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH3+O 4.95E+25 -6.849 94034. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH3+O 4.95E+26 -6.849 94034. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CH3O. <=> CH3+O 4.96E+27 -6.849 94034. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH3+O 5.01E+28 -6.850 94038. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH3+O 5.54E+29 -6.863 94075. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> C.H2OH 9.52E+43 -12.667 40130. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 3% err, **** x !N ! ! CH3O. <=> C.H2OH 1.72E+47 -13.007 41449. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 3% err, **** x !N ! ! CH3O. <=> C.H2OH 1.25E+46 -12.033 41853. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 4% err, **** x !N ! CH3O. <=> C.H2OH 8.68E+41 -10.308 40390. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N2 ! ! CH3O. <=> C.H2OH 4.95E+41 -9.779 40733. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N ! ! CH3O. <=> C.H2OH 9.44E+37 -8.220 39925. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 4% err, **** x !N ! ! CH3O. <=> CH2O+H 5.45E+26 -6.293 38144. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 6.43E+27 -6.314 38196. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 2.57E+29 -6.483 38650. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CH3O. <=> CH2O+H 2.85E+32 -7.042 40568. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.69E+32 -6.600 42160. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N2 ! ! CH3O. <=> CH2O+H 1.41E+25 -4.185 41019. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 5% err, **** x !N2 ! DUPLICATE ! ! C.H2OH <=> CH2O+H 1.41E+36 -8.740 44790. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N ! ! C.H2OH <=> CH2O+H 2.36E+38 -9.074 45985. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N ! ! C.H2OH <=> CH2O+H 1.55E+37 -8.378 46669. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 3% err, **** x !N ! C.H2OH <=> CH2O+H 2.07E+34 -7.276 46276. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.H2OH <=> CH2O+H 2.55E+32 -6.439 46840. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N ! ! C.H2OH <=> CH2O+H 2.41E+25 -4.116 45413. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 5% err, **** x !N ! DUPLICATE ! ! C.H2OH <=> CH3+O 5.42E+23 -6.938 100368. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N ! ! C.H2OH <=> CH3+O 5.42E+24 -6.938 100368. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N ! ! C.H2OH <=> CH3+O 5.43E+25 -6.938 100369. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N ! C.H2OH <=> CH3+O 5.48E+26 -6.939 100373. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! C.H2OH <=> CH3+O 6.08E+27 -6.952 100410. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N ! ! C.H2OH <=> CH3+O 1.51E+29 -7.061 100757. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N ! ! C.H2OH <=> CH2O+H 4.72E+32 -7.479 44994. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N ! ! C.H2OH <=> CH2O+H 5.74E+33 -7.503 45060. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N ! ! C.H2OH <=> CH2O+H 2.73E+35 -7.692 45605. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N ! C.H2OH <=> CH2O+H 8.89E+37 -8.088 47473. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.H2OH <=> CH2O+H 2.13E+35 -6.960 47947. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N ! ! C.H2OH <=> CH2O+H 4.11E+26 -4.126 45414. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 5% err, **** x !N ! DUPLICATE ! *********************************C2********************************* C2H4+O=CH3+HCO 3.20E+07 1.69 245. !(KLEMM 87) C2H4+O=C.CHO+H 1.60E+07 1.69 245. !(KLEMM 87) C2H2+O=CH2+CO 1.02E+07 2.00 1900. ! GRI 2.11 C2H2+O=C.*C*O+H 1.02E+07 2.00 1900. ! GRI 2.11 ! ! HC.*CHO. = H + C.*C*O 6.80E+35 -7.72 40744 ! 5/30/98 1.00E-01 atm, 300-3000 K, 9% err, 1.00 x N2 ! HC.*CHO. = H + C.*C*O 3.06E+37 -7.87 42320 !1.00E+00 atm, 300-3000 K, 12% err, 1.00 x N2 ! ! HC.*CHO. = H + C.*C*O 1.34E+40 -8.28 45706 !1.00E+01 atm, 500-3000 K, 8% err, 1.00 x N2 ! ! HC.*CHO. = C2H2 + O 2.97E+18 -2.94 54604 ! 5/30/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 ! HC.*CHO. = C2H2 + O 4.23E+19 -2.98 54723 !1.00E+00 atm, 300-3000 K, 8% err, 1.00 x N2 ! ! HC.*CHO. = C2H2 + O 3.66E+21 -3.24 55503 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 OH+C2H2=H+HC#COH 5.04E+05 2.30 13500. ! gri 2.11 OH+C2H2=CH3+CO 4.83E-04 4.00 -2000. ! gri 2.11 OH+C2H2=H+C*C*O 2.18E-04 4.50 -1000. ! gri 2.11 C*C*O+H=CO+CH3 1.13E+13 0.00 3428. !(MILLER-BOWMAN) O+C*C*O=CH2+CO2 1.75E+12 0.00 1350. ! gri 2.11 ! ! C.CHO = C*C*O+H 5.73E+37 -7.57 49536 ! 0.1 atm, 600-2500 K, 3% err, 1.00 x C3H8 ! C.CHO = C*C*O+H 2.00E+34 -6.29 49393 ! 1.0 atm, 600-2500 K, 6% err, 1.00 x C3H8 ! ! C.CHO = C*C*O+H 5.45E+26 -3.92 46654 ! 10. atm, 600-2500 K, 8% err, 1.00 x C3H8 CH+CH4=H+C2H4 6.00E+13 0.00 0. ! gri 2.11 !--Omited CH+CO2 = HCO+CO 3.40E+12 0 690 ! gri 2.11 CH+CH2O=H+C*C*O 9.46E+13 0.00 -515. ! gri 2.11 CH2+CH4=2CH3 2.46E+06 2.00 8270. ! gri 2.11 CH2S+CH4=2CH3 1.60E+13 0.00 -570. ! gri 2.11 CH2S+CO=CH2+CO 9.00E+12 0.00 0. ! gri 2.11 CH2S+CO2=CO+CH2O 1.40E+13 0.00 0. ! gri 2.11 ! ! CH3+CO = CH3C.*O 9.62E+28 -6.04 10297 ! 100 torr 300.-2500.CH4 ! CH3+CO = CH3C.*O 2.21E+32 -6.71 13432 ! 1.0 atm 600.-2500.CH4 ! ! CH3+CO = CH3C.*O 1.61E+27 -4.85 13069 ! 2.00E+01A 600.-2500.CH4 ! ! 9/26/01 following came from dissoc of these species--should remain ! ! must mark as duplicate since given below also from cco dissoc. ! ! C.COH = OH +C2H4 1.77E+29 -6.08 25412 !0.1 atm, 900-2500 K, 8% err, 1.00 x N2 ! C.COH = OH +C2H4 1.77E+33 -6.86 29500 !1.0 atm, 900-2500 K, 8% err, 1.00 x N2 ! DUPLICATE ! ! THE ONE BELOW COMES VIA ISOMERIZATION OF CCO, NOT DIRECTLY FROM C.COH ! ! C.COH = OH +C2H4 4.97E+36 -7.46 34639 !10. atm, 900-2500 K, 8% err, 1.00 x N2 ! ! C.COH = C*COH +H 3.46E+20 -3.69 25446 !0.1 atm, 900-2500 K, 8% err, 1.00 x N2 ! C.COH = C*COH +H 9.19E+23 -4.34 28261 !1.0 atm, 900-2500 K, 8% err, 1.00 x N2 ! DUPLICATE ! ! THE ONE BELOW COMES VIA ISOMERIZATION OF CCO, NOT DIRECTLY FROM C.COH ! ! C.COH = C*COH +H 6.87E+28 -5.34 33913 !10. atm, 900-2500 K, 8% err, 1.00 x N2 ! ! C.COH = CC.OH 1.22E+16 -2.49 28728 !0.1 atm, 900-2500 K, 7% err, 1.00 x N2 ! C.COH = CC.OH 5.46E+17 -2.66 29427 !1.0 atm, 900-2500 K, 7% err, 1.00 x N2 ! DUPLICATE ! ! THE ONE BELOW COMES VIA ISOMERIZATION OF CCO, NOT DIRECTLY FROM C.COH ! ! C.COH = CC.OH 9.38E+21 -3.52 33120 !10. atm, 900-2500 K, 8% err, 1.00 x N2 ! ! CC.OH = H +C*COH 3.20E+39 -8.78 42620 !0.1 atm, 900-2500 K, 10% err, 1.00 x N2 ! CC.OH = H +C*COH 1.92E+44 -9.74 48736 !1.0 atm, 900-2500 K, 9% err, 1.00 x N2 ! DUPLICATE ! ! THE ONE BELOW COMES VIA ISOMERIZATION OF CCO, NOT DIRECTLY FROM CC.OH ! ! CC.OH = H +C*COH 2.50E+46 -9.95 53981 !10. atm, 900-2500 K, 7% err, 1.00 x N2 ! ! CC.OH = CH3CHO +H 2.69E+44 -10.16 44830 !0.1 atm, 900-2500 K, 9% err, 1.00 x N2 ! CC.OH = CH3CHO +H 1.73E+47 -10.57 49805 !1.0 atm, 900-2500 K, 8% err, 1.00 x N2 ! DUPLICATE ! ! THE ONE BELOW COMES VIA ISOMERIZATION OF CCO, NOT DIRECTLY FROM CC.OH ! ! CC.OH = CH3CHO +H 2.79E+47 -10.27 53696 !10. atm, 900-2500 K, 6% err, 1.00 x N2 ! ! CCO. COMMENTED OUT AND REPLACED BY UPDATE GIVEN BELOW: ! ! CCO. = CH3CHO + H 1.24E+12 -1.28 10586 ! 1/31/98 1.00E-01 atm, 900-2500 K, 3% err, 1.00 x N2 ! ! CCO. = CH3CHO + H 1.50E+13 -1.3 10677 !1.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! ! CCO. = CH3CHO + H 8.16E+14 -1.5 11469 !1.00E+01 atm, 900-2500 K, 3% err, 1.00 x N2 ! ! CCO. = CH3 + CH2O 2.35E+16 -2.77 7118 ! 1/31/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 ! ! CCO. = CH3 + CH2O 1.06E+18 -2.94 7847 !1.00E+00 atm, 900-2500 K, 5% err, 1.00 x N2 ! ! CCO. = CH3 + CH2O 3.98E+21 -3.62 11028 !1.00E+01 atm, 900-2500 K, 5% err, 1.00 x N2 ! ! REACTIONS FOR C2H5O. DECOMPOSITION ! !CH3CH2O. Decomposition - N2 Collider ! ! CCO. <=> CH2O+CH3 6.81E+32 -8.062 19700. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> CH2O+CH3 7.84E+33 -8.080 19742. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> CH2O+CH3 2.82E+35 -8.238 20120. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCO. <=> CH2O+CH3 1.71E+39 -9.022 22169. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCO. <=> CH2O+CH3 7.36E+42 -9.711 25372. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCO. <=> CH2O+CH3 1.93E+40 -8.564 26334. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 3% err, **** x !N2 ! ! CCO. <=> CH3CHO+H 8.55E+27 -6.621 22225. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x ! ! ! CCO. <=> CH3CHO+H 8.71E+28 -6.623 22230. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x ! ! ! CCO. <=> CH3CHO+H 1.05E+30 -6.647 22285. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x ! ! CCO. <=> CH3CHO+H 5.61E+31 -6.854 22776. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N ! ! CCO. <=> CH3CHO+H 1.48E+36 -7.818 25301. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x ! ! ! CCO. <=> CH3CHO+H 1.49E+39 -8.305 28570. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 4% err, **** x ! ! DUPLICATE ! ! CCO. <=> CC.OH 4.81E+49 -14.475 39583. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCO. <=> CC.OH 5.80E+52 -14.779 40390. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCO. <=> CC.OH 1.58E+57 -15.432 42916. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 3% err, **** x !N2 ! CCO. <=> CC.OH 2.99E+55 -14.245 43641. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCO. <=> CC.OH 3.13E+46 -10.997 40885. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCO. <=> CC.OH 2.20E+39 -8.383 38916. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CCO. <=> CH3CHO+H 9.59E+23 -5.323 33423. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x ! ! ! CCO. <=> CH3CHO+H 1.05E+26 -5.619 34122. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x ! ! ! CCO. <=> CH3CHO+H 5.73E+30 -6.669 36926. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x ! ! CCO. <=> CH3CHO+H 9.38E+33 -7.210 40298. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N ! ! CCO. <=> CH3CHO+H 7.28E+27 -5.001 39929. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 3% err, **** x ! ! ! CCO. <=> CH3CHO+H 8.43E+15 -1.144 36884. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x ! ! DUPLICATE ! ! CCO. <=> C.COH 1.47E+41 -12.531 39324. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCO. <=> C.COH 1.56E+43 -12.539 39344. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCO. <=> C.COH 2.88E+45 -12.615 39529. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 7% err, **** x !N2 ! CCO. <=> C.COH 2.08E+49 -13.139 40885. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 7% err, **** x !N2 ! ! CCO. <=> C.COH 2.70E+54 -13.966 44290. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCO. <=> C.COH 1.80E+51 -12.320 45231. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCO. <=> C2H4+OH 5.95E+21 -4.813 34906. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> C2H4+OH 6.32E+22 -4.821 34924. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> C2H4+OH 1.13E+24 -4.892 35092. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCO. <=> C2H4+OH 8.05E+26 -5.419 36375. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> C2H4+OH 2.96E+32 -6.678 40291. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCO. <=> C2H4+OH 4.90E+31 -6.002 42921. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCO. <=> C*COH+H 9.13E+15 -3.463 33759. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCO. <=> C*COH+H 9.66E+16 -3.470 33775. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! CCO. <=> C*COH+H 1.67E+18 -3.538 33931. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x !N2 ! CCO. <=> C*COH+H 1.05E+21 -4.051 35143. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> C*COH+H 1.54E+27 -5.493 39211. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCO. <=> C*COH+H 3.81E+28 -5.452 42818. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> CH2O+CH3 1.20E+45 -11.219 49690. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> CH2O+CH3 1.44E+47 -11.524 50467. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CC.OH <=> CH2O+CH3 1.44E+51 -12.346 53167. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CC.OH <=> CH2O+CH3 3.76E+50 -11.772 54934. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N2 ! ! CC.OH <=> CH2O+CH3 2.81E+41 -8.719 52926. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x !N2 ! ! CC.OH <=> CH2O+CH3 7.60E+30 -5.328 50201. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! CC.OH <=> CH3CHO+H 9.13E+42 -10.695 49217. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x ! ! ! CC.OH <=> CH3CHO+H 1.10E+45 -11.000 49985. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x ! ! ! CC.OH <=> CH3CHO+H 1.60E+49 -11.872 52732. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x ! ! CC.OH <=> CH3CHO+H 2.00E+49 -11.495 54811. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 6% err, **** x !N ! ! CC.OH <=> CH3CHO+H 4.30E+40 -8.566 53084. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x ! ! ! CC.OH <=> CH3CHO+H 5.15E+29 -5.057 50268. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 8% err, **** x ! ! DUPLICATE ! ! CC.OH <=> CH3CHO+H 1.87E+53 -13.442 47708. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x ! ! ! CC.OH <=> CH3CHO+H 9.50E+55 -13.874 50071. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 3% err, **** x ! ! ! CC.OH <=> CH3CHO+H 2.21E+54 -13.016 51177. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x ! ! CC.OH <=> CH3CHO+H 3.03E+47 -10.649 49995. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 9% err, **** x !N ! ! CC.OH <=> CH3CHO+H 4.79E+35 -6.892 46180. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x ! ! ! CC.OH <=> CH3CHO+H 1.84E+23 -3.053 41429. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x ! ! DUPLICATE ! ! CC.OH <=> C.COH 2.10E+49 -14.933 53324. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C.COH 7.25E+51 -15.086 53695. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C.COH 5.22E+56 -15.890 55822. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CC.OH <=> C.COH 1.77E+62 -16.817 59918. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N2 ! ! CC.OH <=> C.COH 1.86E+61 -15.778 62731. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CC.OH <=> C.COH 2.94E+50 -11.895 62049. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 11% err, **** x !N2 ! DUPLICATE ! ! CC.OH <=> C2H4+OH 1.93E+31 -7.581 49646. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C2H4+OH 5.80E+32 -7.717 49959. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C2H4+OH 3.85E+36 -8.519 51898. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CC.OH <=> C2H4+OH 1.56E+43 -10.069 56634. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C2H4+OH 2.36E+45 -10.234 61265. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N2 ! ! CC.OH <=> C2H4+OH 1.33E+36 -7.027 62068. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 13% err, **** x !N2 ! ! CC.OH <=> C*COH+H 6.43E+26 -6.620 49083. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C*COH+H 1.70E+28 -6.740 49354. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C*COH+H 7.08E+31 -7.487 51099. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 1% err, **** x !N2 ! CC.OH <=> C*COH+H 9.97E+38 -9.207 55863. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! CC.OH <=> C*COH+H 1.52E+43 -9.963 61267. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 6% err, **** x !N2 ! ! CC.OH <=> C*COH+H 5.55E+35 -7.269 62952. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 13% err, **** x !N2 ! DUPLICATE ! ! C.COH <=> CH2O+CH3 8.86E+35 -9.106 42904. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> CH2O+CH3 9.42E+36 -9.114 42922. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> CH2O+CH3 1.69E+38 -9.186 43098. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! C.COH <=> CH2O+CH3 1.14E+41 -9.702 44415. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> CH2O+CH3 4.37E+45 -10.667 48005. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> CH2O+CH3 2.83E+42 -9.293 49516. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N2 ! ! C.COH <=> CH3CHO+H 4.68E+33 -8.520 42357. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x ! ! ! C.COH <=> CH3CHO+H 4.97E+34 -8.528 42376. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x ! ! ! C.COH <=> CH3CHO+H 8.91E+35 -8.600 42550. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x ! ! C.COH <=> CH3CHO+H 6.10E+38 -9.119 43861. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N ! ! C.COH <=> CH3CHO+H 3.99E+43 -10.152 47540. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x ! ! ! C.COH <=> CH3CHO+H 9.11E+40 -8.935 49327. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 5% err, **** x ! ! DUPLICATE ! ! C.COH <=> CH3CHO+H 6.42E+23 -5.752 40879. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x ! ! ! C.COH <=> CH3CHO+H 1.82E+25 -5.882 41176. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x ! ! ! C.COH <=> CH3CHO+H 1.03E+29 -6.663 43061. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 3% err, **** x ! ! C.COH <=> CH3CHO+H 6.87E+35 -8.277 47884. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N ! ! C.COH <=> CH3CHO+H 8.75E+38 -8.708 52984. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x ! ! ! C.COH <=> CH3CHO+H 6.23E+30 -5.803 54436. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 11% err, **** x ! ! DUPLICATE ! ! C.COH <=> C2H4+OH 6.64E+45 -11.541 35552. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> C2H4+OH 7.95E+47 -11.846 36318. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> C2H4+OH 8.10E+51 -12.674 38957. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! C.COH <=> C2H4+OH 1.30E+52 -12.340 40949. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N2 ! ! C.COH <=> C2H4+OH 6.73E+44 -9.827 39709. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N2 ! ! C.COH <=> C2H4+OH 5.52E+31 -5.685 35327. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 8% err, **** x !N2 ! DUPLICATE ! ! C.COH <=> C*COH+H 4.33E+39 -10.042 39817. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> C*COH+H 5.15E+40 -10.063 39869. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> C*COH+H 2.44E+42 -10.255 40339. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! C.COH <=> C*COH+H 3.02E+46 -11.120 42743. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 2% err, **** x !N2 ! ! C.COH <=> C*COH+H 9.01E+47 -11.149 45383. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 3% err, **** x !N2 ! ! C.COH <=> C*COH+H 1.07E+38 -7.847 43003. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! DUPLICATE ! COC. = CH3 +CH2O 3.03E+12 -1.44 8207 !0.1 atm, 900-2500 K, 5% err, 1.00 x N2 COC.=CH3+CH2O 4.40E+14 -1.75 9749. !1.0 atm, 900-2500 K, 5% err, 1.00 x N2 ! COC. = CH3 +CH2O 6.79E+17 -2.31 13195 !10. atm, 900-2500 K, 5% err, 1.00 x N2 ! ! CYC.CO = C*C*O +H 2.49E+17 -2.82 10474 !0.1 atm, 600-2500 K, 8% err, 1.00 x N2 ! CYC.CO = C*C*O +H 2.56E+18 -2.82 10486 !1.0 atm, 600-2500 K, 8% err, 1.00 x N2 ! ! CYC.CO = C*C*O +H 3.40E+19 -2.86 10604 !10. atm, 600-2500 K, 8% err, 1.00 x N2 ! ! CYC.CO = C.CHO 1.61E+16 -2.78 10500 !0.1 atm, 600-2500 K, 8% err, 1.00 x N2 ! CYC.CO = C.CHO 1.65E+17 -2.79 10512 !1.0 atm, 600-2500 K, 8% err, 1.00 x N2 ! ! CYC.CO = C.CHO 2.17E+18 -2.82 10627 !10. atm, 600-2500 K, 8% err, 1.00 x N2 ! *********************************C3********************************* CH2S+C2H2=C#CC.+H 1.80E+14 0.00 0. ! MILLER-MELIUS '92 (11/28/95) CH2S+C2H4=C*CC.+H 1.80E+14 0.00 0. ! est.--TO BE CONSISTENT WITH C2H2 RXN (11/28/95) ! ! CH3+C*C*O = CC*OC. 1.28E+44 -10.01 20083 ! 100 torr 600.-2500.CH4 ! CH3+C*C*O = CC*OC. 1.90E+34 -6.93 16523 ! 1.0 atm 600.-2100.CH4 ! ! CH3+C*C*O = CC*OC. 1.43E+19 -2.36 9859 ! 2.00E+01A 600.-2100.CH4 ! ! C*CC.*O = C2H3 +CO 2.03E+45 -10.29 46693 !0.1 atm, 300-2500 K, 12% err, 1.00 x N2 ! C*CC.*O = C2H3 +CO 1.50E+44 -9.66 46910 !1.0 atm, 300-2500 K, 11% err, 1.00 x N2 ! ! C*CC.*O = C2H3 +CO 1.10E+41 -8.46 46605 !10. atm, 300-2500 K, 12% err, 1.00 x N2 ! ! CCC.*O = C2H5 +CO 1.33E+15 -2.15 8371 !0.1 atm, 600-2500 K, 14% err, 1.00 x N2 ! CCC.*O = C2H5 +CO 4.68E+16 -2.3 8958 !1.0 atm, 600-2500 K, 14% err, 1.00 x N2 ! ! CCC.*O = C2H5 +CO 2.11E+19 -2.74 10987 !10. atm, 600-2500 K, 14% err, 1.00 x N2 ! ! CC.CHO = H +C*CCHO 1.52E+51 -11.87 50607 !0.1 atm, 600-2500 K, 20% err, 1.00 x N2 ! CC.CHO = H +C*CCHO 1.90E+50 -11.25 52672 !1.0 atm, 600-2500 K, 13% err, 1.00 x N2 ! ! CC.CHO = H +C*CCHO 5.17E+44 -9.34 52013 !10. atm, 600-2500 K, 8% err, 1.00 x N2 ! ! C.CCHO = HCO +C2H4 1.01E+25 -4.81 21195 !0.1 atm, 750-2500 K, 15% err, 1.00 x N2 ! C.CCHO = HCO +C2H4 1.40E+28 -5.34 25428 !1.0 atm, 750-2500 K, 13% err, 1.00 x N2 ! ! C.CCHO = HCO +C2H4 1.18E+29 -5.25 28931 !10. atm, 750-2500 K, 9% err, 1.00 x N2 CH2S+C2H6=CH3+C2H5 4.00E+13 0.00 -550. ! gri 2.11 C*CC+O=C*C*O+CH3+H 3.50E+07 1.83 546. !(A+B+C TSANG 1991) ! ! REACTIONS FOR i-C3H7O. DECOMPOSITION ! !i-C3H7O. Decomposition -Collider N2 ! ! C2CO. <=> CH3CHO+CH3 6.42E+22 -5.229 10902. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 14% err, **** x ! ! ! C2CO. <=> CH3CHO+CH3 8.30E+23 -5.261 10973. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 14% err, **** x ! ! ! C2CO. <=> CH3CHO+CH3 6.63E+25 -5.519 11550. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 14% err, **** x ! ! C2CO. <=> CH3CHO+CH3 1.37E+30 -6.462 13825. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 15% err, **** x !N ! ! C2CO. <=> CH3CHO+CH3 7.43E+35 -7.778 17667. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 15% err, **** x ! ! ! C2CO. <=> CH3CHO+CH3 6.40E+39 -8.525 21587. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 11% err, **** x ! ! ! C2CO. <=> CC*OC+H 4.56E+18 -4.053 14051. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 12% err, **** x !N2 ! ! C2CO. <=> CC*OC+H 4.61E+19 -4.055 14055. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 12% err, **** x !N2 ! ! C2CO. <=> CC*OC+H 5.38E+20 -4.074 14097. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 12% err, **** x !N2 ! C2CO. <=> CC*OC+H 2.29E+22 -4.255 14494. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 13% err, **** x !N2 ! ! C2CO. <=> CC*OC+H 5.88E+26 -5.228 16741. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 14% err, **** x !N2 ! ! C2CO. <=> CC*OC+H 6.49E+33 -6.916 21505. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 13% err, **** x !N2 ! ! C2CO. <=> C2C.OH 1.93E+63 -18.472 35697. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2CO. <=> C2C.OH 1.16E+62 -17.483 36430. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2CO. <=> C2C.OH 8.92E+56 -15.372 35420. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 3% err, **** x !N2 ! C2CO. <=> C2C.OH 3.81E+47 -12.042 32275. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 1% err, **** x !N2 ! ! C2CO. <=> C2C.OH 1.39E+36 -8.154 27878. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 1% err, **** x !N2 ! ! C2CO. <=> C2C.OH 1.20E+30 -5.905 26082. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! C2CO. <=> C2.COH 5.91E+43 -12.666 35164. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 4% err, **** x !N2 ! ! C2CO. <=> C2.COH 1.46E+32 -8.684 30911. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 2% err, **** x !N2 ! ! C2CO. <=> C2.COH 5.62E+20 -4.850 26137. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 4% err, **** x !N2 ! C2CO. <=> C2.COH 2.93E+14 -2.625 23175. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2CO. <=> C2.COH 5.25E+13 -2.087 22525. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 10% err, **** x !N2 ! ! C2CO. <=> C2.COH 1.81E+17 -2.809 24240. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 12% err, **** x !N2 ! ! C2C.OH <=> CH3CHO+CH3 4.56E+67 -17.767 49512. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x ! ! ! C2C.OH <=> CH3CHO+CH3 6.69E+68 -17.718 51934. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x ! ! ! C2C.OH <=> CH3CHO+CH3 2.77E+66 -16.615 53112. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 6% err, **** x ! ! C2C.OH <=> CH3CHO+CH3 5.51E+57 -13.673 51394. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 9% err, **** x !N ! ! C2C.OH <=> CH3CHO+CH3 3.52E+43 -9.176 46743. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 11% err, **** x ! ! ! C2C.OH <=> CH3CHO+CH3 4.64E+31 -5.440 42963. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x ! ! ! C2C.OH <=> CC*OC+H 4.98E+62 -16.555 48146. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 7% err, **** x !N2 ! ! C2C.OH <=> CC*OC+H 1.04E+65 -16.840 51078. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! C2C.OH <=> CC*OC+H 1.37E+64 -16.167 52996. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! C2C.OH <=> CC*OC+H 4.03E+56 -13.549 51947. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 9% err, **** x !N2 ! ! C2C.OH <=> CC*OC+H 3.02E+42 -9.050 47474. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 11% err, **** x !N2 ! ! C2C.OH <=> CC*OC+H 4.17E+29 -5.007 43322. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 7% err, **** x !N2 ! ! C2C.OH <=> C2.COH 4.56E+67 -19.500 54137. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2C.OH <=> C2.COH 3.55E+62 -17.402 54070. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 5% err, **** x !N2 ! ! C2C.OH <=> C2.COH 1.77E+58 -15.578 54831. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 5% err, **** x !N2 ! C2C.OH <=> C2.COH 2.37E+52 -13.345 55063. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 7% err, **** x !N2 ! ! C2C.OH <=> C2.COH 7.56E+39 -9.236 51916. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 11% err, **** x !N2 ! ! C2C.OH <=> C2.COH 1.48E+24 -4.284 46748. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 11% err, **** x !N2 ! ! C2.COH <=> CH3CHO+CH3 5.82E+53 -13.617 44194. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x ! ! ! C2.COH <=> CH3CHO+CH3 2.01E+41 -9.592 40567. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x ! ! ! C2.COH <=> CH3CHO+CH3 8.98E+25 -4.816 34916. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 7% err, **** x ! ! C2.COH <=> CH3CHO+CH3 1.33E+15 -1.495 30585. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N ! ! C2.COH <=> CH3CHO+CH3 4.39E+11 -0.430 29200. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 0% err, **** x ! ! ! C2.COH <=> CH3CHO+CH3 2.62E+13 -0.931 30452. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x ! ! ! C2.COH <=> CC*OC+H 7.35E+51 -13.267 44280. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N2 ! ! C2.COH <=> CC*OC+H 9.38E+39 -9.390 41045. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! C2.COH <=> CC*OC+H 1.65E+24 -4.475 35330. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 8% err, **** x !N2 ! C2.COH <=> CC*OC+H 3.84E+12 -0.905 30703. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N2 ! ! C2.COH <=> CC*OC+H 4.54E+08 0.296 29131. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 0% err, **** x !N2 ! ! C2.COH <=> CC*OC+H 1.66E+10 -0.143 30260. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! REACTIONS FOR n-C3H7O. DECOMPOSITION ! !n-C3H7O. Decomposition - Collider N2 ! ! CCCO. <=> CH2O+C2H5 7.46E+26 -6.210 15717. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 9% err, **** x !N2 ! ! CCCO. <=> CH2O+C2H5 3.46E+30 -6.968 17531. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 10% err, **** x !N2 ! ! CCCO. <=> CH2O+C2H5 1.91E+35 -8.003 20715. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 9% err, **** x !N2 ! CCCO. <=> CH2O+C2H5 3.90E+34 -7.431 21591. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCCO. <=> CH2O+C2H5 1.08E+27 -4.898 18398. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCCO. <=> CH2O+C2H5 1.20E+28 -4.899 19684. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCO. <=> CCCHO+H 8.17E+20 -4.537 18026. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 8% err, **** x !N2 ! ! CCCO. <=> CCCHO+H 2.08E+22 -4.653 18286. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 8% err, **** x !N2 ! ! CCCO. <=> CCCHO+H 5.15E+25 -5.336 19890. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 9% err, **** x !N2 ! CCCO. <=> CCCHO+H 3.32E+29 -6.101 22501. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! CCCO. <=> CCCHO+H 1.23E+25 -4.465 20960. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 3% err, **** x !N2 ! ! CCCO. <=> CCCHO+H 4.05E+24 -4.014 21285. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 6% err, **** x !N2 ! ! CCCO. <=> C.CCOH 1.39E+47 -12.984 17139. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 1% err, **** x !N2 ! ! CCCO. <=> C.CCOH 7.27E+47 -12.888 17079. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 1% err, **** x !N2 ! ! CCCO. <=> C.CCOH 1.06E+47 -12.274 16707. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 2% err, **** x !N2 ! CCCO.<=> C.CCOH 2.78E+44 -11.057 16379. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 3% err, **** x !N2 ! ! CCCO. <=> C.CCOH 1.95E+42 -9.912 17347. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N2 ! ! CCCO. <=> C.CCOH 2.50E+38 -8.270 18205. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N2 ! ! CCCO. <=> C2H4+C.H2OH 7.76E+21 -4.733 21844. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 6% err, **** x !N ! ! CCCO. <=> C2H4+C.H2OH 1.16E+23 -4.783 21955. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 6% err, **** x !N ! ! CCCO. <=> C2H4+C.H2OH 3.08E+25 -5.191 22884. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 7% err, **** x !N ! CCCO. <=> C2H4+C.H2OH 5.36E+31 -6.673 26642. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 8% err, **** x !N2 ! ! CCCO. <=> C2H4+C.H2OH 4.61E+35 -7.421 30758. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 4% err, **** x !N ! ! CCCO. <=> C2H4+C.H2OH 8.21E+31 -5.939 31909. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N ! ! C.CCOH <=> CH2O+C2H5 1.69E+32 -7.761 20240. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 10% err, **** x !N2 ! ! C.CCOH <=> CH2O+C2H5 1.07E+36 -8.557 22171. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 11% err, **** x !N2 ! ! C.CCOH <=> CH2O+C2H5 1.63E+41 -9.714 25776. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 11% err, **** x !N2 ! C.CCOH <=> CH2O+C2H5 4.91E+43 -10.041 29031. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 7% err, **** x !N2 ! ! C.CCOH <=> CH2O+C2H5 2.61E+40 -8.682 30137. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 3% err, **** x !N2 ! ! C.CCOH <=> CH2O+C2H5 3.34E+35 -6.899 31015. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N2 ! ! C.CCOH <=> CCCHO+H 9.87E+25 -6.028 22490. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 9% err, **** x !N2 ! ! C.CCOH <=> CCCHO+H 2.89E+27 -6.162 22791. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 10% err, **** x !N2 ! ! C.CCOH <=> CCCHO+H 2.14E+31 -6.980 24724. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 11% err, **** x !N2 ! C.CCOH <=> CCCHO+H 4.45E+37 -8.457 29134. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 10% err, **** x !N2 ! ! C.CCOH <=> CCCHO+H 1.23E+38 -8.175 31874. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 5% err, **** x !N2 ! ! C.CCOH <=> CCCHO+H 3.16E+33 -6.460 32774. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 1% err, **** x !N2 ! ! C.CCOH <=> C2H4+C.H2OH 4.36E+18 -3.586 23361. ! 1.00E-03 (1.00E-03) atm, 500-1500 K, 10% err, **** x !N ! ! C.CCOH <=> C2H4+C.H2OH 6.51E+19 -3.636 23472. ! 1.00E-02 (1.00E-02) atm, 500-1500 K, 10% err, **** x !N ! ! C.CCOH <=> C2H4+C.H2OH 1.76E+22 -4.045 24402. ! 1.00E-01 (1.00E-01) atm, 500-1500 K, 10% err, **** x !N ! C.CCOH <=> C2H4+C.H2OH 3.58E+28 -5.548 28178. ! 1.00E+00 (1.00E+00) atm, 500-1500 K, 11% err, **** x !N2 ! ! C.CCOH <=> C2H4+C.H2OH 2.26E+32 -6.255 32145. ! 1.00E+01 (1.00E+01) atm, 500-1500 K, 7% err, **** x !N ! ! C.CCOH <=> C2H4+C.H2OH 9.23E+24 -3.724 30878. ! 1.00E+02 (1.00E+02) atm, 500-1500 K, 2% err, **** x !N ! *********************************C4********************************* ! C#CC*C. = C2H +C2H2 1.60E+34 -6.9 62255 !0.1 atm, 600-2500 K, 12% err, 1.00 x N2 C#CC*C.=C2H+C2H2 1.24E+36 -7.14 63106. !1.0 atm, 600-2500 K, 13% err, 1.00 x N2 ! C#CC*C. = C2H +C2H2 1.53E+40 -7.97 66516 !10. atm, 600-2500 K, 13% err, 1.00 x N2 ! C#CC*C. = H +C#CC#C 1.09E+43 -9.66 42562 !0.1 atm, 600-2500 K, 12% err, 1.00 x N2 C#CC*C.=H+C#CC#C 1.92E+40 -8.54 43470. !1.0 atm, 600-2500 K, 5% err, 1.00 x N2 ! C#CC*C. = H +C#CC#C 7.18E+32 -6.15 41395 !10. atm, 600-2500 K, 6% err, 1.00 x N2 ! C#CC.*C = H +C#CC#C 7.04E+43 -9.65 55083 !0.1 atm, 600-2500 K, 6% err, 1.00 x N2 C#CC.*C=H+C#CC#C 6.33E+35 -7.08 52601. !1.0 atm, 600-2500 K, 8% err, 1.00 x N2 ! C#CC.*C = H +C#CC#C 2.06E+25 -3.9 48113 !10. atm, 600-2500 K, 9% err, 1.00 x N2 C2H+C2H2=C#CC#C+H 3.00E+13 0.00 0. !Baulch '92! C2H+C2H4=C#CC*C+H 1.20E+13 0.00 0. !TSANG '86 ! H+C*CC*C = C*C*CC +H 4.54E+26 -3.43 28679 ! 100 torr 600.-2500.CH4 H+C*CC*C=C*C*CC+H 4.42E+31 -4.69 37074. !(1.0 atm 900.-2100.CH4) ! H+C*CC*C = C*C*CC +H 1.64E+16 -0.29 30979 ! 10. atm 900.-2100.CH4 C*C*C*C+H=CC#CC. 6.50E+12 0.00 2200. !0.5 H+C2H4 ! CH3+C*C*C = C*C*CC +H 9.36E+23 -3.64 23298 ! 76. 600.-2500.CH4 CH3+C*C*C=C*C*CC+H 1.22E+25 -3.86 27296. ! 760. 600.-2500.CH4 ! CH3+C*C*C = C*C*CC +H 1.89E+27 -4.32 34383 ! 7600. 900.-2100.CH4 ! CH3+C*C*C = C#CCC +H 9.36E+23 -3.64 23298 ! 76. 600.-2500.CH4 CH3+C*C*C=C#CCC+H 1.22E+25 -3.86 27296. ! 760. 600.-2500.CH4 ! CH3+C*C*C = C#CCC +H 1.89E+27 -4.32 34383 ! 7600. 900.-2100.CH4 ! CH3+C*C*C = C*CC*C +H 2.35E+23 -3.61 25164 ! 76. 600.-2500.CH4 CH3+C*C*C=C*CC*C+H 8.27E+28 -5.02 33455. ! 760. 600.-2500.CH4 ! CH3+C*C*C = C*CC*C +H 1.61E+35 -6.55 46180 ! 7600. 900.-2100.CH4 ! CH3+C*C*C = C2H3 +C2H4 6.29E+26 -4.38 25522 ! 76. 600.-2500.CH4 CH3+C*C*C=C2H3+C2H4 4.80E+31 -5.60 33552. ! 760. 600.-2500.CH4 ! CH3+C*C*C = C2H3 +C2H4 2.01E+37 -6.94 46007 ! 7600. 900.-2100.CH4 ! CH3+C#CC = CC#CC +H 2.17E+22 -3.2 22717 ! 76. 600.-2500.CH4 CH3+C#CC=CC#CC+H 4.35E+24 -3.75 27306. ! 760. 600.-2500.CH4 ! CH3+C#CC = CC#CC +H 1.18E+28 -4.56 35013 ! 7600. 900.-2100.CH4 ! CH3+C#CC = C*C*CC +H 1.59E+20 -2.52 23643 ! 76. 600.-2500.CH4 ! DUPLICATE CH3+C#CC=C*C*CC+H 2.48E+23 -3.33 28599. ! 760. 600.-2500.CH4 DUPLICATE ! CH3+C#CC = C*C*CC +H 3.71E+18 -1.66 47094 ! 7600. 900.-2100.CH4 ! DUPLICATE ! CH3+C#CC = C*C*CC +H 1.78E+23 -3.32 35778 ! 76. 600.-2500.CH4 ! DUPLICATE CH3+C#CC=C*C*CC+H 2.24E+19 -2.05 39096. ! 760. 600.-2100.CH4 DUPLICATE ! CH3+C#CC = C*C*CC +H 2.48E+27 -4.3 36459 ! 7600. 900.-2100.CH4 ! DUPLICATE ! CH3+C#CC = C*CC*C +H 1.49E+31 -5.45 34670 ! 76. 600.-2500.CH4 CH3+C#CC=C*CC*C+H 3.37E+35 -6.46 45328. ! 760. 900.-2100.CH4 ! CH3+C#CC = C*CC*C +H 1.43E+23 -2.87 44741 ! 7600. 900.-2100.CH4 ! rxn below now covered below as reverse ! CH3+C*CC = CC*CC+H 2.93E+25 -4.05 26567 ! 100 torr 600.-2500.CH4 CH3+C*CC=CC*CC+H 3.04E+23 -3.41 28493. ! 1.0 atm 600.-2500.CH4 ! CH3+C*CC = CC*CC+H 8.84E+21 -2.83 33456 ! 10. atm 900.-2100.CH4 ! CH3+C*CC = C*CCC+H 4.69E+24 -3.66 27479 ! 100 torr 600.-2500.CH4 CH3+C*CC=C*CCC+H 2.83E+23 -3.23 29833. ! 1.0 atm 600.-2500.CH4 ! CH3+C*CC = C*CCC+H 2.19E+22 -2.77 35019 ! 10. atm 900.-2100.CH4 ! C2H5+C2H2 = C#CCC+H 3.50E+15 -1.41 22603 ! 100 torr 600.-2500.CH4 C2H5+C2H2=C#CCC+H 3.85E+15 -1.35 25174. ! 1.0 atm 600.-2500.CH4 ! C2H5+C2H2 = C#CCC+H 1.14E+14 -0.8 28850 ! 10. atm 900.-2100.CH4 ! C2H5+C2H2 = C*CC*C+H 1.28E+19 -2.19 20899 ! 100 torr 600.-2500.CH4 ! DUPLICATE C2H5+C2H2=C*CC*C+H 4.52E+17 -1.70 22613. ! 1.0 atm 600.-2500.CH4 DUPLICATE ! C2H5+C2H2 = C*CC*C+H 1.72E+15 -0.91 25752 ! 10. atm 900.-2100.CH4 ! DUPLICATE ! C2H5+C2H2 = C*CC*C+H 2.65E+25 -4.06 21221 ! 100 torr 600.-2500.CH4 ! DUPLICATE C2H5+C2H2=C*CC*C+H 1.39E+24 -3.60 23862. ! 1.0 atm 600.-2500.CH4 DUPLICATE ! C2H5+C2H2 = C*CC*C+H 1.70E+24 -3.46 31006 ! 10. atm 900.-2100.CH4 ! DUPLICATE ! C2H3+C2H2 = C*CC*C. 4.33E+32 -7.23 6773 !12/15/970.1 atm, 600-2500 K, 23% err, 1.00 x N2 C2H3+C2H2=C*CC*C. 4.74E+36 -8.02 10883. !1.0 atm, 600-2500 K, 21% err, 1.00 x N2 ! C2H3+C2H2 = C*CC*C. 2.17E+37 -7.84 13749 !10. atm, 600-2500 K, 15% err, 1.00 x N2 ! C2H3+C2H2 = C#CC*C+H 2.29E+14 -0.75 6505 !0.1 atm, 600-2500 K, 4% err, 1.00 x N2 C2H3+C2H2=C#CC*C+H 2.43E+18 -1.83 10591. !1.0 atm, 600-2500 K, 5% err, 1.00 x N2 ! C2H3+C2H2 = C#CC*C+H 1.17E+22 -2.79 15513 !10. atm, 600-2500 K, 4% err, 1.00 x N2 DUPLICATE ! C2H3+C2H2 = C*CC.*C 3.02E+47 -11.27 17543 !0.1 atm, 600-2500 K, 23% err, 1.00 x N2 C2H3+C2H2=C*CC.*C 2.65E+51 -11.96 24091. !1.0 atm, 600-2500 K, 16% err, 1.00 x N2 ! C2H3+C2H2 = C*CC.*C 8.48E+48 -10.84 27836 !10. atm, 600-2500 K, 10% err, 1.00 x N2 ! C2H3+C2H2 = C#CC*C+H 6.80E+19 -2.28 12317 !0.1 atm, 600-2500 K, 8% err, 1.00 x N2 C2H3+C2H2=C#CC*C+H 1.48E+27 -4.23 20550. !1.0 atm, 600-2500 K, 7% err, 1.00 x N2 ! C2H3+C2H2 = C#CC*C+H 6.76E+30 -5.1 28139 !10. atm, 600-2500 K, 8% err, 1.00 x N2 DUPLICATE ! C*CC*C. = C#CC*C+H 2.29E+65 -16.27 56533 !12/15 970.1 atm, 600-2500 K, 3% err, 1.00 x N2 C*CC*C.=C#CC*C+H 1.76E+64 -15.78 57171. !1.0 atm, 600-2500 K, 6% err, 1.00 x N2 ! C*CC*C. = C#CC*C+H 2.87E+63 -15.52 57069 !10. atm, 600-2500 K, 8% err, 1.00 x N2 DUPLICATE ! C*CC*C. = C#CC*C+H 1.07E+66 -16.55 63427 !12/15 970.1 atm, 600-2500 K, 3% err, 1.00 x N2 C*CC*C.=C#CC*C+H 6.59E+62 -15.64 64172. !1.0 atm, 600-2500 K, 21% err, 1.00 x N2 ! C*CC*C. = C#CC*C+H 2.79E+59 -14.91 62999 !10. atm, 600-2500 K, 29% err, 1.00 x N2 DUPLICATE ! C*CC*C. = C*CC.*C 8.79E+67 -17.11 58163 !12/15/97 0.1 atm, 600-2500 K, 7% err, 1.00 x N2 C*CC*C.=C*CC.*C 1.74E+63 -15.57 56623. !1.0 atm, 600-2500 K, 7% err, 1.00 x N2 ! C*CC*C. = C*CC.*C 5.16E+43 -10.16 40293 !10. atm, 600-2500 K, 30% err, 1.00 x N2 ! C*CC.*C = C#CC*C+H 1.58E+63 -15.05 72370 !12/15/97 0.1 atm, 600-2500 K, 14% err, 1.00 x N2 C*CC.*C=C#CC*C+H 1.67E+61 -14.10 76174. !1.0 atm, 600-2500 K, 9% err, 1.00 x N2 ! C*CC.*C = C#CC*C+H 3.63E+50 -10.75 74362 !10. atm, 600-2500 K, 17% err, 1.00 x N2 DUPLICATE ! C*CC.*C = C#CC*C+H 1.54E+55 -12.8 63991 !12/15/97 0.1 atm, 600-2500 K, 9% err, 1.00 x N2 C*CC.*C=C#CC*C+H 3.61E+48 -10.60 62576. !1.0 atm, 600-2500 K, 8% err, 1.00 x N2 ! C*CC.*C = C#CC*C+H 3.29E+38 -7.49 58787 !10. atm, 600-2500 K, 11% err, 1.00 x N2 DUPLICATE ! CCCC.*O = CCC. +CO 2.18E+08 -0.22 2986 !0.1 atm, 600-2500 K, 9% err, 1.00 x N2 CCCC.*O=CCC.+CO 4.28E+11 -0.83 5258. !1.0 atm, 600-2500 K, 10% err, 1.00 x N2 ! CCCC.*O = CCC. +CO 1.04E+16 -1.74 8933 !10. atm, 600-2500 K, 11% err, 1.00 x N2 ! CCC.C*O = CH3 +C*CCHO 2.01E+29 -5.86 27906 !0.1 atm, 750-2500 K, 17% err, 1.00 x N2 CCC.C*O=CH3+C*CCHO 2.85E+33 -6.64 33661. !1.0 atm, 750-2500 K, 14% err, 1.00 x N2 ! CCC.C*O = CH3 +C*CCHO 3.48E+33 -6.29 37222 !10. atm, 750-2500 K, 8% err, 1.00 x N2 ! CC.CC*O = HCO +C*CC 2.37E+20 -3.5 16916 !0.1 atm, 750-2500 K, 15% err, 1.00 x N2 CC.CC*O=HCO+C*CC 3.14E+25 -4.56 22986. !1.0 atm, 750-2500 K, 13% err, 1.00 x N2 ! CC.CC*O = HCO +C*CC 7.68E+27 -4.85 27882 !10. atm, 750-2500 K, 9% err, 1.00 x N2 ! C.CCC*O = C.CHO +C2H4 8.86E+18 -3.04 16666 !0.1 atm, 750-2500 K, 9% err, 1.00 x N2 C.CCC*O=C.CHO+C2H4 8.04E+22 -3.78 22169. !1.0 atm, 750-2500 K, 7% err, 1.00 x N2 ! C.CCC*O = C.CHO +C2H4 1.54E+22 -3.26 24674 !10. atm, 750-2500 K, 4% err, 1.00 x N2 ! *********************************C5********************************* ! C#CC.+C2H4 = C#CCCC. 4.58E+12 -1.44 2213 !4/14/98 1.00E-01 atm, 500-3000 K, 14% err, 1.00 x N2 C#CC.+C2H4=C#CCCC. 1.61E+16 -2.11 5556. !1.00E+00 atm, 500-3000 K, 13% err, 1.00 x N2 ! C#CC.+C2H4 = C#CCCC. 2.93E+19 -2.69 9433 !1.00E+01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C#CC.+C2H4 = C#CCC*C+H 4.88E+08 1.06 26211 !4/14/98 1.00E-01 atm, 300-3000 K, 6% err, 1.00 x N2 C#CC.+C2H4=C#CCC*C+H 8.45E+08 0.99 26439. !1.00E+00 atm, 300-3000 K, 5% err, 1.00 x N2 ! C#CC.+C2H4 = C#CCC*C+H 8.70E+09 0.72 27513 !1.00E+01 atm, 300-3000 K, 5% err, 1.00 x N2 ! C#CC.+C2H4 = C#CCC*C +H 1.43E+12 -0.24 25885 ! 76.00 300.-2500.CH4 ! C#CC.+C2H4 = C#CCC*C +H 3.93E+11 -0.05 26524 ! 760.00 300.-2500.CH4 ! C#CC.+C2H4 = C#CCC*C +H 6.87E+15 -1.18 31594 ! 7600.00 600.-2500.CH4 ! C#CC.+C2H4 = CYPENE1. 2.68E+03 0.38 -15073 ! 4/14/98 1.00E-01 atm, 1000-3000 K, 5% err, 1.00 x N2 C#CC.+C2H4=CYPENE1. 5.56E+11 -1.52 -5142. !1.00E+00 atm, 1000-3000 K, 7% err, 1.00 x N2 ! C#CC.+C2H4 = CYPENE1. 3.61E+19 -3.25 6485 !1.00E+01 atm, 1000-3000 K, 8% err, 1.00 x N2 ! C#CC.+C2H4 = CYPENE1. 6.76E+56 -13.92 27058 ! 76.00 600.-2500.CH4 ! C#CC.+C2H4 = CYPENE1. 2.44E+53 -12.54 29860 ! 760.00 600.-2500.CH4 ! C#CC.+C2H4 = CYPENE1. 9.56E+50 -11.39 36467 ! 7600.00 900.-2100.CH4 ! C#CCCC. = C#CCC*C+H 3.10E+08 0.21 31579 ! 4/14/98 1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 C#CCCC.=C#CCC*C+H 5.31E+09 0.14 31821. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! C#CCCC. = C#CCC*C+H 1.04E+12 -0.21 33164 !1.00E+01 atm, 500-3000 K, 11% err, 1.00 x N2 ! C#CCCC. = CYPENE1. 1.55E+50 -13.12 21770 !4/14/98 1.00E-01 atm, 750-3000 K, 13% err, 1.00 x N2 C#CCCC.=CYPENE1. 5.63E+48 -12.08 25832. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! C#CCCC. = CYPENE1. 4.17E+39 -8.95 24298 !1.00E+01 atm, 500-3000 K, 6% err, 1.00 x N2 ! CYPENE1. = C#CCC*C+H 3.55E+12 -0.87 46001 !4/14/98 1.00E-01 atm, 750-3000 K, 10% err, 1.00 x N2 CYPENE1.=C#CCC*C+H 2.06E+17 -1.88 49838. !1.00E+00 atm, 750-3000 K, 13% err, 1.00 x N2 ! CYPENE1. = C#CCC*C+H 3.55E+16 -1.37 49602 !1.00E+01 atm, 1000-3000 K, 4% err, 1.00 x N2 ! C2H3+C*CC = CH3+C*CC*C 6.11E+18 -2.33 6668 ! 3/10/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C2H3+C*CC=CH3+C*CC*C 1.93E+24 -3.81 12307. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! C2H3+C*CC = CH3+C*CC*C 5.00E+32 -6.05 22070 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! C2H3+C*CC = C*CC*C+CH3 5.48E+22 -3.11 13712 ! 76.00 600.-2500.CH4 ! C2H3+C*CC = C*CC*C+CH3 2.07E+25 -3.74 18519 ! 760.00 600.-2500.CH4 ! C2H3+C*CC = C*CC*C+CH3 3.42E+28 -4.48 26382 ! 7600.00 900.-2100.CH4 ! C2H3+C*CC = C*CC2*C+H 8.55E+12 -0.49 6890 ! 3/10/98 1.00E-01 atm, 900-2500 K, 1% err, 1.00 x N2 C2H3+C*CC=C*CC2*C+H 1.46E+18 -1.90 12232. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! C2H3+C*CC = C*CC2*C+H 4.32E+26 -4.15 21936 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! C2H3+C*CC = C*CC2*C+H 1.61E+17 -1.78 14710 ! 76.00 600.-2500.CH4 ! C2H3+C*CC = C*CC2*C+H 8.83E+20 -2.74 20040 ! 760.00 600.-2500.CH4 ! C2H3+C*CC = C*CC2*C+H 4.02E+25 -3.88 28707 ! 7600.00 900.-2100.CH4 ! C2H3+C*CC = C*CCC.C 4.10E+19 -3.51 -4194 ! 3/10/98 1.00E-01 atm, 900-2500 K, 3% err, 1.00 x N2 C2H3+C*CC=C*CCC.C 9.06E+28 -5.70 6250. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! C2H3+C*CC = C*CCC.C 3.91E+30 -5.77 11737 !1.00E+01 atm, 900-2500 K, 2% err, 1.00 x N2 ! C2H3+C*CC = C*CCC.C 2.70E+63 -15.35 31443 ! 76.00 900.-2100.CH4 ! C2H3+C*CC = C*CCC.C 9.15E+50 -11.47 27178 ! 760.00 900.-2100.CH4 ! C2H3+C*CC = C*CCC.C 3.71E+21 -2.99 8981 ! 7600.00 600.-2100.CH4 ! C2H3+C*CC = C*CC*CC+H 7.87E+16 -1.61 8112 ! 3/10/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C2H3+C*CC=C*CC*CC+H 2.49E+26 -4.15 18164. !1.00E+00 atm, 900-2500 K, 8% err, 1.00 x N2 ! C2H3+C*CC = C*CC*CC+H 3.21E+34 -6.27 28937 !1.00E+01 atm, 900-2500 K, 8% err, 1.00 x N2 ! C2H3+C*CC = C*CC*CC+H 5.75E+30 -5.29 22991 ! 76.00 600.-2500.CH4 ! C2H3+C*CC = C*CC*CC+H 2.33E+37 -6.97 33439 ! 760.00 900.-2100.CH4 ! C2H3+C*CC = C*CC*CC+H 2.26E+20 -2.12 26383 ! 7600.00 900.-2100.CH4 ! C2H3+C*CC = C*CCC*C+H 2.09E+12 -0.36 8925 ! 3/10/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C2H3+C*CC=C*CCC*C+H 2.75E+20 -2.54 17297. !1.00E+00 atm, 900-2500 K, 6% err, 1.00 x N2 ! C2H3+C*CC = C*CCC*C+H 6.38E+29 -5.01 28614 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! C2H3+C*CC = C*CCC*C+H 1.05E+27 -4.28 24564 ! 76.00 600.-2500.CH4 ! C2H3+C*CC = C*CCC*C+H 5.04E+34 -6.26 35398 ! 760.00 900.-2100.CH4 ! C2H3+C*CC = C*CCC*C+H 7.93E+19 -2.02 30083 ! 7600.00 900.-2100.CH4 ! C*CCC.C = C*CC*CC+H 1.57E+35 -7.47 34594 ! 3/10/98 1.00E-01 atm, 900-2500 K, 7% err, 1.00 x N2 C*CCC.C=C*CC*CC+H 4.70E+38 -8.03 41636. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! C*CCC.C = C*CC*CC+H 4.32E+33 -6.27 42160 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! C*CCC.C = C*CC*CC +H 1.20E+13 0 32000 ! EST KINF ! C*CCC.C = C*CCC*C+H 1.03E+23 -4.14 31700 ! 3/10/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C*CCC.C=C*CCC*C+H 5.79E+31 -6.16 41937. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! C*CCC.C = C*CCC*C+H 1.93E+32 -5.93 46641 !1.00E+01 atm, 900-2500 K, 2% err, 1.00 x N2 ! C2H3+C*CC = C*CCC2. 1.16E+10 -0.89 -9065 ! 3/10/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C2H3+C*CC=C*CCC2. 7.19E+17 -2.69 -1407. !1.00E+00 atm, 900-2500 K, 1% err, 1.00 x N2 ! C2H3+C*CC = C*CCC2. 4.37E+23 -3.91 6471 !1.00E+01 atm, 900-2500 K, 2% err, 1.00 x N2 ! use above instead of below: ! C*CCC2. = C2H3 +C*CC 8.39E+24 -4.6 37272 !0.1 atm, 600-2500 K, 11% err, 1.00 x N2 ! C*CCC2. = C2H3 +C*CC 8.73E+30 -5.95 42324 !1.0 atm, 600-2500 K, 12% err, 1.00 x N2 ! C*CCC2. = C2H3 +C*CC 5.96E+33 -6.38 46542 !10. atm, 600-2500 K, 7% err, 1.00 x N2 ! C*CCC2. = CH3+C*CC*C 4.67E+32 -7 27043 ! 3/10/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C*CCC2.=CH3+C*CC*C 2.16E+38 -8.18 35047. !1.00E+00 atm, 900-2500 K, 1% err, 1.00 x N2 ! C*CCC2. = CH3+C*CC*C 1.27E+37 -7.47 38323 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! use above instead of below: ! C*CCC2. = CH3 +C*CC*C 1.50E+39 -8.74 32108 !0.1 atm, 600-2500 K, 15% err, 1.00 x N2 ! C*CCC2. = CH3 +C*CC*C 2.82E+39 -8.44 35039 !1.0 atm, 600-2500 K, 7% err, 1.00 x N2 ! C*CCC2. = CH3 +C*CC*C 6.81E+33 -6.53 34301 !10. atm, 600-2500 K, 2% err, 1.00 x N2 ! C*CCC2. = C*CC2*C+H 8.96E+24 -4.65 26513 ! 3/10/98 1.00E-01 atm, 900-2500 K, 1% err, 1.00 x N2 C*CCC2.=C*CC2*C+H 3.94E+31 -6.10 35019. !1.00E+00 atm, 900-2500 K, 1% err, 1.00 x N2 ! C*CCC2. = C*CC2*C+H 4.07E+31 -5.73 39199 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! use above instead of below: ! C*CCC2. = H +C*CC2*C 6.78E+27 -5.3 33065 !0.1 atm, 600-2500 K, 15% err, 1.00 x N2 ! C*CCC2. = H +C*CC2*C 1.18E+32 -6.13 38067 !1.0 atm, 600-2500 K, 11% err, 1.00 x N2 ! C*CCC2. = H +C*CC2*C 7.89E+29 -5.16 39468 !10. atm, 600-2500 K, 2% err, 1.00 x N2 ! C*CC.+C2H4 = C*CCCC. 6.32E+05 0.43 -3947 ! 4/15/98 1.00E-01 atm, 750-3000 K, 4% err, 1.00 x N2 C*CC.+C2H4=C*CCCC. 6.99E+10 -0.64 741. !1.00E+00 atm, 750-3000 K, 3% err, 1.00 x N2 ! C*CC.+C2H4 = C*CCCC. 8.28E+19 -2.8 9692 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! C*CC.+C2H4 = C*CCCC. 3.30E+40 -9.34 16492 ! 100 torr 600.-2100.CH4 ! C*CC.+C2H4 = C*CCCC. 1.06E+39 -8.55 18149 ! 1.0 atm 600.-2500.CH4 ! C*CC.+C2H4 = C*CCCC. 5.80E+33 -6.7 17841 ! 10. atm 600.-2500.CH4 ! C*CC.+C2H4 = C*CCC*C+H 2.53E+10 0.55 28212 ! 4/15/98 1.00E-01 atm, 300-3000 K, 4% err, 1.00 x N2 C*CC.+C2H4=C*CCC*C+H 1.04E+11 0.38 28740. !1.00E+00 atm, 300-3000 K, 3% err, 1.00 x N2 ! C*CC.+C2H4 = C*CCC*C+H 2.19E+12 0.03 30273 !1.00E+01 atm, 300-3000 K, 3% err, 1.00 x N2 ! C*CC.+C2H4 = C*CCC*C +H 4.54E+14 -0.78 28914 ! 100 torr 300.-2500.CH4 ! C*CC.+C2H4 = C*CCC*C +H 6.02E+14 -0.79 29893 ! 1.0 atm 300.-2500.CH4 ! C*CC.+C2H4 = C*CCC*C +H 3.15E+17 -1.48 34296 ! 10. atm 600.-2500.CH4 ! C*CC.+C2H4 = CYC5H9. 7.46E-06 2.35 -22347 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 2% err, 1.00 x N2 C*CC.+C2H4=CYC5H9. 4.76E+00 1.09 -16342. !1.00E+00 atm, 1000-3000 K, 2% err, 1.00 x N2 ! C*CC.+C2H4 = CYC5H9. 2.96E+07 -0.41 -7685 !1.00E+01 atm, 1000-3000 K, 5% err, 1.00 x N2 ! C*CC.+C2H4 = CYC5H9. 1.20E+59 -14.65 30527 ! 100 torr 600.-2500.CH4 ! C*CC.+C2H4 = CYC5H9. 5.85E+55 -13.32 33501 ! 1.0 atm 600.-2500.CH4 ! C*CC.+C2H4 = CYC5H9. 2.98E+52 -11.9 40326 ! 10. atm 900.-2100.CH4 ! C*CC.+C2H4 = CYC5H8+H 1.70E+07 0.77 7996 ! 4/15/98 1.00E-01 atm, 750-3000 K, 2% err, 1.00 x N2 C*CC.+C2H4=CYC5H8+H 4.44E+11 -0.42 12438. !1.00E+00 atm, 750-3000 K, 7% err, 1.00 x N2 ! C*CC.+C2H4 = CYC5H8+H 1.17E+11 -0.24 13061 !1.00E+01 atm, 1000-3000 K, 3% err, 1.00 x N2 ! C*CC.+C2H4 = CYC5H8 +H 1.17E+28 -5.12 25799 ! 100 torr 600.-2500.CH4 ! C*CC.+C2H4 = CYC5H8 +H 6.28E+31 -6.03 32819 ! 1.0 atm 600.-2500.CH4 ! C*CC.+C2H4 = CYC5H8 +H 1.72E+36 -7.04 44733 ! 10. atm 900.-2100.CH4 C*CC.C2=H+C*CC2*C 5.69E+13 0.32 47850. ! KINF C.*CCC2=CC.C+C2H2 2.32E+20 -2.13 31210. ! KINF C*C.CC2=CH3+C*C*CC 2.06E+18 -1.48 31970. ! KINF CC*CC2.=H+C*CC2*C 4.41E+13 -0.01 47660. ! KINF CC*CC2.=CH3+C*C*CC 1.13E+20 -1.88 57660. ! KINF C2C*C.C=CH3+CC#CC 2.40E+17 -1.35 32090. ! KINF C*CC2.*C=C2H3+C*C*C 7.95E+22 -2.66 72820. ! KINF C*C.C2*C=CH3+C*C*C*C 4.88E+19 -1.90 56710. ! KINF C.*CC2*C=C*C.C+C2H2 3.13E+21 -2.40 46810. ! KINF C*CC2*C.=CH3+C#CC*C 1.29E+19 -1.61 33980. ! KINF C*CC2*C.=C2H3+C#CC 5.54E+21 -2.37 47040. ! KINF ! C*CCCC. = C*CCC*C+H 2.57E+09 -0.12 31810 ! 4/15/98 1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 C*CCCC.=C*CCC*C+H 1.04E+11 -0.29 32367. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! C*CCCC. = C*CCC*C+H 2.33E+14 -0.93 34736 !1.00E+01 atm, 500-3000 K, 11% err, 1.00 x N2 ! C*CCCC. = C*CCC*C+H 9.94E+30 -6.15 40856 ! 100 torr 300.-2500.CH4 ! C*CCCC. = C*CCC*C+H 8.70E+31 -6.14 41601 ! 1.0 atm 300.-2500.CH4 ! C*CCCC. = C*CCC*C+H 1.70E+29 -5.03 41539 ! 10. atm 300.-2500.CH4 ! C*CCCC. = CYC5H9. 1.43E+21 -5.83 -7990 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 9% err, 1.00 x N2 C*CCCC.=CYC5H9. 7.03E+23 -5.88 -907. !1.00E+00 atm, 1000-3000 K, 4% err, 1.00 x N2 ! C*CCCC. = CYC5H9. 4.10E+27 -6.23 7857 !1.00E+01 atm, 1000-3000 K, 3% err, 1.00 x N2 ! C*CCCC. = CYC5H9. 2.50E+44 -10.46 25535 ! 100 torr 600.-2100.CH4 ! C*CCCC. = CYC5H9. 7.88E+40 -9.1 26043 ! 1.0 atm 600.-2500.CH4 ! C*CCCC. = CYC5H9. 3.43E+34 -6.95 25038 ! 10. atm 600.-2500.CH4 ! C*CCCC. = CYC5H8+H 4.65E+06 -0.11 6221 ! 4/15/98 1.00E-01 atm, 750-3000 K, 6% err, 1.00 x N2 C*CCCC.=CYC5H8+H 4.18E+15 -2.22 14952. !1.00E+00 atm, 750-3000 K, 9% err, 1.00 x N2 ! C*CCCC. = CYC5H8+H 3.21E+26 -4.83 27089 !1.00E+01 atm, 750-3000 K, 14% err, 1.00 x N2 CH3+C*CC*C=C*CC.CC 4.20E+11 0.00 7350. ! KINF (to handle reverse beta-scission) ! CYC5H9. = C*CCC*C+H 5.74E+10 -0.47 42026 ! 4/15/98 1.00E-01 atm, 750-3000 K, 10% err, 1.00 x N2 CYC5H9.=C*CCC*C+H 4.83E+12 -0.72 42978. !1.00E+00 atm, 750-3000 K, 10% err, 1.00 x N2 ! CYC5H9. = C*CCC*C+H 2.96E+18 -2 48113 !1.00E+01 atm, 750-3000 K, 14% err, 1.00 x N2 ! CYC5H9. = CYC5H8+H 1.52E+05 0.51 7543 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 3% err, 1.00 x N2 CYC5H9.=CYC5H8+H 3.99E+10 -0.66 12696. !1.00E+00 atm, 1000-3000 K, 2% err, 1.00 x N2 ! CYC5H9. = CYC5H8+H 1.06E+19 -2.61 21706 !1.00E+01 atm, 1000-3000 K, 5% err, 1.00 x N2 ! CYC5H9. = CYC5H8+H 6.84E+50 -11.67 48296 ! 100 torr 600.-2500.CH4 ! CYC5H9. = CYC5H8+H 2.02E+45 -9.79 47492 ! 1.0 atm 600.-2500.CH4 ! CYC5H9. = CYC5H8+H 2.59E+29 -4.97 40587 ! 10. atm 600.-2100.CH4 ! CYPENE3. = C*CC.C*C 4.58E+22 -4.24 10058 ! 20. 900.-2500.CH4 CYPENE3.=C*CC.C*C 1.11E+34 -6.85 20866. ! 760. 900.-2500.CH4 ! CYPENE3. = C*CC.C*C 8.51E+38 -7.81 28026 ! 7600. 600.-2500.CH4 ! CYPENE3. = CY13PD+H 1.42E+24 -4.59 50329 ! 20. 300.-2500.CH4 CYPENE3.=CY13PD+H 1.00E+26 -4.66 50658. ! 760. 300.-2500.CH4 ! CYPENE3. = CY13PD+H 7.06E+26 -4.59 51471 ! 7600. 300.-2500.CH4 ! CCCCC. <=> CCC. + C2H4 2.09E+10 -1.25 9268. !1.00E-03 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 3.85E+17 -2.93 15729. !1.00E-02 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 3.73E+25 -4.79 23641. !1.00E-01 atm, 750-2500 K, 8% err, 1.00 x N2 CCCCC.<=>CCC.+C2H4 4.24E+31 -6.09 31113. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 4.07E+32 -6.18 33526. !3.00E+00 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 5.18E+31 -5.74 34754. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 1.88E+29 -4.92 34545. !3.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCC. <=> CCC. + C2H4 1.83E+27 -4.28 33919. !6.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 2.98E+09 -0.53 31189. !1.00E-03 atm, 600-2500 K, 15% err, 1.00 x N2 (1,2 shift) ! CCCCC. <=> CCCC.C 5.03E+10 -0.59 31387. !1.00E-02 atm, 600-2500 K, 15% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 2.51E+13 -1.06 32888. !1.00E-01 atm, 600-2500 K, 13% err, 1.00 x N2 CCCCC.<=>CCCC.C 2.35E+19 -2.41 37711. !1.00E+00 atm, 600-2500 K, 8% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 3.38E+21 -2.85 40059. !3.00E+00 atm, 600-2500 K, 7% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 2.72E+21 -2.66 41195. !1.00E+01 atm, 600-2500 K, 7% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 1.81E+19 -1.92 40786. !3.00E+01 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 3.00E+17 -1.37 40131. !6.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 DUPLICATE ! CCCCC. <=> CCC.CC 4.80E+08 -0.57 29018. !1.00E-03 atm, 600-2500 K, 14% err, 1.00 x N2 (1,3 shift) ! CCCCC. <=> CCC.CC 9.24E+09 -0.65 29265. !1.00E-02 atm, 600-2500 K, 14% err, 1.00 x N2 ! CCCCC. <=> CCC.CC 9.29E+12 -1.20 31037. !1.00E-01 atm, 600-2500 K, 12% err, 1.00 x N2 CCCCC.<=>CCC.CC 1.37E+19 -2.60 36128. !1.00E+00 atm, 600-2500 K, 8% err, 1.00 x N2 ! CCCCC. <=> CCC.CC 1.21E+21 -2.98 38385. !3.00E+00 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCC.CC 4.86E+20 -2.70 39349. !1.00E+01 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCC.CC 2.16E+18 -1.92 38824. !3.00E+01 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCC.CC 3.24E+16 -1.35 38135. !6.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 2.05E+10 -1.33 5612. !1.00E-03 atm, 600-2500 K, 8% err, 1.00 x N2 (1,4 shift) ! CCCCC. <=> CCCC.C 1.02E+17 -2.88 10917. !1.00E-02 atm, 600-2500 K, 8% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 1.08E+24 -4.49 17274. !1.00E-01 atm, 600-2500 K, 8% err, 1.00 x N2 CCCCC.<=>CCCC.C 2.52E+26 -4.78 21416. !1.00E+00 atm, 600-2500 K, 4% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 3.57E+24 -4.10 21556. !3.00E+00 atm, 600-2500 K, 5% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 6.45E+20 -2.90 20444. !1.00E+01 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 9.77E+16 -1.73 18883. !3.00E+01 atm, 600-2500 K, 6% err, 1.00 x N2 ! CCCCC. <=> CCCC.C 8.33E+14 -1.11 17948. !6.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 DUPLICATE ! CCCC.C = C2H5 +C*CC 6.92E+24 -4.6 22854 !0.1 atm, 750-2500 K, 10% err, 1.00 x N2 CCCC.C=C2H5+C*CC 9.41E+30 -5.92 30396. !1.0 atm, 750-2500 K, 7% err, 1.00 x N2 ! CCCC.C = C2H5 +C*CC 1.03E+31 -5.56 34056 !10. atm, 750-2500 K, 2% err, 1.00 x N2 ! CCC.CC = CH3 +C*CCC 6.92E+24 -4.6 22854 !0.1 atm, 750-2500 K, 10% err, 1.00 x N2 CCC.CC=CH3+C*CCC 9.41E+30 -5.92 30396. !1.0 atm, 750-2500 K, 7% err, 1.00 x N2 ! CCC.CC = CH3 +C*CCC 1.03E+31 -5.56 34056 !10. atm, 750-2500 K, 2% err, 1.00 x N2 ! C2CC.C = CH3 +CC*CC 1.15E+28 -5.46 26153 !0.1 atm, 750-2500 K, 9% ERR, 1.00 X N2 C2CC.C=CH3+CC*CC 4.80E+33 -6.63 33455. !1.0 atm, 750-2500 K, 6% ERR, 1.00 X N2 ! C2CC.C = CH3 +CC*CC 2.78E+32 -5.91 36263 !10. atm, 750-2500 K, 2% ERR, 1.00 X N2 ! *********************************C6********************************* ! C2H+C#CC#C = C6H2+H 3.00E+13 0 0 !SAME AS Baulch '92 FOR C2H+C2H2 ! commented out above rxn--not treated in more detail below C#CC#C.+C2H2=C6H2+H 3.00E+13 0.00 0. !SAME AS Baulch '92 FOR C2H+C2H2 ! C2H3+C*CC*C = C*CCC.C*C 1.11E+45 -10.23 17752 ! 2/4/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C2H3+C*CC*C=C*CCC.C*C 2.22E+45 -9.95 20843. !1.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! C2H3+C*CC*C = C*CCC.C*C 6.20E+36 -7.25 18085 !1.00E+01 atm, 900-2500 K, 5% err, 1.00 x N2 ! C2H3+C*CC*C = C*CC*CC*C+H 4.46E+20 -2.5 16090 ! 2/4/98 1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 C2H3+C*CC*C=C*CC*CC*C+H 1.22E+24 -3.38 21080. !1.00E+00 atm, 900-2500 K, 2% err, 1.00 x N2 ! C2H3+C*CC*C = C*CC*CC*C+H 7.99E+22 -2.96 24514 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! C2H3+C*CC*C = CYC6H9 3.15E+34 -7.81 9123 ! 2/4/98 1.00E-01 atm, 900-2500 K, 5% err, 1.00 x N2 C2H3+C*CC*C=CYC6H9 4.75E+33 -7.23 11435. !1.00E+00 atm, 900-2500 K, 7% err, 1.00 x N2 ! C2H3+C*CC*C = CYC6H9 1.20E+24 -4.25 7773 !1.00E+01 atm, 900-2500 K, 8% err, 1.00 x N2 ! C2H3+C*CC*C = CHD14+H 1.78E+26 -4.52 10504 ! 2/4/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C2H3+C*CC*C=CHD14+H 7.96E+28 -5.17 15557. !1.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! C2H3+C*CC*C = CHD14+H 3.29E+24 -3.86 16841 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! C2H3+C*CC*C = CHD13+H 7.07E+26 -4.64 10794 ! 2/4/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C2H3+C*CC*C=CHD13+H 2.52E+29 -5.26 15798. !1.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! C2H3+C*CC*C = CHD13+H 6.75E+24 -3.9 16943 !1.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! C*CCC.C*C = CYC6H9 2.10E+39 -9.68 16250 ! 2/4/98 1.00E-01 atm, 900-2500 K, 19% err, 1.00 x N2 C*CCC.C*C=CYC6H9 6.61E+25 -5.46 8023. !1.00E+00 atm, 900-2500 K, 16% err, 1.00 x N2 ! C*CCC.C*C = CYC6H9 2.54E+17 -2.71 3213 !1.00E+01 atm, 900-2500 K, 10% err, 1.00 x N2 ! C*CCC.C*C = C*CC*CC*C+H 7.70E+53 -12.18 62797 ! 2/4/981.00E-01 atm, 900-2500 K, 3% err, 1.00 x N2 C*CCC.C*C=C*CC*CC*C+H 3.98E+51 -11.18 64534. !1.00E+00 atm, 900-2500 K, 5% err, 1.00 x N2 ! C*CCC.C*C = C*CC*CC*C+H 1.22E+40 -7.69 59453 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! rxns below not at this point perhaps somewhere else in previous mechanisms???) ! C*CCC.C*C = CHD14+H 2.32E+55 -13.07 49007 ! 2/4/981.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C*CCC.C*C=CHD14+H 3.08E+46 -10.27 46267. !1.00E+00 atm, 900-2500 K, 7% err, 1.00 x N2 ! C*CCC.C*C = CHD14+H 2.06E+31 -5.82 37948 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! C*CCC.C*C = CHD13+H 3.87E+55 -13.09 48748 ! 2/4/98 1.00E-01 atm, 900-2500 K, 4% err, 1.00 x N2 C*CCC.C*C=CHD13+H 2.46E+46 -10.20 45763. !1.00E+00 atm, 900-2500 K, 7% err, 1.00 x N2 ! C*CCC.C*C = CHD13+H 1.33E+31 -5.72 37339 !1.00E+01 atm, 900-2500 K, 7% err, 1.00 x N2 ! CYC6H9 = C*CC*CC*C+H 2.27E+50 -11.11 66741 ! 2/4/98 1.00E-01 atm, 900-2500 K, 8% err, 1.00 x N2 CYC6H9=C*CC*CC*C+H 6.96E+46 -9.77 67588. !1.00E+00 atm, 900-2500 K, 10% err, 1.00 x N2 ! CYC6H9 = C*CC*CC*C+H 3.13E+34 -6.06 61732 !1.00E+01 atm, 900-2500 K, 11% err, 1.00 x N2 ! now back to earlier sequence ! CYC6H9 = CHD13+H 1.57E+50 -11.49 50624 ! 2/4/981.00E-01 atm, 900-2500 K, 9% err, 1.00 x N2 CYC6H9=CHD13+H 1.49E+39 -8.11 46122. !1.00E+00 atm, 900-2500 K, 11% err, 1.00 x N2 ! CYC6H9 = CHD13+H 8.43E+22 -3.38 36412 !1.00E+01 atm, 900-2500 K, 10% err, 1.00 x N2 ! CYC6H9 = CHD14+H 1.05E+50 -11.49 50971 ! 2/4/98 1.00E-01 atm, 900-2500 K, 9% err, 1.00 x N2 CYC6H9=CHD14+H 2.14E+39 -8.19 46733. !1.00E+00 atm, 900-2500 K, 11% err, 1.00 x N2 ! CYC6H9 = CHD14+H 1.42E+23 -3.48 37134 !1.00E+01 atm, 900-2500 K, 10% err, 1.00 x N2 ! C#CC*C.+C2H2 = C#CC*CV. 4.79E+53 -12.31 34342 ! 4/17/98 1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 C#CC*C.+C2H2=C#CC*CV. 5.50E+59 -13.58 43165. !1.00E+00 atm, 1000-3000 K, 8% err, 1.00 x N2 ! C#CC*C.+C2H2 = C#CC*CV. 2.42E+48 -10.2 34985 !1.00E+01 atm, 1000-3000 K, 7% err, 1.00 x N2 ! C#CC*C.+C2H2 = C#CC*CV. 3.15E+66 -16.11 38060 ! 100 torr 900.-2100.CH4 ! C#CC*C.+C2H2 = C#CC*CV. 5.74E+51 -11.72 29025 ! 1.0 atm 900.-2100.CH4 ! C#CC*C.+C2H2 = C#CC*CV. 1.15E+27 -4.61 11145 ! 10. atm 600.-2100.CH4 ! C#CC*C.+C2H2 = C#CC*CC#C+H 1.31E+25 -3.55 19890 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 10% err, 1.00 x N2 C#CC*C.+C2H2=C#CC*CC#C+H 1.05E+34 -5.88 30779. !1.00E+00 atm, 750-3000 K, 11% err, 1.00 x N2 ! C#CC*C.+C2H2 = C#CC*CC#C+H 9.53E+24 -3.38 25263 !1.00E+01 atm, 750-3000 K, 15% err, 1.00 x N2 ! C#CC*C.+C2H2 = C#CC*CC#C+H 3.09E+33 -6.32 29300 ! 100 torr 600.-2500.CH4 ! C#CC*C.+C2H2 = C#CC*CC#C+H 2.65E+40 -8.16 37606 ! 1.0 atm 900.-2100.CH4 ! C#CC*C.+C2H2 = C#CC*CC#C+H 4.15E+30 -5.34 33696 ! 10. atm 900.-2100.CH4 ! C#CC*C.+C2H2 = CYC6H5. 8.65E+62 -15.59 23255 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 27% err, 1.00 x N2 C#CC*C.+C2H2=CYC6H5. 1.24E+65 -15.80 29641. !1.00E+00 atm, 1000-3000 K, 24% err, 1.00 x N2 ! C#CC*C.+C2H2 = CYC6H5. 1.34E+61 -14.4 30782 !1.00E+01 atm, 1000-3000 K, 21% err, 1.00 x N2 ! C#CC*C.+C2H2 = CYC6H5. 3.34E+74 -18.3 39339 ! 100 torr 900.-2100.CH4 ! C#CC*C.+C2H2 = CYC6H5. 1.56E+65 -15.44 35869 ! 1.0 atm 900.-2100.CH4 ! C#CC*C.+C2H2 = CYC6H5. 1.82E+53 -11.83 31545 ! 10. atm 900.-2100.CH4 ! C#CC*C.+C2H2 = BENZYNE+H 1.21E+39 -8.17 20763 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 17% err, 1.00 x N2 C#CC*C.+C2H2=BENZYNE+H 5.00E+47 -10.40 32695. !1.00E+00 atm, 1000-3000 K, 18% err, 1.00 x N2 ! C#CC*C.+C2H2 = BENZYNE+H 2.42E+49 -10.74 39600 !1.00E+01 atm, 750-3000 K, 15% err, 1.00 x N2 ! C#CC*CV. = C#CC*CC#C+H 6.28E+74 -17.61 86361 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 9% err, 1.00 x N2 C#CC*CV.=C#CC*CC#C+H 5.36E+69 -15.89 85093. !1.00E+00 atm, 1000-3000 K, 6% err, 1.00 x N2 ! C#CC*CV. = C#CC*CC#C+H 6.67E+49 -10.25 68317 !1.00E+01 atm, 1000-3000 K, 16% err, 1.00 x N2 ! C#CC*CV. = C#CC*CC#C+H 6.06E+29 -6.01 48101 ! 100 torr 300.-2500.CH4 ! C#CC*CV. = C#CC*CC#C+H 7.72E+30 -6.06 48567 ! 1.0 atm 300.-2500.CH4 ! C#CC*CV. = C#CC*CC#C+H 4.92E+34 -6.8 52115 ! 10. atm 600.-2500.CH4 ! C#CC*CV. = CYC6H5. 9.70E+63 -15.86 40684 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 12% err, 1.00 x N2 C#CC*CV.=CYC6H5. 1.13E+59 -14.13 37738. !1.00E+00 atm, 1000-3000 K, 11% err, 1.00 x N2 ! C#CC*CV. = CYC6H5. 4.51E+55 -12.82 36835 !1.00E+01 atm, 1000-3000 K, 8% err, 1.00 x N2 ! C#CC*CV. = CYC6H5. 3.51E+32 -6.89 16748 ! 100 torr 600.-2500.CH4 ! C#CC*CV. = CYC6H5. 1.95E+33 -6.78 18998 ! 1.0 atm 300.-2500.CH4 ! C#CC*CV. = CYC6H5. 3.64E+32 -6.21 21466 ! 10. atm 600.-2500.CH4 ! C#CC*CV. = BENZYNE+H 6.83E+89 -22.33 87736 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 6% err, 1.00 x N2 C#CC*CV.=BENZYNE+H 8.11E+83 -20.40 87157. !1.00E+00 atm, 1000-3000 K, 8% err, 1.00 x N2 ! C#CC*CV. = BENZYNE+H 1.46E+74 -17.46 83077 !1.00E+01 atm, 1000-3000 K, 10% err, 1.00 x N2 ! CYC6H5. = C#CC*CC#C+H 2.45E+80 -18.61 135963 ! 4/17/98 1.00E-01 atm, 750-3000 K, 14% err, 1.00 x N2 CYC6H5.=C#CC*CC#C+H 7.83E+80 -18.43 141053. !1.00E+00 atm, 1000-3000 K, 11% err, 1.00 x N2 ! CYC6H5. = C#CC*CC#C+H 5.28E+72 -15.95 137847 !1.00E+01 atm, 1000-3000 K, 9% err, 1.00 x N2 ! CYC6H5. = BENZYNE+H 4.37E+81 -19.48 123852 ! 4/17/98 1.00E-01 atm, 1000-3000 K, 5% err, 1.00 x N2 CYC6H5.=BENZYNE+H 3.10E+73 -17.07 119666. !1.00E+00 atm, 1000-3000 K, 6% err, 1.00 x N2 ! CYC6H5. = BENZYNE+H 7.49E+63 -14.29 113717 !1.00E+01 atm, 1000-3000 K, 6% err, 1.00 x N2 ! C*CC*C.+C2H2 = C*CC*CV. 2.11E+12 -1.01 9681 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 10% err, 1.00 x N2 C*CC*C.+C2H2=C*CC*CV. 1.78E+07 0.63 3903. !1.00E+00 atm, 750-3000 K, 15% err, 1.00 x N2 ! C*CC*C.+C2H2 = C*CC*CV. 1.93E+08 0.62 3916 !1.00E+01 atm, 750-3000 K, 15% err, 1.00 x N2 ! C*CC*C.+C2H2 = C*CC*CV. 1.26E+12 -1.2 2388 ! 100 torr 300.-2500.CH4 ! C*CC*C.+C2H2 = C*CC*CV. 9.51E+12 -1.19 2440 ! 1.0 atm 300.-2500.CH4 ! C*CC*C.+C2H2 = C*CC*CV. 1.06E+14 -1.21 2804 ! 10. atm 300.-2500.CH4 ! C*CC*C.+C2H2 = C#CC*CC*C+H 3.01E+08 1.2 19873 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 12% err, 1.00 x N2 C*CC*C.+C2H2=C#CC*CC*C+H 2.92E+08 1.21 19859. !1.00E+00 atm, 1000-3000 K, 12% err, 1.00 x N2 ! C*CC*C.+C2H2 = C#CC*CC*C+H 2.13E+08 1.24 19725 !1.00E+01 atm, 1000-3000 K, 12% err, 1.00 x N2 ! C*CC*C.+C2H2 = C#CC*CC*C+H 3.77E-13 6.79 7629 ! 100 torr 600.-2100.CH4 ! C*CC*C.+C2H2 = C#CC*CC*C+H 3.40E-13 6.8 7662 ! 1.0 atm 600.-2100.CH4 ! C*CC*C.+C2H2 = C#CC*CC*C+H 3.69E-14 7.08 7395 ! 10. atm 600.-2100.CH4 ! C*CC*C.+C2H2 = CYC6H7 1.29E+14 -1.7 5938 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 14% err, 1.00 x N2 C*CC*C.+C2H2=CYC6H7 1.33E+15 -1.70 5954. !1.00E+00 atm, 1000-3000 K, 14% err, 1.00 x N2 ! C*CC*C.+C2H2 = CYC6H7 1.77E+16 -1.74 6106 !1.00E+01 atm, 1000-3000 K, 14% err, 1.00 x N2 ! C*CC*C.+C2H2 = CYC6H7 9.02E+24 -4.91 5758 ! 100 torr 300.-2500.CH4 ! C*CC*C.+C2H2 = CYC6H7 1.96E+26 -5.02 6576 ! 1.0 atm 300.-2500.CH4 ! C*CC*C.+C2H2 = CYC6H7 5.54E+30 -5.93 11229 ! 10. atm 600.-2500.CH4 ! C*CC*C.+C2H2 = BENZENE+H 9.03E+17 -1.67 7717 ! 4/15/98 1.00E-01 atm, 500-3000 K, 13% err, 1.00 x N2 C*CC*C.+C2H2=BENZENE+H 1.19E+16 -1.15 6492. !1.00E+00 atm, 300-3000 K, 15% err, 1.00 x N2 ! C*CC*C.+C2H2 = BENZENE+H 4.61E+17 -1.58 7906 !1.00E+01 atm, 300-3000 K, 13% err, 1.00 x N2 ! C*CC*C.+C2H2 = BENZENE+H 9.84E+12 -0.46 3694 ! 100 torr 300.-2500.CH4 ! C*CC*C.+C2H2 = BENZENE+H 3.75E+13 -0.6 4556 ! 1.0 atm 300.-2500.CH4 ! C*CC*C.+C2H2 = BENZENE+H 5.19E+17 -1.71 9556 ! 10. atm 600.-2500.CH4 ! C*CC*CV. = C#CC*CC*C+H 3.62E+07 0.51 35681 ! 4/15/98 1.00E-01 atm, 750-3000 K, 14% err, 1.00 x N2 C*CC*CV.=C#CC*CC*C+H 3.68E+08 0.51 35686. !1.00E+00 atm, 750-3000 K, 14% err, 1.00 x N2 ! C*CC*CV. = C#CC*CC*C+H 4.36E+09 0.49 35731 !1.00E+01 atm, 750-3000 K, 14% err, 1.00 x N2 ! C*CC*CV. = C#CC*CC*C+H 1.83E+22 -3.81 45806 ! 100 torr 300.-2500.CH4 ! C*CC*CV. = C#CC*CC*C+H 1.51E+23 -3.81 45860 ! 1.0 atm 300.-2500.CH4 ! C*CC*CV. = C#CC*CC*C+H 2.08E+24 -3.85 46227 ! 10. atm 300.-2500.CH4 ! C*CC*CV. = CYC6H7 6.89E+09 -1.68 -1390 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 12% err, 1.00 x N2 C*CC*CV.=CYC6H7 3.00E+12 -1.85 -633. !1.00E+00 atm, 1000-3000 K, 12% err, 1.00 x N2 ! C*CC*CV. = CYC6H7 3.24E+13 -1.58 -678 !1.00E+01 atm, 750-3000 K, 11% err, 1.00 x N2 ! C*CC*CV. = CYC6H7 5.55E+20 -3.55 6449 ! 100 torr 600.-2500.CH4 ! C*CC*CV. = CYC6H7 1.54E+23 -3.98 7953 ! 1.0 atm 600.-2500.CH4 ! C*CC*CV. = CYC6H7 2.26E+30 -5.65 13853 ! 10. atm 300.-2500.CH4 ! C*CC*CV. = BENZENE+H 1.58E+09 -0.41 1097 ! 4/15/98 1.00E-01 atm, 500-3000 K, 14% err, 1.00 x N2 C*CC*CV.=BENZENE+H 4.93E+13 -1.36 4213. !1.00E+00 atm, 500-3000 K, 9% err, 1.00 x N2 ! C*CC*CV. = BENZENE+H 4.53E+22 -3.52 11793 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 ! CYC6H7 = C#CC*CC*C+H 4.53E+24 -3.48 95795 ! 4/15/98 1.00E-01 atm, 1000-3000 K, 17% err, 1.00 x N2 CYC6H7=C#CC*CC*C+H 4.78E+25 -3.49 95823. !1.00E+00 atm, 1000-3000 K, 17% err, 1.00 x N2 ! CYC6H7 = C#CC*CC*C+H 7.85E+26 -3.55 96091 !1.00E+01 atm, 1000-3000 K, 17% err, 1.00 x N2 ! CYC6H7 = BENZENE+H 1.52E+18 -2.82 14992 ! 4/15/98 1.00E-01 atm, 750-3000 K, 10% err, 1.00 x N2 CYC6H7=BENZENE+H 4.92E+24 -4.26 22281. !1.00E+00 atm, 750-3000 K, 10% err, 1.00 x N2 ! CYC6H7 = BENZENE+H 1.48E+26 -4.29 26974 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! CYC6H7 = BENZENE+H 1.88E+53 -12.23 42744 ! 100 torr 600.-2500.CH4 ! CYC6H7 = BENZENE+H 3.78E+55 -12.48 48783 ! 1.0 atm 900.-2100.CH4 ! CYC6H7 = BENZENE+H 7.55E+39 -7.75 41644 ! 10. atm 900.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CCC. 1.41E+37 -7.85 15436 ! 4/17/98 1.00E-01 atm, 500-3000 K, 15% err, 1.00 x N2 C*CC*C.+C2H4=C*CC*CCC. 2.11E+43 -9.20 22765. !1.00E+00 atm, 750-3000 K, 3% err, 1.00 x N2 ! C*CC*C.+C2H4 = C*CC*CCC. 1.29E+31 -5.56 15559 !1.00E+01 atm, 750-3000 K, 8% err, 1.00 x N2 ! C*CC*C.+C2H4 = C*CC*CCC. 1.14E+65 -15.73 37029 ! 100 torr 900.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CCC. 8.45E+43 -9.55 23339 ! 1.0 atm 900.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CCC. 3.76E+19 -2.54 6071 ! 10. atm 600.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CC*C+H 2.95E+24 -3.46 19726 ! 4/17/98 1.00E-01 atm, 500-3000 K, 9% err, 1.00 x N2 C*CC*C.+C2H4=C*CC*CC*C+H 6.82E+21 -2.68 19845. !1.00E+00 atm, 500-3000 K, 10% err, 1.00 x N2 ! C*CC*C.+C2H4 = C*CC*CC*C+H 2.28E+19 -1.95 21403 !1.00E+01 atm, 750-3000 K, 2% err, 1.00 x N2 ! C*CC*C.+C2H4 = C*CC*CC*C+H 1.18E+44 -9.11 37404 ! 100 torr 900.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CC*C+H 5.88E+39 -7.79 38077 ! 1.0 atm 900.-2100.CH4 ! C*CC*C.+C2H4 = C*CC*CC*C+H 1.25E+18 -1.71 25219 ! 10. atm 900.-2100.CH4 ! C*CC*C.+C2H4 = CYC6H9A 5.50E+34 -7.9 4525 ! 4/17/98 1.00E-01 atm, 750-3000 K, 13% err, 1.00 x N2 C*CC*C.+C2H4=CYC6H9A 1.20E+35 -7.65 7787. !1.00E+00 atm, 750-3000 K, 14% err, 1.00 x N2 ! C*CC*C.+C2H4 = CYC6H9A 3.16E+19 -3.11 -1889 !1.00E+01 atm, 1000-3000 K, 7% err, 1.00 x N2 ! C*CC*C.+C2H4 = CYC6H9A 2.46E+74 -18.44 37978 ! 100 torr 900.-1800.CH4 ! C*CC*C.+C2H4 = CYC6H9A 1.34E+65 -15.56 35076 ! 1.0 atm 900.-2100.CH4 ! C*CC*C.+C2H4 = CYC6H9A 1.13E+48 -10.49 27961 ! 10. atm 900.-2100.CH4 ! C*CC*C.+C2H4 = CHD13+H 5.33E+30 -5.59 14563 ! 4/17 98 1.00E-01 atm, 750-3000 K, 15% err, 1.00 x N2 C*CC*C.+C2H4=CHD13+H 3.27E+34 -6.56 20708. !1.00E+00 atm, 500-3000 K, 13% err, 1.00 x N2 ! C*CC*C.+C2H4 = CHD13+H 4.67E+29 -5.15 21652 !1.00E+01 atm, 500-3000 K, 11% err, 1.00 x N2 ! C*CC*C.+C2H4 = CHD13+H 3.78E+56 -12.79 40586 ! 100 torr 900.-2100.CH4 ! C*CC*C.+C2H4 = CHD13+H 1.54E+52 -11.41 42840 ! 1.0 atm 900.-2100.CH4 ! C*CC*C.+C2H4 = CHD13+H 3.05E+36 -6.88 38479 ! 10. atm 900.-2100.CH4 ! C*CC*CCC. = C*CC*CC*C+H 2.53E+50 -11.26 55963 ! 4/17/98 1.00E-01 atm, 750-3000 K, 6% err, 1.00 x N2 C*CC*CCC.=C*CC*CC*C+H 2.72E+47 -10.11 56102. !1.00E+00 atm, 750-3000 K, 4% err, 1.00 x N2 ! C*CC*CCC. = C*CC*CC*C+H 6.02E+31 -5.55 45857 !1.00E+01 atm, 750-3000 K, 13% err, 1.00 x N2 ! C*CC*CCC. = C*CC*CC*C+H 3.55E+28 -5.55 36714 ! 100 torr 300.-2500.CH4 ! C*CC*CCC. = C*CC*CC*C+H 3.19E+29 -5.55 37300 ! 1.0 atm 300.-2500.CH4 ! C*CC*CCC. = C*CC*CC*C+H 1.41E+27 -4.56 37253 ! 10. atm 300.-2500.CH4 ! C*CC*CCC. = CYC6H9A 1.02E+59 -15.09 28020 ! 4/17/98 1.00E-01 atm, 750-3000 K, 11% err, 1.00 x N2 C*CC*CCC.=CYC6H9A 1.17E+51 -12.37 25154. !1.00E+00 atm, 750-3000 K, 7% err, 1.00 x N2 ! C*CC*CCC. = CYC6H9A 2.03E+38 -8.39 18989 !1.00E+01 atm, 500-3000 K, 15% err, 1.00 x N2 ! C*CC*CCC. = CHD13+H 2.07E+60 -14.39 49908 ! 4/17/98 1.00E-01 atm, 750-3000 K, 8% err, 1.00 x N2 C*CC*CCC.=CHD13+H 1.51E+56 -12.90 50606. !1.00E+00 atm, 750-3000 K, 5% err, 1.00 x N2 ! C*CC*CCC. = CHD13+H 4.75E+47 -10.27 48625 !1.00E+01 atm, 750-3000 K, 5% err, 1.00 x N2 ! CYC6H9A = C*CC*CC*C+H 1.63E+56 -12.58 80916 ! 4/17/98 1.00E-01 atm, 500-3000 K, 13% err, 1.00 x N2 CYC6H9A=C*CC*CC*C+H 2.20E+51 -10.91 80507. !1.00E+00 atm, 500-3000 K, 10% err, 1.00 x N2 ! CYC6H9A = C*CC*CC*C+H 1.64E+42 -8.11 77527 !1.00E+01 atm, 750-3000 K, 14% err, 1.00 x N2 ! CYC6H9A = CHD13+H 1.04E+55 -12.61 64014 ! 4/17/98 1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 CYC6H9A=CHD13+H 1.07E+46 -9.83 60581. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! CYC6H9A = CHD13+H 1.12E+38 -7.39 57380 !1.00E+01 atm, 500-3000 K, 10% err, 1.00 x N2 ! CYC6H9A = CHD13 +H 7.20E+19 -3.61 35092 !0.1 atm, 750-2500 K, 20% err, 1.00 x N2 ! CYC6H9A = CHD13 +H 2.09E+29 -5.88 43718 !1.0 atm, 750-2500 K, 22% err, 1.00 x N2 ! CYC6H9A = CHD13 +H 4.17E+38 -8.07 53446 !10. atm, 750-2500 K, 20% err, 1.00 x N2 ! CYC6H9A = C*CC*CCC. 2.14E+41 -9.13 39268 !0.1 atm, 750-2500 K, 29% err, 1.00 x N2 ! CYC6H9A = C*CC*CCC. 8.23E+47 -10.56 47207 !1.0 atm, 750-2500 K, 24% err, 1.00 x N2 ! CYC6H9A = C*CC*CCC. 1.83E+51 -11.09 53462 !10. atm, 750-2500 K, 15% err, 1.00 x N2 ! MEC24PD1. = H+FULVENE 2.23E+41 -8.59 62371 !0.1 atm, 600-2500 K, 11% err, 1.00 x N2 MEC24PD1.=H+FULVENE 3.72E+28 -4.74 56679. !1.0 atm, 600-2500 K, 12% err, 1.00 x N2 ! MEC24PD1. = H+FULVENE 9.61E+17 -1.6 51525 !10. atm, 600-2500 K, 7% err, 1.00 x N2 ! ME.CY24PD = H+FULVENE 1.18E+36 -7.66 33418 !0.1 atm, 600-2500 K, 16% err, 1.00 x N2 ME.CY24PD=H+FULVENE 8.80E+32 -6.41 34495. !1.0 atm, 600-2500 K, 3% err, 1.00 x N2 ! ME.CY24PD = H+FULVENE 1.09E+23 -3.31 30978 !10. atm, 600-2500 K, 4% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 1.51E+11 -1.49 10181. !1.00E-03 atm, 750-2500 K, 9% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 5.76E+17 -2.98 16092. !1.00E-02 atm, 750-2500 K, 9% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 9.34E+24 -4.62 23352. !1.00E-01 atm, 750-2500 K, 9% err, 1.00 x N2 C*CCCCC.<=>C*CCC.+C2H4 2.86E+30 -5.77 30287. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 2.66E+31 -5.86 32640. !3.00E+00 atm, 750-2500 K, 5% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 5.83E+30 -5.49 34000. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 4.82E+28 -4.76 34035. !3.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! C*CCCCC. <=> C*CCC. + C2H4 7.94E+26 -4.19 33577. !6.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 1.06E+01 1.17 11586. !1.00E-03 atm, 900-2500 K, 7% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 2.05E+02 1.09 11869. !1.00E-02 atm, 900-2500 K, 7% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 8.59E+04 0.65 13481. !1.00E-01 atm, 900-2500 K, 6% err, 1.00 x N2 CYC6H11<=>CYC6H10+H 5.40E+10 -0.63 18411. !1.00E+00 atm, 900-2500 K, 4% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 6.06E+14 -1.59 22248. !3.00E+00 atm, 900-2500 K, 3% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 5.79E+19 -2.77 27306. !1.00E+01 atm, 900-2500 K, 2% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 1.56E+24 -3.81 32222. !3.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! CYC6H11 <=> CYC6H10 + H 3.79E+26 -4.35 35171. !6.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 9.49E-01 1.53 -442. !1.00E-03 atm, 900-2500 K, 5% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 3.49E+04 0.57 3176. !1.00E-02 atm, 900-2500 K, 3% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 1.01E+11 -0.89 8864. !1.00E-01 atm, 900-2500 K, 2% err, 1.00 x N2 CYC6H11<=>C*CCCCC. 3.29E+19 -2.89 17095. !1.00E+00 atm, 900-2500 K, 1% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 9.78E+23 -3.95 21779. !3.00E+00 atm, 900-2500 K, 2% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 4.66E+28 -5.04 27087. !1.00E+01 atm, 900-2500 K, 2% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 1.45E+32 -5.81 31617. !3.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! CYC6H11 <=> C*CCCCC. 4.83E+33 -6.11 34057. !6.00E+01 atm, 900-2500 K, 1% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 2.09E+10 -1.25 9268. !1.00E-03 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 3.85E+17 -2.93 15729. !1.00E-02 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 3.73E+25 -4.79 23641. !1.00E-01 atm, 750-2500 K, 8% err, 1.00 x N2 CCCCCC.<=>CCCC.+C2H4 4.24E+31 -6.09 31113. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 4.07E+32 -6.18 33526. !3.00E+00 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 5.18E+31 -5.74 34754. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 1.88E+29 -4.92 34545. !3.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCCC. <=> CCCC. + C2H4 1.83E+27 -4.28 33919. !6.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 1.01E+15 -2.02 36524. !1.00E-03 atm, 300-2500 K, 18% err, 1.00 x N2 (1,2 SHIFT) ! CCCCCC. <=> CCCCC.C 2.11E+16 -2.11 36753. !1.00E-02 atm, 300-2500 K, 18% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 8.59E+18 -2.56 37968. !1.00E-01 atm, 300-2500 K, 18% err, 1.00 x N2 CCCCCC.<=>CCCCC.C 3.03E+21 -2.97 39852. !1.00E+00 atm, 300-2500 K, 15% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 1.19E+21 -2.70 40203. !3.00E+00 atm, 300-2500 K, 12% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 1.51E+19 -2.01 39963. !1.00E+01 atm, 300-2500 K, 13% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 6.72E+16 -1.23 39382. !3.00E+01 atm, 300-2500 K, 11% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 2.99E+15 -0.80 38997. !6.00E+01 atm, 300-2500 K, 9% err, 1.00 x N2 DUPLICATE ! CCCCCC. <=> CCCC.CC 2.02E+14 -2.09 34506. !1.00E-03 atm, 300-2500 K, 17% err, 1.00 x N2 (1,3 SHIFT) ! CCCCCC. <=> CCCC.CC 4.84E+15 -2.20 34779. !1.00E-02 atm, 300-2500 K, 18% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 2.82E+18 -2.69 36118. !1.00E-01 atm, 300-2500 K, 18% err, 1.00 x N2 CCCCCC.<=>CCCC.CC 7.09E+20 -3.05 37984. !1.00E+00 atm, 300-2500 K, 14% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 1.96E+20 -2.74 38280. !3.00E+00 atm, 300-2500 K, 12% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 1.85E+18 -2.01 37987. !1.00E+01 atm, 300-2500 K, 13% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 7.42E+15 -1.22 37382. !3.00E+01 atm, 300-2500 K, 11% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 3.28E+14 -0.79 36994. !6.00E+01 atm, 300-2500 K, 8% err, 1.00 x N2 DUPLICATE ! CCCCCC. <=> CCCC.CC 2.18E+17 -3.20 14379. !1.00E-03 atm, 300-2500 K, 18% err, 1.00 x N2 (1,4 SHIFT) ! CCCCCC. <=> CCCC.CC 1.14E+21 -3.96 16385. !1.00E-02 atm, 300-2500 K, 20% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 1.32E+24 -4.51 18625. !1.00E-01 atm, 300-2500 K, 15% err, 1.00 x N2 CCCCCC.<=>CCCC.CC 6.86E+22 -3.80 19306. !1.00E+00 atm, 300-2500 K, 8% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 3.07E+20 -2.98 18898. !3.00E+00 atm, 300-2500 K, 13% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 1.77E+17 -1.91 18080. !1.00E+01 atm, 300-2500 K, 14% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 3.17E+14 -1.04 17282. !3.00E+01 atm, 300-2500 K, 11% err, 1.00 x N2 ! CCCCCC. <=> CCCC.CC 1.48E+13 -0.62 16874. !6.00E+01 atm, 300-2500 K, 8% err, 1.00 x N2 DUPLICATE ! CCCCCC. <=> CCCCC.C 8.72E+20 -4.45 9459. !1.00E-03 atm, 300-2500 K, 34% err, 1.00 x N2 (1,5 SHIFT) ! CCCCCC. <=> CCCCC.C 3.50E+24 -5.16 11930. !1.00E-02 atm, 300-2500 K, 29% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 5.98E+25 -5.17 13614. !1.00E-01 atm, 300-2500 K, 13% err, 1.00 x N2 CCCCCC.<=>CCCCC.C 5.74E+22 -3.96 13634. !1.00E+00 atm, 300-2500 K, 10% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 7.86E+19 -2.99 13009. !3.00E+00 atm, 300-2500 K, 15% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 2.43E+16 -1.85 12062. !1.00E+01 atm, 300-2500 K, 15% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 4.03E+13 -0.97 11232. !3.00E+01 atm, 300-2500 K, 10% err, 1.00 x N2 ! CCCCCC. <=> CCCCC.C 2.03E+12 -0.57 10828. !6.00E+01 atm, 300-2500 K, 7% err, 1.00 x N2 DUPLICATE ! CCCCC.C <=> CCC. + C*CC 3.42E+09 -1.05 8515. !1.00E-03 atm, 750-2500 K, 10% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 6.38E+16 -2.73 14948. !1.00E-02 atm, 750-2500 K, 10% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 6.92E+24 -4.60 22854. !1.00E-01 atm, 750-2500 K, 10% err, 1.00 x N2 CCCCC.C<=>CCC.+C*CC 9.41E+30 -5.92 30396. !1.00E+00 atm, 750-2500 K, 7% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 9.10E+31 -6.01 32836. !3.00E+00 atm, 750-2500 K, 4% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 1.03E+31 -5.56 34056. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 3.01E+28 -4.70 33803. !3.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCC.C <=> CCC. + C*CC 2.45E+26 -4.05 33136. !6.00E+01 atm, 750-2500 K, 1% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 1.30E+51 -12.31 50246. !1.00E-03 atm, 600-2500 K, 36% err, 1.00 x N2 (2,3 shift) ! CCCCC.C<=> CCCC.CC 1.44E+52 -12.21 53936. !1.00E-02 atm, 600-2500 K, 20% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 5.41E+47 -10.59 54337. !1.00E-01 atm, 600-2500 K, 4% err, 1.00 x N2 CCCCC.C<=>CCCC.CC 7.85E+37 -7.47 51179. !1.00E+00 atm, 600-2500 K, 9% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 9.54E+31 -5.67 48715. !3.00E+00 atm, 600-2500 K, 11% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 2.89E+25 -3.71 45755. !1.00E+01 atm, 600-2500 K, 11% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 1.85E+20 -2.16 43262. !3.00E+01 atm, 600-2500 K, 9% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 4.63E+17 -1.39 41974. !6.00E+01 atm, 600-2500 K, 7% err, 1.00 x N2 DUPLICATE ! CCCCC.C<=> CCCC.CC 1.95E+53 -13.16 50299. !1.00E-03 atm, 600-2500 K, 33% err, 1.00 x N2 (2,4 shift) ! CCCCC.C<=> CCCC.CC 8.12E+52 -12.66 53147. !1.00E-02 atm, 600-2500 K, 18% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 2.22E+47 -10.72 52834. !1.00E-01 atm, 600-2500 K, 3% err, 1.00 x N2 CCCCC.C<=>CCCC.CC 7.03E+36 -7.42 49224. !1.00E+00 atm, 600-2500 K, 10% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 6.35E+30 -5.59 46652. !3.00E+00 atm, 600-2500 K, 12% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 1.85E+24 -3.63 43652. !1.00E+01 atm, 600-2500 K, 12% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 1.36E+19 -2.10 41172. !3.00E+01 atm, 600-2500 K, 9% err, 1.00 x N2 ! CCCCC.C<=> CCCC.CC 3.83E+16 -1.35 39905. !6.00E+01 atm, 600-2500 K, 7% err, 1.00 x N2 DUPLICATE ! CCCC.CC <=> CH3 + C*CCCC 3.07E+06 -0.32 9484. !1.00E-03 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 1.64E+13 -1.87 15177. !1.00E-02 atm, 750-2500 K, 9% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 2.15E+21 -3.77 22821. !1.00E-01 atm, 750-2500 K, 9% err, 1.00 x N2 CCCC.CC<=>CH3+C*CCCC 2.74E+28 -5.36 30841. !1.00E+00 atm, 750-2500 K, 7% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 1.45E+30 -5.65 33769. !3.00E+00 atm, 750-2500 K, 5% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 1.09E+30 -5.42 35603. !1.00E+01 atm, 750-2500 K, 3% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 1.04E+28 -4.70 35811. !3.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCC.CC <=> CH3 + C*CCCC 1.08E+26 -4.06 35311. !6.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 1.29E+10 -1.25 8562. !1.00E-03 atm, 750-2500 K, 10% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 2.06E+17 -2.91 14908. !1.00E-02 atm, 750-2500 K, 10% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 2.55E+25 -4.80 22788. !1.00E-01 atm, 750-2500 K, 10% err, 1.00 x N2 CCCC.CC<=>C2H5+C*CCC 8.87E+31 -6.23 30563. !1.00E+00 atm, 750-2500 K, 7% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 1.88E+33 -6.41 33246. !3.00E+00 atm, 750-2500 K, 5% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 5.17E+32 -6.06 34782. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 2.31E+30 -5.25 34753. !3.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! CCCC.CC <=> C2H5 + C*CCC 1.71E+28 -4.57 34139. !6.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 2.80E+04 0.31 2818. !1.00E-03 atm, 750-2500 K, 8% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 2.47E+09 -0.75 6669. !1.00E-02 atm, 750-2500 K, 8% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 6.59E+15 -2.21 12186. !1.00E-01 atm, 750-2500 K, 7% err, 1.00 x N2 C2CCC2.<=>CC.C+C*CC 1.14E+23 -3.87 19098. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 1.57E+26 -4.57 22503. !3.00E+00 atm, 750-2500 K, 5% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 6.37E+28 -5.10 25877. !1.00E+01 atm, 750-2500 K, 5% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 9.33E+29 -5.25 28235. !3.00E+01 atm, 750-2500 K, 4% err, 1.00 x N2 ! C2CCC2. <=> CC.C + C*CC 9.50E+29 -5.15 29216. !6.00E+01 atm, 750-2500 K, 4% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 4.78E+00 1.27 6345. !1.00E-03 atm, 750-2500 K, 8% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 1.73E+04 0.58 8765. !1.00E-02 atm, 750-2500 K, 7% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 6.48E+09 -0.65 13261. !1.00E-01 atm, 750-2500 K, 7% err, 1.00 x N2 C2CCC2.<=>CH3+C*CCC2 7.46E+16 -2.28 19692. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 1.48E+20 -3.02 23072. !3.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 1.33E+23 -3.65 26575. !1.00E+01 atm, 750-2500 K, 5% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 5.20E+24 -3.92 29170. !3.00E+01 atm, 750-2500 K, 4% err, 1.00 x N2 ! C2CCC2. <=> CH3 + C*CCC2 1.03E+25 -3.90 30334. !6.00E+01 atm, 750-2500 K, 4% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 6.88E+49 -12.21 46588. !1.00E-03 atm, 600-2500 K, 30% err, 1.00 x N2 (1,3 shift) ! C2CCC2. <=> C2CC.C2 1.57E+50 -11.92 49860. !1.00E-02 atm, 600-2500 K, 15% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 9.63E+44 -10.07 49744. !1.00E-01 atm, 600-2500 K, 1% err, 1.00 x N2 C2CCC2.<=>C2CC.C2 3.21E+34 -6.79 46102. !1.00E+00 atm, 600-2500 K, 10% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 3.30E+28 -4.97 43516. !3.00E+00 atm, 600-2500 K, 12% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 1.75E+22 -3.10 40597. !1.00E+01 atm, 600-2500 K, 10% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 3.87E+17 -1.72 38325. !3.00E+01 atm, 600-2500 K, 7% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 2.67E+15 -1.08 37242. !6.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 DUPLICATE ! C2CCC2. <=> C2CC.C2 4.37E+47 -11.35 46553. !1.00E-03 atm, 600-2500 K, 31% err, 1.00 x N2 (1,2 shift) ! C2CCC2. <=> C2CC.C2 2.75E+49 -11.46 50669. !1.00E-02 atm, 600-2500 K, 17% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 2.36E+45 -9.94 51267. !1.00E-01 atm, 600-2500 K, 2% err, 1.00 x N2 C2CCC2.<=>C2CC.C2 3.50E+35 -6.83 48066. !1.00E+00 atm, 600-2500 K, 9% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 4.67E+29 -5.05 45576. !3.00E+00 atm, 600-2500 K, 11% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 2.49E+23 -3.16 42686. !1.00E+01 atm, 600-2500 K, 10% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 4.75E+18 -1.76 40395. !3.00E+01 atm, 600-2500 K, 7% err, 1.00 x N2 ! C2CCC2. <=> C2CC.C2 2.93E+16 -1.11 39291. !6.00E+01 atm, 600-2500 K, 5% err, 1.00 x N2 DUPLICATE ! C2CC.C2 <=> CH3 + C2C*CC 1.66E+12 -1.76 11129. !1.00E-03 atm, 750-2500 K, 9% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 7.95E+19 -3.56 18010. !1.00E-02 atm, 750-2500 K, 10% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 1.15E+28 -5.46 26153. !1.00E-01 atm, 750-2500 K, 9% err, 1.00 x N2 C2CC.C2<=>CH3+C2C*CC 4.80E+33 -6.63 33455. !1.00E+00 atm, 750-2500 K, 6% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 1.34E+34 -6.57 35552. !3.00E+00 atm, 750-2500 K, 3% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 2.78E+32 -5.91 36263. !1.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 1.62E+29 -4.87 35499. !3.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! C2CC.C2 <=> CH3 + C2C*CC 5.41E+26 -4.10 34537. !6.00E+01 atm, 750-2500 K, 2% err, 1.00 x N2 ! *********************************C8********************************* ! CYC6H5.+C2H2 = CYC6C*C. 1.42E+24 -4.45 2127 ! 4/17/98 1.00E-01 atm, 750-3000 K, 9% err, 1.00 x N2 CYC6H5.+C2H2=CYC6C*C. 4.70E+33 -6.70 12462. !1.00E+00 atm, 500-3000 K, 11% err, 1.00 x N2 ! CYC6H5.+C2H2 = CYC6C*C. 7.66E+27 -4.75 11366 !1.00E+01 atm, 500-3000 K, 6% err, 1.00 x N2 ! CYC6H5.+C2H2 = C6H5C*C. 1.00E+69 -16.49 37531 ! 20TORR,900-2500K,CH4 ! CYC6H5.+C2H2 = C6H5C*C. 1.15E+55 -12.04 36043 ! 760TORR,1200-2500K,CH4 ! CYC6H5.+C2H2 = C6H5C*C. 9.26E+17 -1.69 7050 ! 7600TORR, 600-2500K,CH4 ! CYC6H5.+C2H2 = CYC6H5C#C+H 3.96E+20 -2.29 12618 ! 4/17/98 1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 CYC6H5.+C2H2=CYC6H5C#C+H 2.33E+19 -1.93 12654. !1.00E+00 atm, 1000-3000 K, 5% err, 1.00 x N2 ! CYC6H5.+C2H2 = CYC6H5C#C+H 1.90E+26 -3.72 22327 !1.00E+01 atm, 1000-3000 K, 8% err, 1.00 x N2 ! CYC6H5.+C2H2 = CYC6H5C#C+H 4.79E+43 -8.59 38205 ! 20TORR,900-2500K,CH4 ! CYC6H5.+C2H2 = CYC6H5C#C+H 1.79E+45 -8.73 51130 ! 760TORR,1200-2500K,CH4 ! CYC6H5.+C2H2 = CYC6H5C#C+H 8.60E+23 -2.84 39124 ! 7600TORR,1200-2500K,CH4 ! CYC6C*C. = CYC6H5C#C+H 6.20E+43 -9.61 44947 ! 4/17/98 1.00E-01 atm, 500-3000 K, 13% err, 1.00 x N2 CYC6C*C.=CYC6H5C#C+H 1.78E+38 -7.72 44111. !1.00E+00 atm, 500-3000 K, 9% err, 1.00 x N2 ! CYC6C*C. = CYC6H5C#C+H 2.10E+35 -6.57 45856 !1.00E+01 atm, 750-3000 K, 6% err, 1.00 x N2 ! C6H5C*C. = CYC6H5C#C+H 5.05E+69 -16.47 78745 ! 20. 900.-2500.CH4 ! C6H5C*C. = CYC6H5C#C+H 3.00E+54 -11.69 76015 ! 760.1200.-2500.CH4 ! C6H5C*C. = CYC6H5C#C+H 1.29E+18 -1.56 47413 ! 7600. 600.-2500.CH4 ! CYC6H5.+C2H4 = CYC6H5CC. 6.91E+31 -6.65 6254 ! 4/20/98 1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 CYC6H5.+C2H4=CYC6H5CC. 9.12E+34 -7.13 12086. !1.00E+00 atm, 500-3000 K, 5% err, 1.00 x N2 ! CYC6H5.+C2H4 = CYC6H5CC. 1.37E+27 -4.63 9721 !1.00E+01 atm, 500-3000 K, 13% err, 1.00 x N2 ! CYC6H5.+C2H4 = CYC6H5CC. 4.86E+57 -13.78 23900 ! 20TORR,600-2500K,CH4 ! CYC6H5.+C2H4 = CYC6H5CC. 7.94E+54 -12.34 29911 ! 760TORR,900-2500K,CH4 ! CYC6H5.+C2H4 = CYC6H5CC. 3.19E+35 -6.66 19099 ! 7600TORR,900-2500K,CH4 ! CYC6H5.+C2H4 = CYC6H5C*C+H 3.07E+15 -0.99 7583 ! 4/20/98 1.00E-01 atm, 1000-3000 K, 3% err, 1.00 x N2 CYC6H5.+C2H4=CYC6H5C*C+H 5.54E+22 -2.90 16320. !1.00E+00 atm, 1000-3000 K, 7% err, 1.00 x N2 ! CYC6H5.+C2H4 = CYC6H5C*C+H 1.68E+35 -6.17 32163 !1.00E+01 atm, 750-3000 K, 15% err, 1.00 x N2 ! CYC6H5.+C2H4 = CYC6H5C*C+H 1.48E+32 -5.49 22565 ! 20TORR,600-2500K,CH4 ! CYC6H5.+C2H4 = CYC6H5C*C+H 5.53E+38 -7.08 35731 ! 760TORR,900-2500K,CH4 ! CYC6H5.+C2H4 = CYC6H5C*C+H 1.69E+24 -2.97 30121 ! 7600TORR,900-2500K,CH4 ! CYC6H5CC. = CYC6H5C*C+H 3.42E+43 -9.51 45704 ! 4/20/98 1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 CYC6H5CC.=CYC6H5C*C+H 3.40E+37 -7.49 44623. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! CYC6H5CC. = CYC6H5C*C+H 1.00E+35 -6.44 46808 !1.00E+01 atm, 750-3000 K, 8% err, 1.00 x N2 ! CYC6H5CC. = CYC6H5C*C+H 2.76E+69 -16.7 62492 ! 20TORR,300-2500K,CH4 ! CYC6H5CC. = CYC6H5C*C+H 1.74E+55 -12.13 59596 ! 760TORR,300-2500K,CH4 ! CYC6H5CC. = CYC6H5C*C+H 3.77E+34 -6.13 47496 ! 7600TORR,900-2500K,CH4 ! *********************************Radical + O2********************************* ! *********************************C1 + O2********************************* C+O2=O+CO 5.80E+13 0.00 576. ! gri 2.11 CH+O2<=>O+HCO 6.71E+13 0.00 0. ! GRI 3.0 CH2+O2=OH+HCO 1.32E+13 0.00 1500. ! gri 2.11 CH2+O2=CO2+H2 6.90E+11 0.00 500. ! gri 2.11 CH2+O2=>2H+CO2 5.80E+12 0.00 1500. ! GRI 3.0 CH2+O2=CO+H2O 1.90E+10 0.00 -1000. ! gri 2.11 CH2+O2=>OH+H+CO 5.00E+12 0.00 1500. ! GRI 3.0 CH2+O2<=>O+CH2O 2.40E+12 0.00 1500. ! GRI 3.0 CH2S+O2=H+OH+CO 2.80E+13 0.00 0. ! gri 2.11 CH2S+O2=CO+H2O 1.20E+13 0.00 0. ! gri 2.11 HCO+O2=CO+HO2 6.29E+12 0.00 410. !(GUTMAN-5/6 OF TOTAL) HCO+O2=CO2+OH 1.26E+12 0.00 410. !(GUTMAN 1/6 OF TOTAL) ! C.H2OH+O2<=>HO2+CH2O 1.80E+13 0 900 ! gri ! CH3O.+O2<=>HO2+CH2O 4.28E-13 7.6 -3530 ! gri ! CH3 + O2 = CH3OO. 3.18E+31 -6.87 4303 !0.1 atm, 300-2500 K, 9% err, 1.00 x N2 ! CH3 + O2 = CH3OO. 4.44E+32 -6.89 5088 !1.0 atm, 300-2500 K, 10% err, 1.00 x N2 ! CH3 + O2 = CH3OO. 2.04E+31 -6.18 5478 !10. atm, 300-2500 K, 11% err, 1.00 x N2 ! CH3+O2<=>O+CH3O. 2.68E+13 0 28800 ! gri ! CH3+O2<=>OH+CH2O 3.60E+10 0 8940 ! gri ! CH3OO. = CH3O. +O 1.57E+24 -4.62 61040 !0.1 atm, 300-2500 K, 9% err, 1.00 x N2 ! CH3OO. = CH3O. +O 1.58E+25 -4.62 61043 !1.0 atm, 300-2500 K, 9% err, 1.00 x N2 ! CH3OO. = CH3O. +O 1.67E+26 -4.62 61076 !10. atm, 300-2500 K, 9% err, 1.00 x N2 ! CH3OO. = CH2O +OH 2.54E+39 -8.78 36036 !0.1 atm, 300-2500 K, 6% err, 1.00 x N2 ! CH3OO. = CH2O +OH 2.54E+40 -8.78 36036 !1.0 atm, 300-2500 K, 6% err, 1.00 x N2 ! CH3OO. = CH2O +OH 2.54E+41 -8.78 36036 !10. atm, 300-2500 K, 6% err, 1.00 x N2 ! *********************************C2********************************* C2H+O2=HCO+CO 5.00E+13 0.00 1500. ! gri 2.11 C.*C*O+O2=OH+CO+CO 1.60E+12 0.00 854. ! gri 2.11 ! C2H5+O2 = CCOO. 7.71E+48 -11.77 10921 ! 100 torr 600.-2500.CH4 ! C2H5+O2 = CCOO. 7.70E+49 -11.73 13451 ! 1.0 atm 600.-2500.CH4 ! C2H5+O2 = CCOO. 4.71E+47 -10.75 14726 ! 10. atm 600.-2500.CH4 ! C2H5+O2 = CCO. +O 2.23E+16 -1.13 30429 ! 100 torr 300.-2500.CH4 ! C2H5+O2 = CCO. +O 2.47E+16 -1.14 30475 ! 1.0 atm 300.-2500.CH4 ! C2H5+O2 = CCO. +O 5.04E+16 -1.22 30834 ! 10. atm 300.-2500.CH4 ! C2H5+O2 = OH+CH3CHO 4.84E+12 -0.73 9416 ! 100 torr 300.-2500.CH4 ! C2H5+O2 = OH+CH3CHO 1.01E+14 -1.08 10741 ! 1.0 atm 300.-2500.CH4 ! C2H5+O2 = OH+CH3CHO 1.07E+14 -1.04 12198 ! 10. atm 300.-2500.CH4 ! C2H5+O2 = C.COOH 3.27E+37 -8.92 8041 ! 100 torr 300.-2500.CH4 ! C2H5+O2 = C.COOH 4.98E+41 -9.75 13249 ! 1.0 atm 600.-2500.CH4 ! C2H5+O2 = C.COOH 1.95E+43 -9.77 18939 ! 10. atm 600.-2500.CH4 ! C2H5+O2 = C2H4+HO2 4.74E+21 -3.31 5572 ! 100 torr 300.-2500.CH4 ! C2H5+O2 = C2H4+HO2 6.07E+22 -3.55 8336 ! 1.0 atm 300.-2500.CH4 ! C2H5+O2 = C2H4+HO2 1.49E+29 -5.22 16925 ! 10. atm 600.-2500.CH4 ! CCOO. = C.COOH 5.28E+57 -14.14 44085 ! 100 torr 600.-2500.CH4 ! CCOO. = C.COOH 7.01E+54 -13.03 44527 ! 1.0 atm 600.-2500.CH4 ! CCOO. = C.COOH 8.38E+48 -11.03 43542 ! 10. atm 600.-2500.CH4 ! CCOO. = CCO.+O 1.48E+32 -6.42 65021 ! 100 torr 300.-2500.CH4 ! CCOO. = CCO.+O 1.22E+33 -6.43 65063 ! 1.0 atm 300.-2500.CH4 ! CCOO. = CCO.+O 2.00E+34 -6.49 65387 ! 10. atm 300.-2500.CH4 ! C.COOH = C2H4+HO2 2.08E+36 -7.85 20813 ! 100 torr 600.-2100.CH4 ! C.COOH = C2H4+HO2 3.06E+35 -7.27 22148 ! 1.0 atm 300.-2500.CH4 ! C.COOH = C2H4+HO2 2.84E+34 -6.62 24198 ! 10. atm 600.-2500.CH4 ! C2H3 + O2 = C*COO. 2.64E+18 -3.11 -5960 ! 6/15/98 1.00E-01 atm, 750-3000 K, 11% err, 1.00 x N2 ! C2H3 + O2 = C*COO. 9.03E+19 -3.25 -5345 !1.00E+00 atm, 750-3000 K, 11% err, 1.00 x N2 ! C2H3 + O2 = C*COO. 5.35E+22 -3.72 -2998 !1.00E+01 atm, 750-3000 K, 12% err, 1.00 x N2 ! C2H3 + O2 = CH2O + HCO 3.07E+03 1.98 -696 ! 6/15/98 1.00E-01 atm, 300-3000 K, 4% err, 1.00 x N2 ! C2H3 + O2 = CH2O + HCO 8.78E+03 1.86 -294 !1.00E+00 atm, 300-3000 K, 4% err, 1.00 x N2 ! C2H3 + O2 = CH2O + HCO 1.27E+05 1.55 901 !1.00E+01 atm, 300-3000 K, 4% err, 1.00 x N2 ! DUPLICATE ! C2H3 + O2 = HCO + CH2O 5.67E+17 -1.79 1141 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C2H3 + O2 = HCO + CH2O 1.18E+18 -1.87 1567 !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 ! C2H3 + O2 = HCO + CH2O 4.18E+18 -2 2858 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! DUPLICATE ! C2H3 + O2 = C.CHO + O 9.62E+11 0.07 -230 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C2H3 + O2 = C.CHO + O 2.23E+12 -0.03 187 !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 ! C2H3 + O2 = C.CHO + O 1.07E+13 -0.19 1339 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! C2H3 + O2 = C2H2 + HO2 5.13E+05 1.65 -771 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 ! C2H3 + O2 = C2H2 + HO2 1.37E+06 1.53 -351 !1.00E+00 atm, 300-3000 K, 8% err, 1.00 x N2 ! C2H3 + O2 = C2H2 + HO2 1.29E+07 1.28 857 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 ! DUPLICATE ! C2H3 + O2 = C2H2 + HO2 4.17E+06 1.43 4542 ! 6/15/98 1.00E-01 atm, 300-3000 K, 3% err, 1.00 x N2 ! C2H3 + O2 = C2H2 + HO2 8.44E+06 1.35 4788 !1.00E+00 atm, 300-3000 K, 3% err, 1.00 x N2 ! C2H3 + O2 = C2H2 + HO2 2.35E+08 0.95 6064 !1.00E+01 atm, 300-3000 K, 3% err, 1.00 x N2 ! DUPLICATE ! C2H3 + O2 = HC.*CHO. + OH 1.35E+14 -0.96 2336 ! 6/15/98 1.00E-01 atm, 300-3000 K, 3% err, 1.00 x N2 ! C2H3 + O2 = HC.*CHO. + OH 1.27E+15 -1.22 3183 !1.00E+00 atm, 300-3000 K, 5% err, 1.00 x N2 ! C2H3 + O2 = HC.*CHO. + OH 1.53E+17 -1.77 5437 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 ! C2H3 + O2 = C.*COOH 6.53E+33 -8.2 4463 ! 6/15/98 1.00E-01 atm, 300-3000 K, 10% err, 1.00 x N2 ! C2H3 + O2 = C.*COOH 3.62E+34 -8.09 5876 !1.00E+00 atm, 300-3000 K, 4% err, 1.00 x N2 ! C2H3 + O2 = C.*COOH 2.54E+32 -7.17 6716 !1.00E+01 atm, 300-3000 K, 7% err, 1.00 x N2 ! C2H3 + O2 = C.CYCOO 3.42E+19 -3.39 993 ! 6/15/98 1.00E-01 atm, 300-3000 K, 3% err, 1.00 x N2 ! C2H3 + O2 = C.CYCOO 5.67E+20 -3.44 1376 !1.00E+00 atm, 300-3000 K, 3% err, 1.00 x N2 ! C2H3 + O2 = C.CYCOO 5.51E+21 -3.41 2342 !1.00E+01 atm, 300-3000 K, 8% err, 1.00 x N2 ! C2H3 + O2 = C.OCHO 3.60E+00 1.39 -16317 ! 6/15/98 1.00E-01 atm, 1000-3000 K, 5% err, 1.00 x N2 ! C2H3 + O2 = C.OCHO 6.67E+01 1.32 -15991 !1.00E+00 atm, 1000-3000 K, 5% err, 1.00 x N2 ! C2H3 + O2 = C.OCHO 1.73E+04 0.95 -14176 !1.00E+01 atm, 1000-3000 K, 6% err, 1.00 x N2 ! C*COO. = C.CHO + O 1.26E+32 -6.74 38540 ! 6/15/98 1.00E-01 atm, 750-3000 K, 11% err, 1.00 x N2 ! C*COO. = C.CHO + O 1.13E+36 -7.51 42669 !1.00E+00 atm, 750-3000 K, 12% err, 1.00 x N2 ! C*COO. = C.CHO + O 7.32E+35 -7.13 45301 !1.00E+01 atm, 300-3000 K, 15% err, 1.00 x N2 ! C*COO. = C2H2 + HO2 3.97E+21 -4.09 37440 ! 6/15/98 1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 ! C*COO. = C2H2 + HO2 8.08E+24 -4.7 40164 !1.00E+00 atm, 750-3000 K, 13% err, 1.00 x N2 ! C*COO. = C2H2 + HO2 1.29E+28 -5.25 44275 !1.00E+01 atm, 750-3000 K, 13% err, 1.00 x N2 ! DUPLICATE ! C*COO. = C2H2 + HO2 2.44E+28 -5.78 54630 ! 6/15/98 1.00E-01 atm, 300-3000 K, 13% err, 1.00 x N2 ! C*COO. = C2H2 + HO2 3.62E+29 -5.83 54801 !1.00E+00 atm, 300-3000 K, 13% err, 1.00 x N2 ! C*COO. = C2H2 + HO2 2.33E+31 -6.04 55805 !1.00E+01 atm, 300-3000 K, 14% err, 1.00 x N2 ! DUPLICATE ! C*COO. = CH2O + HCO 1.43E+17 -3.17 37980 ! 6/15/98 1.00E-01 atm, 750-3000 K, 10% err, 1.00 x N2 ! C*COO. = CH2O + HCO 5.17E+19 -3.58 39704 !1.00E+00 atm, 750-3000 K, 12% err, 1.00 x N2 ! C*COO. = CH2O + HCO 1.81E+23 -4.24 43249 !1.00E+01 atm, 750-3000 K, 12% err, 1.00 x N2 ! DUPLICATE ! C*COO. = HCO + CH2O 4.61E+39 -8.84 39445 ! 6/15/98 1.00E-01 atm, 300-3000 K, 14% err, 1.00 x N2 ! C*COO. = HCO + CH2O 1.81E+41 -8.99 42560 !1.00E+00 atm, 500-3000 K, 5% err, 1.00 x N2 ! C*COO. = HCO + CH2O 2.15E+37 -7.64 42155 !1.00E+01 atm, 500-3000 K, 8% err, 1.00 x N2 ! DUPLICATE ! C*COO. = C.*COOH 5.30E+37 -9.19 41848 ! 6/15/98 1.00E-01 atm, 750-3000 K, 5% err, 1.00 x N2 ! C*COO. = C.*COOH 2.55E+45 -10.79 49696 !1.00E+00 atm, 300-3000 K, 10% err, 1.00 x N2 ! C*COO. = C.*COOH 1.43E+46 -10.62 52434 !1.00E+01 atm, 500-3000 K, 2% err, 1.00 x N2 ! C*COO. = HC.*CHO. + OH 2.28E+39 -9.02 52438 ! 6/15/98 1.00E-01 atm, 300-3000 K, 14% err, 1.00 x N2 ! C*COO. = HC.*CHO. + OH 2.23E+41 -9.28 53667 !1.00E+00 atm, 300-3000 K, 14% err, 1.00 x N2 ! C*COO. = HC.*CHO. + OH 1.09E+42 -9.16 55459 !1.00E+01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C*COO. = C.CYCOO 7.41E+44 -10.98 38918 ! 6/15/98 1.00E-01 atm, 750-3000 K, 4% err, 1.00 x N2 ! C*COO. = C.CYCOO 7.26E+42 -9.99 38427 !1.00E+00 atm, 750-3000 K, 6% err, 1.00 x N2 ! C*COO. = C.CYCOO 1.83E+39 -8.57 36753 !1.00E+01 atm, 750-3000 K, 8% err, 1.00 x N2 ! C*COO. = C.OCHO 3.06E+24 -6.09 23877 ! 6/15/98 1.00E-01 atm, 1000-3000 K, 4% err, 1.00 x N2 ! C*COO. = C.OCHO 1.03E+35 -8.37 35098 !1.00E+00 atm, 750-3000 K, 15% err, 1.00 x N2 ! C*COO. = C.OCHO 2.05E+35 -7.91 37441 !1.00E+01 atm, 300-3000 K, 14% err, 1.00 x N2 ! C.*COOH = C.CHO + O 7.10E+42 -10.6 22615 ! 6/15/98 1.00E-01 atm, 300-3000 K, 4% err, 1.00 x N2 ! C.*COOH = C.CHO + O 2.18E+46 -11.28 27257 !1.00E+00 atm, 500-3000 K, 2% err, 1.00 x N2 ! C.*COOH = C.CHO + O 1.22E+44 -10.43 29048 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! C.*COOH = C2H2 + HO2 2.04E+38 -9.77 22840 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 ! C.*COOH = C2H2 + HO2 3.28E+38 -9.51 24994 !1.00E+00 atm, 300-3000 K, 7% err, 1.00 x N2 ! C.*COOH = C2H2 + HO2 1.64E+38 -9.14 28068 !1.00E+01 atm, 500-3000 K, 4% err, 1.00 x N2 ! DUPLICATE ! C.*COOH = C2H2 + HO2 3.16E+18 -2.83 20733 ! 6/15/98 1.00E-01 atm, 500-3000 K, 4% err, 1.00 x N2 ! C.*COOH = C2H2 + HO2 3.94E+19 -2.86 20819 !1.00E+00 atm, 500-3000 K, 4% err, 1.00 x N2 ! C.*COOH = C2H2 + HO2 2.11E+21 -3.06 21493 !1.00E+01 atm, 500-3000 K, 5% err, 1.00 x N2 ! DUPLICATE ! C.*COOH = CH2O + HCO 2.64E+30 -8.03 19949 ! 6/15/98 1.00E-01 atm, 500-3000 K, 7% err, 1.00 x N2 ! C.*COOH = CH2O + HCO 6.82E+34 -8.92 24554 !1.00E+00 atm, 300-3000 K, 7% err, 1.00 x N2 ! C.*COOH = CH2O + HCO 1.48E+32 -7.86 25568 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 ! DUPLICATE ! C.*COOH = HCO + CH2O 5.23E+43 -10.77 22533 ! 6/15/98 1.00E-01 atm, 300-3000 K, 5% err, 1.00 x N2 ! C.*COOH = HCO + CH2O 5.25E+47 -11.61 27608 !1.00E+00 atm, 500-3000 K, 4% err, 1.00 x N2 ! C.*COOH = HCO + CH2O 1.56E+46 -11 29825 !1.00E+01 atm, 500-3000 K, 13% err, 1.00 x N2 ! DUPLICATE ! C.*COOH = HC.*CHO. + OH 1.25E+27 -5.51 18087 ! 6/15/98 1.00E-01 atm, 500-3000 K, 6% err, 1.00 x N2 ! C.*COOH = HC.*CHO. + OH 1.03E+29 -5.76 18961 !1.00E+00 atm, 500-3000 K, 7% err, 1.00 x N2 ! C.*COOH = HC.*CHO. + OH 7.29E+31 -6.25 21052 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! C.*COOH = C.CYCOO 2.26E+40 -10.63 20666 ! 6/15/98 1.00E-01 atm, 300-3000 K, 9% err, 1.00 x N2 ! C.*COOH = C.CYCOO 4.22E+45 -11.56 26025 !1.00E+00 atm, 500-3000 K, 11% err, 1.00 x N2 ! C.*COOH = C.CYCOO 7.29E+51 -12.85 33668 !1.00E+01 atm, 750-3000 K, 7% err, 1.00 x N2 ! C.*COOH = C.OCHO 4.39E+34 -9.64 13995 ! 6/15/98 1.00E-01 atm, 750-3000 K, 6% err, 1.00 x N2 ! C.*COOH = C.OCHO 3.44E+40 -10.72 19940 !1.00E+00 atm, 750-3000 K, 8% err, 1.00 x N2 ! C.*COOH = C.OCHO 1.08E+45 -11.5 26228 !1.00E+01 atm, 500-3000 K, 7% err, 1.00 x N2 ! C.CYCOO = C.CHO + O 2.75E+31 -6.68 23376 ! 6/15/98 1.00E-01 atm, 300-3000 K, 10% err, 1.00 x N2 ! C.CYCOO = C.CHO + O 1.56E+35 -7.4 27025 !1.00E+00 atm, 500-3000 K, 8% err, 1.00 x N2 ! C.CYCOO = C.CHO + O 8.60E+33 -6.72 28294 !1.00E+01 atm, 500-3000 K, 10% err, 1.00 x N2 ! C.CYCOO = C2H2 + HO2 1.49E+24 -4.86 24773 ! 6/15/98 1.00E-01 atm, 300-3000 K, 11% err, 1.00 x N2 ! C.CYCOO = C2H2 + HO2 4.92E+25 -4.97 26192 !1.00E+00 atm, 300-3000 K, 9% err, 1.00 x N2 ! C.CYCOO = C2H2 + HO2 2.58E+24 -4.28 26829 !1.00E+01 atm, 300-3000 K, 14% err, 1.00 x N2 ! DUPLICATE ! C.CYCOO = C2H2 + HO2 1.05E+21 -3.8 33255 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C.CYCOO = C2H2 + HO2 1.59E+22 -3.85 33433 !1.00E+00 atm, 300-3000 K, 12% err, 1.00 x N2 ! C.CYCOO = C2H2 + HO2 1.29E+24 -4.1 34508 !1.00E+01 atm, 300-3000 K, 12% err, 1.00 x N2 ! DUPLICATE ! C.CYCOO = CH2O + HCO 3.09E+19 -3.84 25129 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 ! C.CYCOO = CH2O + HCO 4.58E+21 -4.14 26590 !1.00E+00 atm, 300-3000 K, 6% err, 1.00 x N2 ! C.CYCOO = CH2O + HCO 1.94E+22 -4 27848 !1.00E+01 atm, 300-3000 K, 8% err, 1.00 x N2 ! DUPLICATE ! C.CYCOO = HCO + CH2O 9.41E+17 -2.91 9323 ! 6/15/98 1.00E-01 atm, 1000-3000 K, 11% err, 1.00 x N2 ! C.CYCOO = HCO + CH2O 3.76E+24 -4.35 17427 !1.00E+00 atm, 500-3000 K, 14% err, 1.00 x N2 ! C.CYCOO = HCO + CH2O 1.94E+18 -2.31 13967 !1.00E+01 atm, 500-3000 K, 13% err, 1.00 x N2 ! DUPLICATE ! C.CYCOO = HC.*CHO. + OH 1.85E+32 -7.19 31121 ! 6/15/98 1.00E-01 atm, 300-3000 K, 11% err, 1.00 x N2 ! C.CYCOO = HC.*CHO. + OH 1.93E+34 -7.46 32359 !1.00E+00 atm, 300-3000 K, 12% err, 1.00 x N2 ! C.CYCOO = HC.*CHO. + OH 3.15E+39 -8.59 37186 !1.00E+01 atm, 500-3000 K, 5% err, 1.00 x N2 ! C.CYCOO = C.OCHO 2.58E+13 -3.15 1999 ! 6/15/98 1.00E-01 atm, 1000-3000 K, 12% err, 1.00 x N2 ! C.CYCOO = C.OCHO 2.00E+17 -3.6 6526 !1.00E+00 atm, 1000-3000 K, 12% err, 1.00 x N2 ! C.CYCOO = C.OCHO 3.60E+21 -4.15 11905 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! ! C.OCHO = HCO + CH2O 1.13E+25 -4.75 27018 ! 6/15/98 1.00E-01 atm, 1000-3000 K, 8% err, 1.00 x N2 ! C.OCHO = HCO + CH2O 4.57E+37 -7.83 40805 !1.00E+00 atm, 500-3000 K, 14% err, 1.00 x N2 ! ! C.OCHO = HCO + CH2O 5.53E+32 -6.13 40089 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! *********************************C3********************************* !! CCC.+O2 = CCCOO. 1.44E+60 -14.88 17374 ! 100 torr 600.-2100.CH4 ! CCC.+O2 = CCCOO. 1.34E+56 -13.37 17668 !(1.0 atm 600.-2500.CH4 ) !! CCC.+O2 = CCCOO. 3.12E+50 -11.41 17197 ! 10. atm 600.-2500.CH4 !! CCC.+O2 = CCCO.+O 3.27E+12 -0.04 26876 ! 100 torr 300.-2500.CH4 ! CCC.+O2 = CCCO.+O 6.50E+13 -0.39 28029 !(1.0 atm 300.-2500.CH4 ) !! CCC.+O2 = CCCO.+O 1.30E+14 -0.43 29521 ! 10. atm 300.-2500.CH4 !! CCC.+O2 = CCCHO +OH 4.13E+16 -1.71 12250 ! 100 torr 300.-2500.CH4 ! CCC.+O2 = CCCHO+OH 6.79E+20 -2.85 16506 !(1.0 atm 600.-2500.CH4 ) !! CCC.+O2 = CCCHO +OH 1.60E+25 -3.99 22184 ! 10. atm 600.-2500.CH4 !! CCC.+O2 = CC.COOH 2.18E+52 -12.95 16324 ! 100 torr 600.-2100.CH4 ! CCC.+O2 = CC.COOH 3.21E+55 -13.46 21915 !(1.0 atm 600.-2100.CH4 ) !! CCC.+O2 = CC.COOH 2.47E+50 -11.54 24612 ! 10. atm 600.-2500.CH4 !! CCC.+O2 = C*CC+HO2 4.42E+34 -6.87 12406 ! 100 torr 600.-2100.CH4 ! CCC.+O2 = C*CC+HO2 4.10E+40 -8.44 19578 !(1.0 atm 600.-2100.CH4 ) !! CCC.+O2 = C*CC+HO2 1.10E+39 -7.79 24711 ! 10. atm 600.-2500.CH4 !! CCC.+O2 = C2H4+CH2O+OH 2.19E+32 -5.97 23061 ! 100 torr 600.-2500.CH4 ! CCC.+O2 = C2H4+CH2O+OH 8.67E+32 -6.04 27275 !(1.0 atm 600.-2500.CH4 ) !! CCC.+O2 = C2H4+CH2O+OH 1.44E+26 -4.06 28518 ! 10. atm 600.-2500.CH4 !! CCCO. = CCCHO +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! CCCO. = CCCHO +H 1.34E+34 -6.72 26252 ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! CCCO. = CCCHO +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! CCCO. = C2H5 +CH2O 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 !! CCCO. = C2H5 +CH2O 4.85E+39 -8.53 24973 ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 !! CCCO. = C2H5 +CH2O 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! CCCOO. = C*CC+HO2 1.85E+66 -16.48 45608 ! 100 torr 600.-2500.CH4 ! CCCOO. = C*CC+HO2 5.25E+71 -17.65 53511 !(1.0 atm 900.-2100.CH4 ) !! CCCOO. = C*CC+HO2 5.66E+61 -14.47 50925 ! 10. atm 900.-2100.CH4 !! CCCOO. = CCCHO+OH 7.27E+50 -12.22 50688 ! 100 torr 600.-2100.CH4 ! CCCOO. = CCCHO+OH 4.76E+50 -11.8 52865 !(1.0 atm 600.-2500.CH4 ) !! CCCOO. = CCCHO+OH 2.99E+49 -11.09 55015 ! 10. atm 600.-2500.CH4 !! CC.COOH = CCCOO. 1.19E+33 -7.49 17857 ! 100 torr 600.-2100.CH4 ! CC.COOH = CCCOO. 4.71E+33 -7.3 20534 !(1.0 atm 600.-2500.CH4 ) !! CC.COOH = CCCOO. 1.87E+31 -6.25 21926 ! 10. atm 600.-2500.CH4 !! CC.COOH = C*CC+HO2 5.72E+34 -7.43 18362 ! 100 torr 600.-2100.CH4 ! CC.COOH = C*CC+HO2 1.39E+35 -7.18 20817 !(1.0 atm 300.-2500.CH4 ) !! CC.COOH = C*CC+HO2 1.84E+33 -6.28 22529 ! 10. atm 600.-2500.CH4 !! CC.C+O2 = C2COO. 4.89E+61 -15.34 17658 ! 100 torr 600.-2100.CH4 ! CC.C+O2 = C2COO. 2.66E+57 -13.76 17830 !(1.0 atm 600.-2500.CH4 ) !! CC.C+O2 = C2COO. 3.55E+52 -12.02 17828 ! 10. atm 600.-2500.CH4 !! CC.C+O2 = C2CO.+O 2.49E+14 -0.58 27483 ! 100 torr 300.-2500.CH4 ! CC.C+O2 = C2CO.+O 2.84E+15 -0.87 28422 !(1.0 atm 300.-2500.CH4 ) !! CC.C+O2 = C2CO.+O 1.23E+16 -1.01 29966 ! 10. atm 300.-2500.CH4 !! CC.C+O2 = OH+CC*OC 3.73E+18 -2.36 11419 ! 100 torr 300.-2500.CH4 ! CC.C+O2 = OH+CC*OC 1.93E+18 -2.22 12720 !(1.0 atm 300.-2500.CH4 ) !! CC.C+O2 = OH+CC*OC 2.34E+26 -4.4 20893 ! 10. atm 600.-2500.CH4 !! CC.C+O2 = C2.COOH 1.26E+60 -14.92 21733 ! 100 torr 600.-2100.CH4 ! CC.C+O2 = C2.COOH 8.22E+57 -13.87 25377 !(1.0 atm 600.-2500.CH4 ) !! CC.C+O2 = C2.COOH 2.79E+50 -11.34 26745 ! 10. atm 600.-2500.CH4 !! CC.C+O2 = C*CC+HO2 4.78E+36 -7.37 16516 ! 100 torr 600.-2100.CH4 ! CC.C+O2 = C*CC+HO2 6.68E+39 -8.1 23007 !(1.0 atm 600.-2500.CH4 ) !! CC.C+O2 = C*CC+HO2 7.42E+37 -7.39 28077 ! 10. atm 600.-2500.CH4 !! CC.C+O2 = CH3+C*COOH 7.30E+22 -3.31 18328 ! 100 torr 300.-2500.CH4 ! CC.C+O2 = CH3+C*COOH 2.31E+28 -4.77 24554 !(1.0 atm 600.-2500.CH4 ) !! CC.C+O2 = CH3+C*COOH 5.16E+30 -5.28 31402 ! 10. atm 600.-2500.CH4 !! C2CO. = CC*OC +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C2CO. = CC*OC +H 1.34E+34 -6.72 26252 ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C2CO. = CC*OC +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C2CO. = CH3CHO +CH3 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 !! C2CO. = CH3CHO +CH3 4.85E+39 -8.53 24973 ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 !! C2CO. = CH3CHO +CH3 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C2COO. = C*CC+HO2 7.47E+65 -16.36 47815 ! 100 torr 600.-2500.CH4 ! C2COO. = C*CC+HO2 7.10E+61 -14.9 47943 !(1.0 atm 600.-2500.CH4 ) !! C2COO. = C*CC+HO2 6.49E+64 -15.31 55043 ! 10. atm 900.-2100.CH4 !! C2COO. = OH+CC*OC 1.34E+55 -13.55 50884 ! 100 torr 600.-2100.CH4 ! C2COO. = OH+CC*OC 6.24E+56 -13.67 54187 !(1.0 atm 600.-2100.CH4 ) !! C2COO. = OH+CC*OC 3.88E+51 -11.8 54151 ! 10. atm 600.-2500.CH4 !! C2.COOH = C2COO. 2.00E+42 -9.73 25416 ! 100 torr 600.-2500.CH4 ! C2.COOH = C2COO. 1.10E+40 -8.76 26633 !(1.0 atm 600.-2500.CH4 ) !! C2.COOH = C2COO. 5.35E+26 -4.66 21395 ! 10. atm 600.-2100.CH4 !! C2.COOH = C*CC+HO2 1.06E+41 -9.07 27016 ! 100 torr 600.-2500.CH4 ! C2.COOH = C*CC+HO2 2.54E+40 -8.56 29152 !(1.0 atm 600.-2500.CH4 ) !! C2.COOH = C*CC+HO2 2.77E+28 -4.83 24768 ! 10. atm 600.-2100.CH4 !! C2.COOH = CH3+C*COOH 2.64E+33 -6.71 36399 ! 100 torr 300.-2500.CH4 ! C2.COOH = CH3+C*COOH 5.93E+36 -7.34 40110 !(1.0 atm 600.-2500.CH4 ) !! C2.COOH = CH3+C*COOH 8.41E+32 -5.9 40442 ! 10. atm 600.-2500.CH4 !! C*CC. + O2 = C*CCOO. 2.74E+20 -3.82 -6467 ! 0.1 atm, 1000-2500 K, 3% err, 1.00 x C3H8 ! C*CC. + O2 = C*CCOO. 5.16E+24 -4.68 -2739 ! 1.0 atm, 1000-2500 K, 3% err, 1.00 x C3H8 !! C*CC. + O2 = C*CCOO. 2.56E+30 -5.91 3242 ! 10. atm, 1000-2500 K, 3% err, 1.00 x C3H8 !! C*CC. + O2 = C*CCO. +O 5.61E+50 -10.1 81583 ! 0.1 atm, 1000-2500 K, 17% err, 1.00 x C3H8 ! C*CC. + O2 = C*CCO. +O 5.92E+50 -10.11 81611 ! 1.0 atm, 1000-2500 K, 17% err, 1.00 x C3H8 !! C*CC. + O2 = C*CCO. +O 9.75E+50 -10.16 81867 ! 10. atm, 1000-2500 K, 17% err, 1.00 x C3H8 !! C*CC. + O2 = C*CCHO +OH 2.31E+13 -0.44 22948 ! 0.1 atm, 1000-2500 K, 0% err, 1.00 x C3H8 ! C*CC. + O2 = C*CCHO +OH 2.56E+13 -0.45 23001 ! 1.0 atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CC. + O2 = C*CCHO +OH 6.16E+13 -0.55 23469 ! 10. atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CC. + O2 = CYCC.COO 8.47E+27 -6.12 -3393 ! 0.1 atm, 1000-2500 K, 4% err, 1.00 x C3H8 ! C*CC. + O2 = CYCC.COO 1.47E+34 -7.5 3224 ! 1.0 atm, 1000-2500 K, 4% err, 1.00 x C3H8 !! C*CC. + O2 = CYCC.COO 1.57E+41 -9.02 13098 ! 10. atm, 1000-2500 K, 3% err, 1.00 x C3H8 !! C*CC. + O2 = O*CCCO. 1.90E+18 -3.38 21307 ! 0.1 atm, 1000-2500 K, 0% err, 1.00 x C3H8 ! C*CC. + O2 = O*CCCO. 3.49E+19 -3.45 21630 ! 1.0 atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CC. + O2 = O*CCCO. 3.20E+22 -3.96 24135 ! 10. atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CC. + O2 = C*C*C +HO2 2.59E+13 -0.79 19845 ! 0.1 atm, 1000-2500 K, 1% err, 1.00 x C3H8 ! C*CC. + O2 = C*C*C +HO2 4.77E+18 -2.17 26491 ! 1.0 atm, 1000-2500 K, 2% err, 1.00 x C3H8 !! C*CC. + O2 = C*C*C +HO2 3.06E+18 -2.03 31225 ! 10. atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CCO. = C*CCHO +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! C*CCO. = C*CCHO +H 1.34E+34 -6.72 26252 ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C*CCO. = C*CCHO +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C*CCOO. = CYCC.COO 3.21E+25 -5.41 4491 ! 0.1 atm, 1000-2500 K, 7% err, 1.00 x C3H8 ! C*CCOO. = CYCC.COO 7.09E+30 -6.54 10203 ! 1.0 atm, 1000-2500 K, 6% err, 1.00 x C3H8 !! C*CCOO. = CYCC.COO 4.24E+36 -7.75 17718 ! 10. atm, 1000-2500 K, 5% err, 1.00 x C3H8 !! C*CCOO. = C*CC.OOH 2.29E+21 -3.77 38037 ! 0.1 atm, 1000-2500 K, 1% err, 1.00 x C3H8 ! C*CCOO. = C*CC.OOH 2.45E+22 -3.78 38073 ! 1.0 atm, 1000-2500 K, 1% err, 1.00 x C3H8 !! C*CCOO. = C*CC.OOH 4.57E+23 -3.85 38412 ! 10. atm, 1000-2500 K, 1% err, 1.00 x C3H8 !! C*CC.OOH = C*CCHO +OH 3.13E+13 -1.55 586 ! 0.1 atm, 1000-2500 K, 0% err, 1.00 x C3H8 ! C*CC.OOH = C*CCHO +OH 3.15E+14 -1.55 589 ! 1.0 atm, 1000-2500 K, 0% err, 1.00 x C3H8 !! C*CC.OOH = C*CCHO +OH 3.30E+15 -1.55 626 ! 10. atm, 1000-2500 K, 0% err, 1.00 x C3H8 ! CYCC.COO = O*CCCO. 7.17E+30 -5.67 41062 !(1.0 atm 300.-2500.CH4 ) !! O*CCCO. = C.CHO +CH2O 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 ! O*CCCO. = C.CHO +CH2O 4.85E+39 -8.53 24973 ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 !! O*CCCO. = C.CHO +CH2O 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 !! C*C.C+O2 = C*C*O+CH3+O 9.62E+11 0.07 -230 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (VINYL) ! C*C.C+O2 = C*C*O+CH3+O 2.23E+12 -0.03 187 !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (VINYL) !! C*C.C+O2 = C*C*O+CH3+O 1.07E+13 -0.19 1339 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (VINYL) !! C*C.C + O2 = CH3C.*O + CH2O 5.67E+17 -1.79 1141 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (FASTER VIN ! C*C.C + O2 = CH3C.*O + CH2O 1.18E+18 -1.87 1567 !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (FASTER VINYL CHANNEL) !! C*C.C + O2 = CH3C.*O + CH2O 4.18E+18 -2 2858 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (FASTER VINYL CHANNEL) !! C*C.C + O2 = C#CC + HO2 5.13E+05 1.65 -771 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL CHA ! C*C.C + O2 = C#CC + HO2 1.37E+06 1.53 -351 !1.00E+00 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL CHANNEL) !! C*C.C + O2 = C#CC + HO2 1.29E+07 1.28 857 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! *********************************C4********************************* ! CCCC.+ O2 = CCCCOO. 2.17E+67 -16.93 20889 ! 100 torr 600.-2100.CH4 CCCC.+O2=CCCCOO. 1.06E+61 -14.76 20106. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+ O2 = CCCCOO. 2.04E+67 -16.09 29290 ! 10. atm 900.-2100.CH4 ! CCCC.+ O2 = CCCCO.+O 4.71E+15 -0.84 27099 ! 100 torr 300.-2500.CH4 CCCC.+O2=CCCCO.+O 1.23E+17 -1.20 28847. !(1.0 atm 300.-2500.CH4 ) ! CCCC.+ O2 = CCCCO.+O 1.64E+22 -2.57 34454 ! 10. atm 600.-2500.CH4 ! CCCC.+ O2 = OH +CCCCHO 3.50E+17 -1.99 16487 ! 100 torr 300.-2500.CH4 CCCC.+O2=OH+CCCCHO 2.25E+23 -3.56 22064. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+ O2 = OH +CCCCHO 6.35E+27 -4.71 28027 ! 10. atm 600.-2500.CH4 ! CCCC.+ O2 = C.CCCOOH 8.46E+68 -17.43 31506 ! 100 torr 600.-2500.CH4 CCCC.+O2=C.CCCOOH 6.28E+60 -14.79 31559. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+ O2 = C.CCCOOH 2.38E+56 -13.14 36540 ! 10. atm 900.-2100.CH4 ! CCCC.+ O2 = C2H4+C.COOH 6.96E+43 -9.41 32386 ! 100 torr 600.-2500.CH4 CCCC.+O2=C2H4+C.COOH 1.29E+41 -8.51 35650. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+ O2 = C2H4+C.COOH 6.07E+28 -4.9 34386 ! 10. atm 600.-2100.CH4 ! CCCC.+O2 = CC.CCOOH 2.77E+63 -15.61 23546 ! 100 torr 600.-2500.CH4 CCCC.+O2=CC.CCOOH 1.32E+59 -14.03 25793. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+O2 = CC.CCOOH 5.98E+55 -12.74 30731 ! 10. atm 900.-2100.CH4 ! CCCC.+O2 = C*CC+CH2O+OH 1.10E+37 -7.3 24929 ! 100 torr 600.-2500.CH4 CCCC.+O2=C*CC+CH2O+OH 9.91E+36 -7.17 29442. !(1.0 atm 600.-2500.CH4 ) ! CCCC.+O2 = C*CC+CH2O+OH 1.32E+29 -4.89 30328 ! 10. atm 600.-2500.CH4 ! CCCC.+O2 = CCC.COOH 9.01E+47 -11.79 12358 ! 100 torr 900.-2100.CH4 CCCC.+O2=CCC.COOH 5.88E+62 -15.52 27290. !(1.0 atm 600.-2100.CH4 ) ! CCCC.+O2 = CCC.COOH 5.47E+55 -13.03 29300 ! 10. atm 600.-2500.CH4 ! CCCC.+O2 = C*CCC+HO2 2.43E+27 -4.86 7220 ! 100 torr 900.-2100.CH4 CCCC.+O2=C*CCC+HO2 1.21E+47 -10.23 25303. !(1.0 atm 600.-2100.CH4 ) ! CCCC.+O2 = C*CCC+HO2 8.70E+43 -9.12 30012 ! 10. atm 600.-2500.CH4 ! CCCCO. = CCCCHO +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 CCCCO.=CCCCHO+H 1.34E+34 -6.72 26252. ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCCCO. = CCCCHO +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCCCO. = CCC. +CH2O 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 CCCCO.=CCC.+CH2O 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! CCCCO. = CCC. +CH2O 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCCCOO. = CC.CCOOH 1.66E+08 0 3460 ! 100 T 900.-1500.CH4 POOR FIT CCCCOO.=CC.CCOOH 3.27E+09 0.00 8410. !(1 A 900.-1500.CH4 POOR FIT) ! CCCCOO. = CC.CCOOH 2.79E+67 -16.23 49659 ! 10. atm 900.-2100.CH4 ! CCCCOO. = CCC.COOH 1.42E+71 -18.01 48164 ! 100 torr 600.-2100.CH4 CCCCOO.=CCC.COOH 4.35E+09 0.00 13100. !(1 A 900.-1500.CH4 POOR FIT) ! CCCCOO. = CCC.COOH 6.72E+68 -16.53 55771 ! 10. atm 900.-2100.CH4 ! CCC.COOH = C*CCC+HO2 1.54E+26 -5.03 11873 ! 100 torr 900.-2100.CH4 CCC.COOH=C*CCC+HO2 3.52E+41 -8.97 25453. !(1.0 atm 900.-2100.CH4 ) ! CCC.COOH = C*CCC+HO2 1.38E+35 -6.76 24727 ! 10. atm 600.-2500.CH4 ! CC.CCOOH = C*CC+CH2O+OH 2.52E+39 -8.16 41708 ! 100 torr 600.-2500.CH4 CC.CCOOH=C*CC+CH2O+OH 2.64E+40 -8.08 46342. !(1.0 atm 900.-2100.CH4 ) ! CC.CCOOH = C*CC+CH2O+OH 3.77E+18 -1.72 33329 ! 10. atm 600.-2100.CH4 ! C.CCCOOH = CCCCOO. 2.72E+63 -15.59 45030 ! 100 torr 900.-2100.CH4 C.CCCOOH=CCCCOO. 5.45E+45 -10.33 36109. !(1.0 atm 900.-2100.CH4 ) ! C.CCCOOH = CCCCOO. 1.58E+17 -2.14 18016 ! 10. atm 600.-2100.CH4 ! C.CCCOOH = C2H4+C.COOH 1.11E+52 -11.71 47087 ! 100 torr 600.-2500.CH4 C.CCCOOH=C2H4+C.COOH 1.02E+53 -11.59 52697. !(1.0 atm 900.-2100.CH4 ) ! C.CCCOOH = C2H4+C.COOH 2.14E+23 -3.01 34601 ! 10. atm 600.-2100.CH4 ! CCC.C+O2 = CCOO.CC 7.97E+54 -13.68 9951 ! 100 torr 900.-2100.CH4 CCC.C+O2=CCOO.CC 4.25E+66 -16.59 21578. !(1.0 atm 600.-2100.CH4 ) ! CCC.C+O2 = CCOO.CC 5.45E+58 -13.93 20187 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = CCO.CC+O 4.24E+12 -0.14 28466 ! 100 torr 300.-2500.CH4 CCC.C+O2=CCO.CC+O 2.78E+14 -0.64 29977. !(1.0 atm 300.-2500.CH4 ) ! CCC.C+O2 = CCO.CC+O 1.89E+15 -0.83 31755 ! 10. atm 300.-2500.CH4 ! CCC.C+O2 = OH+CCC*OC 1.04E+17 -2.09 15100 ! 100 torr 300.-2500.CH4 CCC.C+O2=OH+CCC*OC 3.86E+17 -2.20 16725. !(1.0 atm 300.-2500.CH4 ) ! CCC.C+O2 = OH+CCC*OC 1.26E+26 -4.51 24885 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = CCOOHC.C 1.75E+51 -12.74 12533 ! 100 torr 900.-2100.CH4 CCC.C+O2=CCOOHC.C 2.58E+66 -16.54 29054. !(1.0 atm 600.-2100.CH4 ) ! CCC.C+O2 = CCOOHC.C 5.64E+54 -12.77 28378 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = CC*CC +HO2 7.97E+25 -4.6 6444 ! 100 torr 900.-2100.CH4 CCC.C+O2=CC*CC+HO2 5.90E+46 -10.28 26206. !(1.0 atm 600.-2100.CH4 ) ! CCC.C+O2 = CC*CC +HO2 2.58E+40 -8.28 29106 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = C.COOHCC 4.21E+41 -10.21 7505 ! 100 torr 900.-2100.CH4 CCC.C+O2=C.COOHCC 3.51E+55 -13.69 21748. !(1.0 atm 900.-2100.CH4 ) ! CCC.C+O2 = C.COOHCC 8.54E+56 -13.53 30435 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = C*CCC +HO2 1.15E+20 -2.97 4024 ! 100 torr 900.-2100.CH4 CCC.C+O2=C*CCC+HO2 1.07E+32 -6.21 15760. !(1.0 atm 900.-2100.CH4 ) ! CCC.C+O2 = C*CCC +HO2 2.68E+42 -8.87 30536 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = CCOOHCC. 2.84E+69 -17.74 27132 ! 100 torr 600.-2500.CH4 CCC.C+O2=CCOOHCC. 1.66E+65 -16.17 29572. !(1.0 atm 600.-2500.CH4 ) ! CCC.C+O2 = CCOOHCC. 1.78E+53 -12.43 27887 ! 10. atm 600.-2500.CH4 ! CCC.C+O2 = C2H4+CH3CHO+OH 7.64E+41 -8.96 25484 ! 100 torr 600.-2500.CH4 CCC.C+O2=C2H4+CH3CHO+OH 8.06E+42 -9.12 30722. !(1.0 atm 600.-2500.CH4 ) ! CCC.C+O2 = C2H4+CH3CHO+OH 2.52E+36 -7.16 32758 ! 10. atm 600.-2500.CH4 ! CCO.CC = CCC*OC +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 CCO.CC=CCC*OC+H 1.34E+34 -6.72 26252. ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCO.CC = CCC*OC +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCO.CC = C2H5 +CH3CHO 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 CCO.CC=C2H5+CH3CHO 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! CCO.CC = C2H5 +CH3CHO 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCOO.CC = CCOOHCC. 1.00E+07 0 4210 ! 100T 900.-1500.CH4--POOR FIT CCOO.CC=CCOOHCC. 2.51E+08 0.00 9340. !(1A 900.-1500.CH4--POOR FIT) ! CCOO.CC = CCOOHCC. 1.90E+75 -18.71 57173 ! 10. atm 900.-1800.CH4 ! CCOO.CC = CCOOHC.C 3.22E+07 0 4950 ! 100T 900.-1500.CH4-POOR FIT CCOO.CC=CCOOHC.C 1.82E+71 -17.88 49257. !(1.0 atm 600.-2100.CH4 ) ! CCOO.CC = CCOOHC.C 4.44E+71 -17.5 55415 ! 10. atm 900.-1500.CH4 ! CCOOHCC. = C2H4+CH3CHO+OH 9.34E+48 -10.98 41024 ! 100 torr 600.-2500.CH4 CCOOHCC.=C2H4+CH3CHO+OH 5.66E+53 -11.95 48454. !(1.0 atm 900.-2100.CH4 ) ! CCOOHCC. = C2H4+CH3CHO+OH 3.74E+36 -6.79 40353 ! 10. atm 900.-2100.CH4 ! CCOOHC.C = CC*CC+HO2 5.86E+43 -9.84 27905 ! 100 torr 600.-2100.CH4 CCOOHC.C=CC*CC+HO2 2.21E+39 -8.22 28087. !(1.0 atm 600.-2500.CH4 ) ! CCOOHC.C = CC*CC+HO2 5.10E+29 -5.17 25002 ! 10. atm 600.-2500.CH4 ! C.COOHCC = CCOO.CC 1.35E+29 -6.39 14296 ! 100 torr 900.-2100.CH4 C.COOHCC=CCOO.CC 8.37E+38 -8.72 24914. !(1.0 atm 600.-2500.CH4 ) ! C.COOHCC = CCOO.CC 2.28E+33 -6.78 24516 ! 10. atm 600.-2500.CH4 ! C.COOHCC = C*CCC+HO2 4.04E+29 -5.97 15160 ! 100 torr 900.-2100.CH4 C.COOHCC=C*CCC+HO2 1.26E+40 -8.50 26079. !(1.0 atm 600.-2500.CH4 ) ! C.COOHCC = C*CCC+HO2 1.73E+35 -6.76 26100 ! 10. atm 600.-2500.CH4 ! C3C.+O2 = C3COO. 9.86E+59 -15.02 14149 ! 100 torr 900.-2100.CH4 C3C.+O2=C3COO. 7.27E+66 -16.56 22439. !(1.0 atm 600.-2100.CH4 ) ! C3C.+O2 = C3COO. 1.12E+58 -13.66 20430 ! 10. atm 600.-2500.CH4 ! C3C.+O2 = C3CO.+O 8.84E+13 -0.54 27996 ! 100 torr 300.-2500.CH4 C3C.+O2=C3CO.+O 7.95E+15 -1.07 29819. !(1.0 atm 300.-2500.CH4 ) ! C3C.+O2 = C3CO.+O 7.53E+19 -2.13 34170 ! 10. atm 600.-2500.CH4 ! C3C.+O2 = C3.COOH 6.04E+54 -13.66 15174 ! 100 torr 900.-2100.CH4 C3C.+O2=C3.COOH 1.61E+70 -17.52 31620. !(1.0 atm 600.-2100.CH4 ) ! C3C.+O2 = C3.COOH 4.24E+59 -14.04 31784 ! 10. atm 600.-2500.CH4 ! C3C.+O2 = C2C*C+HO2 1.21E+27 -4.75 7792 ! 100 torr 900.-2100.CH4 C3C.+O2=C2C*C+HO2 5.02E+49 -10.92 28468. !(1.0 atm 600.-2100.CH4 ) ! C3C.+O2 = C2C*C+HO2 1.90E+45 -9.44 32703 ! 10. atm 600.-2500.CH4 ! C3C.+O2 = C2CYC2O+OH 8.70E+21 -3.49 8105 ! 100 torr 900.-2100.CH4 C3C.+O2=C2CYC2O+OH 1.69E+44 -9.59 28030. !(1.0 atm 600.-2100.CH4 ) ! C3C.+O2 = C2CYC2O+OH 6.27E+41 -8.68 33302 ! 10. atm 600.-2500.CH4 ! C3CO. = CC*OC +CH3 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 C3CO.=CC*OC+CH3 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! C3CO. = CC*OC +CH3 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! C3COO. = C3.COOH 3.13E+08 0 8640 ! 100T 900.-1500CH4POOR FIT C3COO.=C3.COOH 8.11E+09 0.00 13800. !(1A 900.-1500.CH4-POOR FIT ) ! C3COO. = C3.COOH 5.26E+74 -18.12 60314 ! 10. atm 900.-2100.CH4 ! C3COO. = C3CO.+O 3.76E+37 -8.06 63223 ! 100 torr 600.-2500.CH4 C3COO.=C3CO.+O 5.78E+41 -8.96 66271. !(1.0 atm 600.-2500.CH4 ) ! C3COO. = C3CO.+O 6.45E+47 -10.3 71874 ! 10. atm 600.-2500.CH4 ! C3.COOH = C2C*C+HO2 1.04E+47 -10.75 30366 ! 100 torr 600.-2100.CH4 C3.COOH=C2C*C+HO2 3.34E+43 -9.39 31118. !(1.0 atm 600.-2500.CH4 ) ! C3.COOH = C2C*C+HO2 6.15E+35 -6.85 29360 ! 10. atm 600.-2500.CH4 ! C3.COOH = C2CYC2O+OH 3.11E+42 -9.65 32359 ! 100 torr 600.-2100.CH4 C3.COOH=C2CYC2O+OH 1.53E+41 -8.90 34254. !(1.0 atm 600.-2500.CH4 ) ! C3.COOH = C2CYC2O+OH 1.39E+35 -6.83 33532 ! 10. atm 600.-2500.CH4 ! C*CCC.+O2 = C*CCCOO. 4.25E+48 -11.63 11775 !(100 TORR 600.-2500.CH4 ) C*CCC.+O2=C*CCCOO. 6.02E+49 -11.66 13427. !(1.0 atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CCCOO. 2.18E+50 -11.46 16096 !(10. atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CCCO.+O 2.48E+14 -0.57 29318 !(100 TORR 300.-2500.CH4 ) C*CCC.+O2=C*CCCO.+O 5.16E+14 -0.65 29835. !(1.0 atm 300.-2500.CH4 ) ! C*CCC.+O2 = C*CCCO.+O 1.42E+15 -0.74 31063 !(10. atm 300.-2500.CH4 ) ! C*CCC.+O2 = CCO.CCHO 2.23E+36 -7.35 10510 !(100 TORR 600.-2500.CH4 ) C*CCC.+O2=CCO.CCHO 1.71E+37 -7.56 12417. !(1.0 atm 600.-2500.CH4 ) ! C*CCC.+O2 = CCO.CCHO 2.61E+38 -7.81 15954 !(10. atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CC.COOH 5.06E+60 -14.84 19466 !(100 TORR 600.-2500.CH4 ) C*CCC.+O2=C*CC.COOH 3.63E+59 -14.16 22323. !(1.0 atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CC.COOH 2.23E+59 -13.68 29122 !(10. atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CC*C+HO2 7.56E+38 -7.86 16796 !(100 TORR 600.-2500.CH4 ) C*CCC.+O2=C*CC*C+HO2 4.38E+40 -8.25 21529. !(1.0 atm 600.-2500.CH4 ) ! C*CCC.+O2 = C*CC*C+HO2 1.46E+35 -6.59 23764 !(10. atm 600.-2500.CH4 ) ! C*CCCO. = C*CC. +CH2O 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 C*CCCO.=C*CC.+CH2O 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! C*CCCO. = C*CC. +CH2O 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CCO.CCHO = CH3CHO +C.CHO 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 CCO.CCHO=CH3CHO+C.CHO 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! CCO.CCHO = CH3CHO +C.CHO 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! C*CCCOO. = CCO.CCHO 2.16E+52 -12.82 26969 ! 100 torr 600.-2500.CH4 C*CCCOO.=CCO.CCHO 1.27E+55 -13.27 30972. !(1.0 atm 600.-2500.CH4 ) ! C*CCCOO. = CCO.CCHO 2.11E+61 -14.56 40372 ! 10. atm 900.-2100.CH4 ! C*CCCOO. = C*CC.COOH 2.81E+52 -12.69 27640 ! 100 torr 600.-2500.CH4 C*CCCOO.=C*CC.COOH 3.43E+55 -13.22 31772. !(1.0 atm 600.-2500.CH4 ) ! C*CCCOO. = C*CC.COOH 1.20E+62 -14.61 41300 ! 10. atm 900.-2100.CH4 ! C*CC.COOH = C*CC*C+HO2 4.31E+41 -9.05 35453 ! 100 torr 600.-2500.CH4 C*CC.COOH=C*CC*C+HO2 1.74E+38 -7.77 35957. !(1.0 atm 600.-2500.CH4 ) ! C*CC.COOH = C*CC*C+HO2 4.59E+23 -3.33 29741 ! 10. atm 600.-2100.CH4 ! C*CC.C+O2 = CC*CCOO. 2.94E+16 -2.9 -11239 ! 100 torr 900.-2100.CH4 C*CC.C+O2=CC*CCOO. 3.61E+21 -4.04 -7376. !(1.0 atm 900.-2100.CH4 ) ! C*CC.C+O2 = CC*CCOO. 5.47E+40 -9.04 8246 ! 10. atm 600.-2100.CH4 ! C*CC.C+O2 = CC*CCO.+O 4.32E+27 -3.99 58012 ! 100 torr 900.-2100.CH4 C*CC.C+O2=CC*CCO.+O 4.55E+27 -4.00 58034. !(1.0 atm 900.-2100.CH4 ) ! C*CC.C+O2 = CC*CCO.+O 6.95E+27 -4.05 58216 ! 10. atm 900.-2100.CH4 ! C*CC.C+O2 = CC*CCHO+OH 2.86E+11 -0.1 19028 ! 100 torr 300.-2500.CH4 C*CC.C+O2=CC*CCHO+OH 5.94E+11 -0.19 19273. !(1.0 atm 300.-2500.CH4 ) ! C*CC.C+O2 = CC*CCHO+OH 1.49E+13 -0.57 20476 ! 10. atm 300.-2500.CH4 ! C*CC.C+O2 = C.C*CCOOH 8.11E+46 -11.16 14466 ! 100 torr 600.-2500.CH4 C*CC.C+O2=C.C*CCOOH 6.41E+41 -9.38 14636. !(1.0 atm 600.-2500.CH4 ) ! C*CC.C+O2 = C.C*CCOOH 5.59E+33 -6.78 13755 ! 10. atm 600.-2500.CH4 ! C*CC.C+O2 = C*CC*C+HO2 5.57E+29 -5.29 18614 ! 100 torr 600.-2500.CH4 C*CC.C+O2=C*CC*C+HO2 1.39E+28 -4.75 20876. !(1.0 atm 600.-2500.CH4 ) ! C*CC.C+O2 = C*CC*C+HO2 2.47E+19 -2.21 19525 ! 10. atm 600.-2500.CH4 ! C*CC.C+O2 = C*CCOO.C 1.55E+21 -4.24 -9415 ! 100 torr 900.-2100.CH4 C*CC.C+O2=C*CCOO.C 5.93E+27 -5.79 -4014. !(1.0 atm 900.-2100.CH4 ) ! C*CC.C+O2 = C*CCOO.C 5.69E+45 -10.43 11341 ! 10. atm 600.-2100.CH4 ! C*CC.C+O2 = C*CCO.C+O 6.13E+25 -3.47 53153 ! 100 torr 900.-2100.CH4 C*CC.C+O2=C*CCO.C+O 6.75E+25 -3.48 53193. !(1.0 atm 900.-2100.CH4 ) ! C*CC.C+O2 = C*CCO.C+O 1.43E+26 -3.57 53512 ! 10. atm 900.-2100.CH4 ! C*CC.C+O2 = CCYCC.COO 2.22E+36 -8.57 1735 ! 100 torr 900.-2100.CH4 C*CC.C+O2=CCYCC.COO 1.33E+51 -12.31 16240. !(1.0 atm 600.-2100.CH4 ) ! C*CC.C+O2 = CCYCC.COO 2.49E+46 -10.52 18690 ! 10. atm 600.-2500.CH4 ! C*CC.C+O2 = CC*OCCO. 1.28E+16 -1.41 18935 ! 100 torr 300.-2500.CH4 C*CC.C+O2=CC*OCCO. 1.17E+17 -1.64 20768. !(1.0 atm 300.-2500.CH4 ) ! C*CC.C+O2 = CC*OCCO. 8.70E+21 -2.91 27302 ! 10. atm 600.-2500.CH4 ! C*CC.C+O2 = CC*C.COOH 4.29E+40 -9.67 27091 ! 100 torr 600.-2100.CH4 C*CC.C+O2=CC*C.COOH 1.87E+37 -8.35 27901. !(1.0 atm 600.-2500.CH4 ) ! C*CC.C+O2 = CC*C.COOH 2.61E+30 -6.05 26976 ! 10. atm 600.-2500.CH4 ! C*CC.C+O2 = C*C*CC+HO2 7.20E+18 -2.39 25446 ! 100 torr 300.-2500.CH4 C*CC.C+O2=C*C*CC+HO2 2.42E+23 -3.58 30985. !(1.0 atm 600.-2500.CH4 ) ! C*CC.C+O2 = C*C*CC+HO2 4.26E+27 -4.63 39075 ! 10. atm 900.-2100.CH4 ! CC*CCO. = CC*CCHO +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 CC*CCO.=CC*CCHO+H 1.34E+34 -6.72 26252. ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CC*CCO. = CC*CCHO +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! C*CCO.C = C*CC*OC +H 3.42E+32 -6.57 25475 ! 0.1 atm, SAME AS CCO., 2% err, 1.00 x C3H8 C*CCO.C=C*CC*OC+H 1.34E+34 -6.72 26252. ! 1.0 atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! C*CCO.C = C*CC*OC +H 1.13E+37 -7.21 29417 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CC*OCCO. = CC*OC. +CH2O 2.78E+37 -8.23 22391 ! 0.1 atm, SAME AS CCO., 4% err, 1.00 x C3H8 CC*OCCO.=CC*OC.+CH2O 4.85E+39 -8.53 24973. ! 1.0 atm, SAME AS CCO., 3% err, 1.00 x C3H8 ! CC*OCCO. = CC*OC. +CH2O 5.22E+40 -8.46 28335 ! 10. atm, SAME AS CCO., 2% err, 1.00 x C3H8 ! CC*CCOO. = C.C*CCOOH 1.20E+15 -2.75 972 ! 100 torr 900.-2100.CH4 CC*CCOO.=C.C*CCOOH 7.00E+21 -4.35 6437. !(1.0 atm 900.-2100.CH4 ) ! CC*CCOO. = C.C*CCOOH 1.45E+42 -9.65 23313 !(10. atm 600.-2100.CH4 ) ! CC*CCOO. = CC*C.COOH 1.20E+22 -4.54 32082 ! 100 torr 600.-2500.CH4 CC*CCOO.=CC*C.COOH 1.56E+23 -4.61 32292. !(1.0 atm 600.-2500.CH4 ) ! CC*CCOO. = CC*C.COOH 6.76E+25 -5.05 33818 !(10. atm 600.-2500.CH4 ) ! C.C*CCOOH = C*CC*C+HO2 1.73E+44 -9.78 33971 ! 100 torr 600.-2500.CH4 C.C*CCOOH=C*CC*C+HO2 4.65E+39 -8.16 33799. !(1.0 atm 600.-2500.CH4 ) ! C.C*CCOOH = C*CC*C+HO2 2.33E+24 -3.52 27164 ! 10. atm 600.-2100.CH4 ! C*CCOO.C = C*CC*C+HO2 4.37E+25 -5.45 26908 ! 100 torr 600.-2500.CH4 C*CCOO.C=C*CC*C+HO2 1.12E+28 -5.87 28287. !(1.0 atm 600.-2500.CH4 ) ! C*CCOO.C = C*CC*C+HO2 2.28E+36 -7.9 34199 ! 10. atm 600.-2100.CH4 ! CCYCC.COO = CC*OCCO. 4.15E+32 -6.39 41476 ! 100 torr 300.-2500.CH4 CCYCC.COO=CC*OCCO. 9.27E+32 -6.20 42477. !(1.0 atm 300.-2500.CH4 ) ! CCYCC.COO = CC*OCCO. 1.14E+35 -6.42 46329 ! 10. atm 600.-2500.CH4 ! CC*C.COOH = C*C*CC+HO2 7.68E+41 -9.34 25991 ! 100 torr 600.-2100.CH4 CC*C.COOH=C*C*CC+HO2 1.31E+39 -8.19 27059. !(1.0 atm 600.-2500.CH4 ) ! CC*C.COOH = C*C*CC+HO2 3.47E+31 -5.7 25297 ! 10. atm 600.-2500.CH4 ! C.*CCC+O2 = HCO+CCCHO 4.69E+22 -3.19 3480 ! 0.1 atm, (SAME AS VINYL) ! C.*CCC+O2 = HCO+CCCHO 9.19E+23 -3.53 5060 ! 1.0 atm,(SAME AS VINYL) (Will omit, assume beta scission fast) ! C.*CCC+O2 = HCO+CCCHO 4.09E+24 -3.65 7700 ! 10. atm, 600-2500 K, (SAME AS VINYL) ! C*C.CC+O2 = C*C*O+C2H5+O 9.62E+11 0.07 -230 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (VINYL) C*C.CC+O2=C*C*O+C2H5+O 2.23E+12 -0.03 187. !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (VINYL) ! C*C.CC+O2 = C*C*O+C2H5+O 1.07E+13 -0.19 1339 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (VINYL) ! C*C.CC+ O2 = CCC.*O + CH2O 5.67E+17 -1.79 1141 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (FASTER VINYL C*C.CC+O2=CCC.*O+CH2O 1.18E+18 -1.87 1567. !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*C.CC+ O2 = CCC.*O + CH2O 4.18E+18 -2 2858 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*C.CC + O2 = C#CCC + HO2 5.13E+05 1.65 -771 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL CH C*C.CC+O2=C#CCC+HO2 1.37E+06 1.53 -351. !1.00E+00 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*C.CC + O2 = C#CCC + HO2 1.29E+07 1.28 857 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*CC*C.+O2 = C*C*O+C2H3+O 9.62E+11 0.07 -230 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (VINYL) C*CC*C.+O2=C*C*O+C2H3+O 2.23E+12 -0.03 187. !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (VINYL) ! C*CC*C.+O2 = C*C*O+C2H3+O 1.07E+13 -0.19 1339 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (VINYL) ! C*CC*C.+ O2 = C*CCHO + HCO 5.67E+17 -1.79 1141 ! 6/15/98 1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 (FASTER VINYL C*CC*C.+O2=C*CCHO+HCO 1.18E+18 -1.87 1567. !1.00E+00 atm, 300-3000 K, 11% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*CC*C.+ O2 = C*CCHO + HCO 4.18E+18 -2 2858 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! C*CC*C. + O2 = C#CC*C + HO2 5.13E+05 1.65 -771 ! 6/15/98 1.00E-01 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL C*CC*C.+O2=C#CC*C+HO2 1.37E+06 1.53 -351. !1.00E+00 atm, 300-3000 K, 8% err, 1.00 x N2 (FASTER VINYL CHANNEL ! C*CC*C. + O2 = C#CC*C + HO2 1.29E+07 1.28 857 !1.00E+01 atm, 300-3000 K, 6% err, 1.00 x N2 (FASTER VINYL CHANNEL) ! *********************************Disproportionation********************************* ! 2HO2<=>O2+H2O2 1.30E+11 0 -1630 ! gri 2.11 ! DUPLICATE ! 2HO2<=>O2+H2O2 4.20E+14 0 12000 ! gri 2.11 ! DUPLICATE ! HO2+CH3 = O2+CH4 8.15E+05 1.87 -1113 ! h transfer est. ! HO2 + C.H2OH = CH2O+H2O2 1.45E+04 2.69 -1604 ! h transfer est. ! HO2 + CH3O. = CH2O+H2O2 4.35E+04 2.69 -1604 ! h transfer est. ! HO2 + C2H3 = C2H2+H2O2 2.90E+04 2.69 -1604 ! h transfer est. ! HO2 + C2H5 = C2H4+H2O2 4.35E+04 2.69 -1604 ! h transfer est. ! HO2+C*CC. = C*C*C+H2O2 1.45E+04 2.69 -1604 ! h transfer est. HO2+C*CC.C=C*CC*C+H2O2 4.35E+04 2.69 -1604. ! h transfer est. H+C.H2OH=CH2O+H2 2.40E+08 1.50 -894. ! h transfer est. H+CH3O.=CH2O+H2 7.20E+08 1.50 -894. ! h transfer est. ! CH3OO.+H = CH3O.+OH 9.55E+13 0 0 ! h transfer est. H+C*CC.C=C*CC*C+H2 7.20E+08 1.50 -894. ! h transfer est. ! O + C.H2OH = CH2O+OH 1.67E+08 1.5 -894 ! h transfer est. ! O + CH3O. = CH2O+OH 5.00E+08 1.5 -894 ! h transfer est. ! O + C2H3 = C2H2+OH 3.33E+08 1.5 -894 ! h transfer est. ! O + C2H5 = C2H4+OH 5.00E+08 1.5 -894 ! h transfer est. O+C*CC.=C*C*C+OH 1.67E+08 1.50 -894. ! h transfer est. O+C*CC.C=C*CC*C+OH 5.00E+08 1.50 -894. ! h transfer est. OH+CH2=CH+H2O 1.13E+07 2.00 3000. ! gri 2.11 ! OH + C.H2OH = CH2O+H2O 1.20E+06 2 -1192 ! h transfer est. ! OH + CH3O. = CH2O+H2O 3.61E+06 2 -1192 ! h transfer est. ! OH + C2H3 = C2H2+H2O 2.41E+06 2 -1192 ! h transfer est. ! OH + C2H5 = C2H4+H2O 3.61E+06 2 -1192 ! h transfer est. OH+C*CC.=C*C*C+H2O 1.20E+06 2.00 -1192. ! h transfer est. OH+C*CC.C=C*CC*C+H2O 3.61E+06 2.00 -1192. ! h transfer est. ! CH3+C.H2OH = CH2O+CH4 8.15E+05 1.87 -1113 ! h transfer est. ! CH3+CH3O. = CH2O+CH4 2.45E+06 1.87 -1113 ! h transfer est. CH3+C*CC.C=CH4+C*CC*C 2.45E+06 1.87 -1113. ! h transfer est. ! C2H5 + C.H2OH = CH2O+C2H6 6.60E+03 2.51 -1500 ! h transfer est. ! C2H5 + C.H2OH = CH3OH+C2H4 1.98E+04 2.51 -1500 ! h transfer est. ! C2H5 + CH3O. = CH2O+C2H6 1.98E+04 2.51 -1500 ! h transfer est. ! C2H5 + CH3O. = CH3OH+C2H4 1.98E+04 2.51 -1500 ! h transfer est. C2H5+C*CC.C=C2H4+C*CCC 2.00E+04 2.51 -1500. ! h transfer est. C2H5+C*CC.C=C2H6+C*CC*C 2.00E+04 2.51 -1500. ! h transfer est. C*CC.+C2.C*C=C*C*C+C2C*C 8.40E+10 0.00 -260. ! h transfer est. C*CC.+CY13PD5.=C*C*C+CY13PD 8.40E+10 0.00 -260. ! h transfer est. ! CH3O.+HCO = CH3OH+CO 9.04E+13 0 0 ! h transfer est. ! CH3OO.+HO2 = CH3OOH+O2 4.57E+10 0 -2600 ! h transfer est. ! HCO+H=CO+H2 2.40E+08 1.5 -894 ! h transfer est. ! HCO+O=CO+OH 1.67E+08 1.5 -894 ! h transfer est. ! HCO+OH=CO+H2O 1.20E+06 2 -1192 ! h transfer est. ! HCO+CH3=CO+CH4 8.15E+05 1.867 -1113 ! h transfer est. ! HCO+HO2=CO+H2O2 1.45E+04 2.69 -1604 ! h transfer est. OH+CH3<=>CH2+H2O 5.60E+07 1.60 5420. ! gri 2.11 ! *********************************Misc.********************************* CH2S+M=CH2+M 1.00E+13 0.00 0. ! gri 2.11 N2 / 0.000/ H2O / 0.000/ CO / 0.000/ CO2 / 0.000/ AR / 0.000/ CH2S+N2=CH2+N2 1.50E+13 0.00 600. ! gri 2.11 CH2S+AR=CH2+AR 9.00E+12 0.00 600. ! gri 2.11 CH2S+H2O=CH2+H2O 3.00E+13 0.00 0. ! gri 2.11 CH2S+CO2=CH2+CO2 7.00E+12 0.00 0. ! gri 2.11 CO+O2=CO2+O 2.51E+12 0.00 47700. !(TSANG) H2O2+H=H2O+OH 2.40E+13 0.00 3970. !(TSANG) C2H2+O2=C.*C*O+OH 2.00E+08 1.50 30100. !(MILLER-BOWMAN) !***********new stuff added 9/10/98***************************** H+HC#COH<=>H+C*C*O 1.00E+13 0.00 0. ! gri !************************************************************************************************** ! 10/7/98 added c6h6.mec: ! abstractions from stabilized adducts ! beta-scission rxns ! C#CCC.C#C = C2H + C#CC*C 5.25E+30 -5.72 61589 !1.00E-01 atm, 750-3000 K, 11% err, 1.00 x N2 C#CCC.C#C=C2H+C#CC*C 3.61E+27 -4.58 58134. !1.00E+00 atm, 1000-3000 K, 3% err, 1.00 x N2 ! C#CCC.C#C = C2H + C#CC*C 9.34E+35 -6.53 67239 !1.00E+01 atm, 1000-3000 K, 4% err, 1.00 x N2 ! C#CCC.C#C = C#CC*CC#C + H 2.52E+40 -8.67 47117 !1.00E-01 atm, 1000-3000 K, 7% err, 1.00 x N2 C#CCC.C#C=C#CC*CC#C+H 8.81E+44 -9.51 55689. !1.00E+00 atm, 500-3000 K, 12% err, 1.00 x N2 ! C#CCC.C#C = C#CC*CC#C + H 3.63E+43 -8.78 58668 !1.00E+01 atm, 750-3000 K, 4% err, 1.00 x N2 ! AC*C*C. = H+C#CC*C*V 1.03E+26 -4.68 55032 !1.00E-01 atm, 1000-3000 K, 8% err, 1.00 x N2 AC*C*C.=H+C#CC*C*V 4.20E+38 -7.71 70331. !1.00E+00 atm, 500-3000 K, 14% err, 1.00 x N2 ! AC*C*C. = H+C#CC*C*V 3.02E+30 -5.13 67732 !1.00E+01 atm, 500-3000 K, 13% err, 1.00 x N2 ! AC*C*C. = H+C#CC*CC#C 5.13E+45 -9.92 60766 !1.00E-01 atm, 500-3000 K, 15% err, 1.00 x N2 AC*C*C.=H+C#CC*CC#C 1.31E+44 -9.13 63586. !1.00E+00 atm, 750-3000 K, 4% err, 1.00 x N2 ! AC*C*C. = H+C#CC*CC#C 1.98E+34 -6.13 59538 !1.00E+01 atm, 750-3000 K, 7% err, 1.00 x N2 ! AC.*C*C = H+C*C*C*C*V 9.07E+49 -10.87 90698 !1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 AC.*C*C=H+C*C*C*C*V 2.92E+42 -8.47 88844. !1.00E+00 atm, 750-3000 K, 7% err, 1.00 x N2 ! AC.*C*C = H+C*C*C*C*V 1.10E+31 -5.06 83338 !1.00E+01 atm, 750-3000 K, 9% err, 1.00 x N2 ! AC.*C*C = H+C#CC*C*V 1.08E+50 -10.85 80451 !1.00E-01 atm, 750-3000 K, 7% err, 1.00 x N2 AC.*C*C=H+C#CC*C*V 8.80E+38 -7.52 75327. !1.00E+00 atm, 750-3000 K, 12% err, 1.00 x N2 ! AC.*C*C = H+C#CC*C*V 1.67E+27 -4.09 68951 !1.00E+01 atm, 750-3000 K, 12% err, 1.00 x N2 ! C*C*C.CE = H+C#CC*C*V 1.81E+52 -11.56 76467 !1.00E-01 atm, 750-3000 K, 8% err, 1.00 x N2 C*C*C.CE=H+C#CC*C*V 4.23E+42 -8.61 72650. !1.00E+00 atm, 750-3000 K, 9% err, 1.00 x N2 ! C*C*C.CE = H+C#CC*C*V 2.03E+31 -5.26 66850 !1.00E+01 atm, 750-3000 K, 13% err, 1.00 x N2 ! C*C*C.CE = C2H+C*C*C*C 9.22E+36 -7.33 78740 !1.00E-01 atm, 1000-3000 K, 13% err, 1.00 x N2 C*C*C.CE=C2H+C*C*C*C 1.14E+51 -10.76 95270. !1.00E+00 atm, 750-3000 K, 15% err, 1.00 x N2 ! C*C*C.CE = C2H+C*C*C*C 2.18E+45 -8.85 94716 !1.00E+01 atm, 750-3000 K, 6% err, 1.00 x N2 ! V(E)C.*C = H+C#CC(*)E 2.33E+43 -9.3 57737 !1.00E-01 atm, 500-3000 K, 13% err, 1.00 x N2 V(E)C.*C=H+C#CC(*)E 1.46E+42 -8.62 60842. !1.00E+00 atm, 750-3000 K, 3% err, 1.00 x N2 ! V(E)C.*C = H+C#CC(*)E 3.39E+32 -5.69 56726 !1.00E+01 atm, 750-3000 K, 9% err, 1.00 x N2 ! V(E)C.*C = C2H+C*C*C*C 3.30E+32 -5.97 79107 !1.00E-01 atm, 750-3000 K, 10% err, 1.00 x N2 V(E)C.*C=C2H+C*C*C*C 2.64E+39 -7.54 85570. !1.00E+00 atm, 750-3000 K, 14% err, 1.00 x N2 ! V(E)C.*C = C2H+C*C*C*C 9.11E+43 -8.43 91962 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! V(E)C*C. = H+C#CC(*)E 3.54E+04 0.48 14441 !1.00E-01 atm, 1000-3000 K, 2% err, 1.00 x N2 V(E)C*C.=H+C#CC(*)E 1.52E+09 -0.46 19366. !1.00E+00 atm, 1000-3000 K, 2% err, 1.00 x N2 ! V(E)C*C. = H+C#CC(*)E 2.04E+14 -1.52 25618 !1.00E+01 atm, 1000-3000 K, 2% err, 1.00 x N2 ! V(E)C*C. = C#CC.*C+C2H2 6.32E+14 -1.92 14077 !1.00E-01 atm, 1000-3000 K, 2% err, 1.00 x N2 V(E)C*C.=C#CC.*C+C2H2 3.52E+19 -2.88 19340. !1.00E+00 atm, 1000-3000 K, 3% err, 1.00 x N2 ! V(E)C*C. = C#CC.*C+C2H2 3.59E+24 -3.91 25683 !1.00E+01 atm, 1000-3000 K, 3% err, 1.00 x N2 ! VC(E)*C. = C2H+C#CC*C 1.32E+22 -3.37 52885 !1.00E-01 atm, 750-3000 K, 8% err, 1.00 x N2 VC(E)*C.=C2H+C#CC*C 1.54E+23 -3.38 52958. !1.00E+00 atm, 750-3000 K, 8% err, 1.00 x N2 ! VC(E)*C. = C2H+C#CC*C 5.74E+24 -3.54 53566 !1.00E+01 atm, 750-3000 K, 8% err, 1.00 x N2 ! VC(E)*C. = C2H3+C#CC#C 1.61E+25 -4.76 24975 !1.00E-01 atm, 1000-3000 K, 3% err, 1.00 x N2 VC(E)*C.=C2H3+C#CC#C 6.19E+29 -5.68 30493. !1.00E+00 atm, 1000-3000 K, 3% err, 1.00 x N2 ! VC(E)*C. = C2H3+C#CC#C 4.02E+41 -8.53 43709 !1.00E+01 atm, 750-3000 K, 13% err, 1.00 x N2 ! ME2.CYBE = AC*C*C. 4.60E+17 -2.66 14126 !1.00E-01 atm, 750-3000 K, 6% err, 1.00 x N2 ME2.CYBE=AC*C*C. 5.39E+23 -3.99 20565. !1.00E+00 atm, 750-3000 K, 6% err, 1.00 x N2 ! ME2.CYBE = AC*C*C. 1.30E+28 -4.82 27027 !1.00E+01 atm, 300-3000 K, 9% err, 1.00 x N2 ! ME2.CYBE = V(E)C*C. 1.16E+12 -1.2 28056 !1.00E-01 atm, 500-3000 K, 14% err, 1.00 x N2 ME2.CYBE=V(E)C*C. 1.06E+10 -0.35 25997. !1.00E+00 atm, 750-3000 K, 6% err, 1.00 x N2 ! ME2.CYBE = V(E)C*C. 2.08E+21 -3.13 35986 !1.00E+01 atm, 500-3000 K, 14% err, 1.00 x N2 ! ME2CYBE. = AC.*C*C 4.44E+15 -2.18 12207 !1.00E-01 atm, 750-3000 K, 12% err, 1.00 x N2 ME2CYBE.=AC.*C*C 3.12E+21 -3.45 18000. !1.00E+00 atm, 750-3000 K, 13% err, 1.00 x N2 ! ME2CYBE. = AC.*C*C 4.12E+27 -4.78 24902 !1.00E+01 atm, 750-3000 K, 13% err, 1.00 x N2 ! ME2CYBE. = V(E)C.*C 1.83E+09 -0.79 12706 !1.00E-01 atm, 750-3000 K, 8% err, 1.00 x N2 ME2CYBE.=V(E)C.*C 9.18E+14 -2.04 17933. !1.00E+00 atm, 750-3000 K, 10% err, 1.00 x N2 ! ME2CYBE. = V(E)C.*C 3.85E+21 -3.52 24879 !1.00E+01 atm, 750-3000 K, 11% err, 1.00 x N2 ! C#CV.C#C = C2H+C#CC#C 3.77E+25 -4.27 60949 !1.00E-01 atm, 750-3000 K, 5% err, 1.00 x N2 C#CV.C#C=C2H+C#CC#C 9.54E+28 -4.91 63574. !1.00E+00 atm, 750-3000 K, 7% err, 1.00 x N2 ! C#CV.C#C = C2H+C#CC#C 3.36E+36 -6.65 71331 !1.00E+01 atm, 300-3000 K, 10% err, 1.00 x N2 ! C#CV.C#C = H+C6H2 6.43E+39 -8.52 45792 !1.00E-01 atm, 500-3000 K, 10% err, 1.00 x N2 C#CV.C#C=H+C6H2 1.47E+34 -6.64 44625. !1.00E+00 atm, 500-3000 K, 5% err, 1.00 x N2 ! C#CV.C#C = H+C6H2 9.35E+26 -4.38 42147 !1.00E+01 atm, 500-3000 K, 10% err, 1.00 x N2 ! V*V*V. = H+C6H2 1.75E+40 -8.55 51238 !1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 V*V*V.=H+C6H2 1.57E+33 -6.27 49230. !1.00E+00 atm, 500-3000 K, 10% err, 1.00 x N2 ! V*V*V. = H+C6H2 6.51E+24 -3.69 46038 !1.00E+01 atm, 500-3000 K, 12% err, 1.00 x N2 ! C#CC(*.)E = C2H+C#CC#C 8.88E+40 -8.84 51453 !1.00E-01 atm, 1000-3000 K, 14% err, 1.00 x N2 C#CC(*.)E=C2H+C#CC#C 3.03E+43 -9.19 55802. !1.00E+00 atm, 1000-3000 K, 14% err, 1.00 x N2 ! C#CC(*.)E = C2H+C#CC#C 3.11E+45 -9.4 60452 !1.00E+01 atm, 1000-3000 K, 12% err, 1.00 x N2 ! CYC5V. = C#CC*CV. 3.06E+33 -6.83 39077 !1.00E-01 atm, 1000-3000 K, 12% err, 1.00 x N2 CYC5V.=C#CC*CV. 6.66E+39 -8.17 48717. !1.00E+00 atm, 1000-3000 K, 10% err, 1.00 x N2 ! CYC5V. = C#CC*CV. 1.49E+36 -6.77 50801 !1.00E+01 atm, 500-3000 K, 15% err, 1.00 x N2 ! CYC52.V = C*C*C*CV. 1.32E+31 -6 51839 !1.00E-01 atm, 1000-3000 K, 9% err, 1.00 x N2 CYC52.V=C*C*C*CV. 1.29E+41 -8.33 64177. !1.00E+00 atm, 1000-3000 K, 10% err, 1.00 x N2 ! CYC52.V = C*C*C*CV. 2.02E+44 -8.81 71864 !1.00E+01 atm, 750-3000 K, 5% err, 1.00 x N2 ! CYC52.V = V(E)C*C. 5.36E+54 -12.54 63284 !1.00E-01 atm, 750-3000 K, 15% err, 1.00 x N2 CYC52.V=V(E)C*C. 3.18E+50 -11.02 63973. !1.00E+00 atm, 750-3000 K, 6% err, 1.00 x N2 ! CYC52.V = V(E)C*C. 1.76E+41 -8.15 60638 !1.00E+01 atm, 750-3000 K, 10% err, 1.00 x N2 ! CYC53.V = AC*C*C. 1.30E+17 -2.54 16757 !1.00E-01 atm, 1000-3000 K, 5% err, 1.00 x N2 CYC53.V=AC*C*C. 5.48E+24 -4.26 25714. !1.00E+00 atm, 1000-3000 K, 6% err, 1.00 x N2 ! CYC53.V = AC*C*C. 4.73E+37 -7.38 41153 !1.00E+01 atm, 500-3000 K, 11% err, 1.00 x N2 ! C*C*C*CV. = H+C#CC*C*V 3.10E+03 1.15 30413 !1.00E-01 atm, 500-3000 K, 11% err, 1.00 x N2 C*C*C*CV.=H+C#CC*C*V 3.13E+04 1.15 30417. !1.00E+00 atm, 500-3000 K, 11% err, 1.00 x N2 ! C*C*C*CV. = H+C#CC*C*V 3.47E+05 1.14 30459 !1.00E+01 atm, 500-3000 K, 11% err, 1.00 x N2 ! C*C*C*CV. = C*C*C*C.+C2H2 8.61E+06 0.18 2429 !1.00E-01 atm, 750-3000 K, 4% err, 1.00 x N2 C*C*C*CV.=C*C*C*C.+C2H2 6.74E+09 -0.32 4534. !1.00E+00 atm, 750-3000 K, 4% err, 1.00 x N2 ! C*C*C*CV. = C*C*C*C.+C2H2 6.26E+13 -1.11 7999 !1.00E+01 atm, 750-3000 K, 4% err, 1.00 x N2 ! C#CC.*CV = C2H3+C#CC#C 3.53E+29 -5.68 41140 !1.00E-01 atm, 1000-3000 K, 4% err, 1.00 x N2 C#CC.*CV=C2H3+C#CC#C 1.31E+35 -6.84 48452. !1.00E+00 atm, 1000-3000 K, 5% err, 1.00 x N2 ! C#CC.*CV = C2H3+C#CC#C 9.95E+42 -8.62 59361 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! C#CC.*CV = H+ C#CC#CC*C 1.13E+49 -11.12 54082 !1.00E-01 atm, 500-3000 K, 14% err, 1.00 x N2 C#CC.*CV=H+C#CC#CC*C 8.35E+42 -9.10 52655. !1.00E+00 atm, 500-3000 K, 9% err, 1.00 x N2 ! C#CC.*CV = H+ C#CC#CC*C 1.23E+35 -6.63 50008 !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! C#CC*C.V = C2H+ C#CC*C 5.81E+30 -5.6 65985 !1.00E-01 atm, 750-3000 K, 8% err, 1.00 x N2 C#CC*C.V=C2H+C#CC*C 7.95E+34 -6.43 69301. !1.00E+00 atm, 750-3000 K, 9% err, 1.00 x N2 ! C#CC*C.V = C2H+ C#CC*C 9.83E+42 -8.31 77736 !1.00E+01 atm, 300-3000 K, 14% err, 1.00 x N2 ! C#CC*C.V = H+ C#CC#CC*C 4.72E+47 -10.65 53362 !1.00E-01 atm, 500-3000 K, 12% err, 1.00 x N2 C#CC*C.V=H+C#CC#CC*C 1.17E+42 -8.76 52355. !1.00E+00 atm, 500-3000 K, 9% err, 1.00 x N2 ! C#CC*C.V = H+ C#CC#CC*C 2.61E+40 -7.98 54810 !1.00E+01 atm, 750-3000 K, 5% err, 1.00 x N2 ! C#CC*C.V = H+ C#CC*C*V 4.89E+26 -4.96 55164 !1.00E-01 atm, 750-3000 K, 11% err, 1.00 x N2 C#CC*C.V=H+C#CC*C*V 3.45E+33 -6.50 62349. !1.00E+00 atm, 750-3000 K, 11% err, 1.00 x N2 ! C#CC*C.V = H+ C#CC*C*V 9.47E+34 -6.54 66519 !1.00E+01 atm, 500-3000 K, 6% err, 1.00 x N2 ! C#CC#CV. = H+C6H2 1.09E+39 -8.38 41145 !1.00E-01 atm, 500-3000 K, 13% err, 1.00 x N2 C#CC#CV.=H+C6H2 2.05E+34 -6.73 40639. !1.00E+00 atm, 500-3000 K, 5% err, 1.00 x N2 ! C#CC#CV. = H+C6H2 8.22E+26 -4.39 38258 !1.00E+01 atm, 500-3000 K, 12% err, 1.00 x N2 ! C#CC#CV. = C#CC#C.+C2H2 6.86E+24 -4.13 55195 !1.00E-01 atm, 750-3000 K, 5% err, 1.00 x N2 C#CC#CV.=C#CC#C.+C2H2 1.63E+28 -4.76 57704. !1.00E+00 atm, 750-3000 K, 5% err, 1.00 x N2 ! C#CC#CV. = C#CC#C.+C2H2 3.45E+36 -6.71 66015 !1.00E+01 atm, 300-3000 K, 12% err, 1.00 x N2 ! C2H+ C#CC*C = H+ C#CC#CC*C 0.54E+23 -2.74 3501. !1.00E-01 atm, 300-3000 K, 12% err, 1.00 x N2 C2H+C#CC*C=H+C#CC#CC*C 4.12E+28 -4.35 8434. !1.00E+00 atm, 500-3000 K, 3% err, 1.00 x N2 ! C2H+ C#CC*C = H+ C#CC#CC*C 2.51E+31 -5.06 12471. !1.00E+01 atm, 500-3000 K, 10% err, 1.00 x N2 ! C2H+ C#CC*C = H+ C#CC*C*V 6.06E+13 -0.33 5548. !1.00E-01 atm, 500-3000 K, 6% err, 1.00 x N2 C2H+C#CC*C=H+C#CC*C*V 7.94E+16 -1.17 8429. !1.00E+00 atm, 500-3000 K, 3% err, 1.00 x N2 ! C2H+ C#CC*C = H+ C#CC*C*V 4.00E+20 -2.15 12820. !1.00E+01 atm, 500-3000 K, 8% err, 1.00 x N2 ! C2H+C#CC#C = H+C6H2 1.87E+20 -1.99 2477. !1.00E-01 atm, 300-3000 K, 9% err, 1.00 x N2 C2H+C#CC#C=H+C6H2 5.31E+24 -3.21 6335. !1.00E+00 atm, 500-3000 K, 2% err, 1.00 x N2 ! C2H+C#CC#C = H+C6H2 3.75E+26 -3.66 9724. !1.00E+01 atm, 500-3000 K, 9% err, 1.00 x N2 ! adding irrev. sink for both pah and polyacetylene growth routes ! commented out when using soot model--includes this elsewhere ! CYC6H5C#C + H = PHENACET. + H2 4.80E+08 1.50 12176 ! est sp2 ! CYC6H5C#C + O = PHENACET. + OH 3.33E+08 1.50 9970 ! est sp2 ! CYC6H5C#C + OH = PHENACET. + H2O 2.41E+06 2.00 3246 ! est sp2 ! CYC6H5C#C + CH3 = PHENACET. + CH4 1.63E+06 1.87 15394 ! est sp2 ! CYC6H5C#C + C2H3 = PHENACET. + C2H4 6.42E+03 2.77 10246 ! est from ch3 ! PHENACET. + C2H2 => PAHSINK 1.1E+62 -14.56 33100. ! FRENKLACH 760 TORR JPC 98 11465 (1994) !*************** 5/27/99 made following 2 reactions reversible ! C2H+C6H2 => C8H2 + H 7.0E13 0. 0. ! EST. ! C6H+C2H2 => C8H2 + H 7.0E13 0. 0. !EST. C2H+C6H2=C8H2+H 7.00E+13 0.00 0. ! EST. C6H+C2H2=C8H2+H 7.00E+13 0.00 0. !EST. !*************** 5/27/99a higher polyacetylenes added ! C2H+C8H2 = C10H2 + H 7.0E13 0. 0. ! EST. ! C2H+C10H2 = C12H2 + H 7.0E13 0. 0. ! EST. ! C2H+C12H2 = C14H2 + H 7.0E13 0. 0. ! EST. ! C2H+C14H2 = C16H2 + H 7.0E13 0. 0. ! EST. !*************** 5/27/99a higher polyacetylenes added !*************** 5/27/99b higher polyacetylenes added ! C2H+C8H2 = C10H2 + H 7.0E13 0. 0. ! EST. ! C2H+C10H2 = C12H2 + H 7.0E13 0. 0. ! EST. !*************** 5/27/99b higher polyacetylenes added !*************** 6/21/99 higher polyacetylenes added C2H+C8H2=C10H2+H 7.00E+13 0.00 0. ! EST. C2H+C10H2=C12H2+H 7.00E+13 0.00 0. ! EST. C2H+C12H2=C14H2+H 7.00E+13 0.00 0. ! EST. C2H+C14H2=C16H2+H 7.00E+13 0.00 0. ! EST. C2H+C16H2=C18H2+H 7.00E+13 0.00 0. ! EST. !*************** 6/21/99 higher polyacetylenes added !******************************************************************** ! ! SUB-MECHANISM for PAH formation ! !******************************************************************** ! Ref.1 : M.Frenklach and J.Warnatz, Combust. Sci. and Tech., 51, ! 265 (1987). ! Table I, reaction 127-211. ! ! Ref.2 : Hai Wang, ! Table 6.1 in Ph.D Thesis of Penn. State Univ.(1992) ! !==================================================================== ! NOTE: ! This sub-mechanism should be combined with main reaction ! mechanism, which can treate the benzene formation. ! This sub-mechanism treats the formation of PAH up to A6R5 from ! benzene based on the HACA reaction mechanism. ! !==================================================================== ! CAUTION: ! The name of some species in this sub-mechanism must be changed ! in order to correspond to these name in main mechanism before ! the combining with them. ! The current status is as follows. ! ** To combine c4o2-1atm.mec with PAH rxns, following changes ! are needed. c402-1atm.mec was sent from Dean of EXXON. !change a1 => BENZENE (benzene in c4o2-1atm.mec) ! a1# => CYC6H5. ! h => H ! c2h => C2H ! c2h2=> C2H2 ! c4h => C#CC#C. ! c4h2=> C#CC#C ! h2 => H2 ! oh => OH ! h2o => H2O ! c4h4 => C#CC*C ! c6h4 => C#CC*CC#C(3-hexen-1,5-diyen-3-yl) ! a1c2h => CYC6H5C#C ! co => CO ! hco => HCO ! c3h3(propagyl in Frenklach ??)=but=> C#CC. ! ch2o => CH2O ! ch2 => CH2 ! chco => C.*C*O ! o2 => O2 ! !change na1c2h2 => CYC6C*C. ! a1c2h => CYC6H5C#C ! a1c2h3 => CYC6H5C*C ! ch3co => CH3C.*O ! a1 => BENZENE ! NOTE: a1c2h# : ethynyl-1-phenyl ! a1c2h* : 2-ethylnylphenyl ! a2#x : 1-naphthyl ! !==================================================================== ! CAUTION: ! The duplicate reactions for main mechaism must be commented ! out before the combining with them. ! !==================================================================== !*************************************************************************** ! NEW SPECIES for PAH formation reaction ! ! ** These species must be added in main mechanism ** ! !*************************************************************************** ! for Frenklach and Warnatz (Combust. Sci. Tech. 51, 265 (1987)) ! a1c2h* a1c2h# ! a1c2hc2h2u ! a2 ! a2#x a2r5 a2r5# a2r5c2h a2r5c2h* a2r5c2hc2h2u ! a3r5 a3r5# a3r5c2h2u ! a4r5 a4r5# a4r5c2h a4r5c2h* ! a5r5 a5r5# ! a6r5 ! for PAH formation (A2) via styrene/vinylphenyl (H.Wang) ! a1c2h3* !**************************************************************************** ! NEW REACTIONS for PAH formation from benzene !**************************************************************************** !================================================================ ! benzene to PAH formation => Frenklach and Warntz(1987) ! ! Rxn number corresponds to that of Table I in Ref.1 !================================================================ ! ! REACTIONS CAL/MOL !--------------- First Ring ------------------------------------------------ !!c6h5u = CYC6H5. 1.0E+10 0 0 !119 !not consider benzene formation in this sub-mechanism !CYC6H5. + h = a1 1.0E+13 0 0 !120 !dean not consider, but cut by aki, 4/2/96 !CYC6H5. + C2H = a1c2h 1.0E+13 0 0 !121 ! dean consider in main mechanism as follows !CYC6H5. + C2H2 = CYC6H5C#C + H !! a1 + h = CYC6H5. + h2 1.0E+14 0 0 !122 ! dean consider in main mechanism = cut !! a1 + oh = CYC6H5. + h2o 2.1E+13 0 4565 !123 ! dean consider in main mechanism = cut !!BENZENE + C2H = CYC6H5. + C2H2 2.0E+13 0 0 !124 ! dean consider !!BENZENE + C#CC#C. = CYC6H5. + C#CC#C 2.0E+13 0 0 !125 ! dean consider !!CYC6H5C#C + H = CYC6H5. + C2H2 1.0E+14 0 0 !126 ! dean consider CYC6H5. + C2H2 = CYC6H5C#C + H CYC6H5C#C+C2H=CYC6H5.+C#CC#C 2.00E+13 0.00 0. !127 !!c8h5sx = a1c2h# 1.0E+10 0 0 !128 ! not consider ring formation in this sub-mechanism=>cut a1c2h#+H=CYC6H5C#C 1.00E+13 0.00 0. !129 CYC6H5C#C+H=a1c2h#+H2 1.00E+14 0.00 0. !130 CYC6H5C#C+OH=a1c2h#+H2O 2.10E+13 0.00 4565. !131 CYC6H5C#C+C2H=a1c2h#+C2H2 2.00E+13 0.00 0. !132 !!c8h5u = a1c2h* 1.0E+10 0 0 !133 ! not consider ring formation in this sub-mechanism=>cut a1c2h*+H=CYC6H5C#C 1.00E+13 0.00 0. !134 CYC6H5C#C+H=a1c2h*+H2 1.00E+14 0.00 0. !135 CYC6H5C#C+OH=a1c2h*+H2O 2.10E+13 0.00 4565. !136 CYC6H5C#C+C2H=a1c2h*+C2H2 2.00E+13 0.00 0. !137 !!c6h7u = a1 + h 1.0E+10 0 0 !138 ! not consider ring formation in this sub-mechanism=>cut !--------------- Second Ring ----------------------------------------------- a1c2h*+C2H2=a1c2hc2h2u 1.00E+13 0.00 0. !139 a1c2hc2h2u=a2#x 1.00E+10 0.00 0. !140 a2#x+H=a2 1.00E+13 0.00 0. !141 a2+H=a2#x+H2 1.00E+14 0.00 0. !142 a2+OH=a2#x+H2O 2.10E+13 0.00 4565. !143 a2+C2H=a2#x+C2H2 2.00E+13 0.00 0. !144 a2#x+C2H2=a2r5+H 1.00E+13 0.00 0. !145 a2r5#+H=a2r5 1.00E+13 0.00 0. !146 a2r5+H=a2r5#+H2 1.00E+14 0.00 0. !147 a2r5+OH=a2r5#+H2O 2.10E+13 0.00 4565. !148 a2r5+C2H=a2r5#+C2H2 2.00E+13 0.00 0. !149 a2r5c2h+H=a2r5#+C2H2 1.00E+14 0.00 0. !150 a2r5c2h*+H=a2r5c2h 1.00E+13 0.00 0. !151 a2r5c2h+H=a2r5c2h*+H2 1.00E+14 0.00 0. !152 a2r5c2h+OH=a2r5c2h*+H2O 2.10E+13 0.00 4565. !153 a2r5c2h+C2H=a2r5c2h*+C2H2 2.00E+13 0.00 0. !154 !--------------- Third Ring ------------------------------------------------ a2r5c2h*+C2H2=a2r5c2hc2h2u 1.00E+13 0.00 0. !155 a2r5c2hc2h2u=a3r5# 1.00E+10 0.00 0. !156 a3r5#+H=a3r5 1.00E+13 0.00 0. !157 a3r5+H=a3r5#+H2 1.00E+14 0.00 0. !158 a3r5+OH=a3r5#+H2O 2.10E+13 0.00 4565. !159 a3r5+C2H=a3r5#+C2H2 2.00E+13 0.00 0. !160 !--------------- Fourth Ring ----------------------------------------------- a3r5#+C2H2=a3r5c2h2u 1.00E+13 0.00 0. !161 a3r5c2h2u=a4r5+H 1.00E+10 0.00 0. !162 a4r5#+H=a4r5 1.00E+13 0.00 0. !163 a4r5+H=a4r5#+H2 1.00E+14 0.00 0. !164 a4r5+OH=a4r5#+H2O 2.10E+13 0.00 4565. !165 a4r5+C2H=a4r5#+C2H2 2.00E+13 0.00 0. !166 a4r5c2h+H=a4r5#+C2H2 1.00E+14 0.00 0. !167 a4r5c2h*+H=a4r5c2h 1.00E+13 0.00 0. !168 a4r5c2h+H=a4r5c2h*+H2 1.00E+14 0.00 0. !169 a4r5c2h+OH=a4r5c2h*+H2O 2.10E+13 0.00 4565. !170 a4r5c2h+C2H=a4r5c2h*+C2H2 2.00E+13 0.00 0. !171 !--------------- Fifth Ring ------------------------------------------------ a4r5c2h*+C2H2=a5r5# 1.00E+13 0.00 0. !172 a5r5#+H=a5r5 1.00E+13 0.00 0. !173 a5r5+H=a5r5#+H2 1.00E+14 0.00 0. !174 a5r5+OH=a5r5#+H2O 2.10E+13 0.00 4565. !175 a5r5+C2H=a5r5#+C2H2 2.00E+13 0.00 0. !176 !--------------- Sixth Ring ------------------------------------------------ a5r5#+C2H2=>a6r5+H 1.00E+13 0.00 0. !177 !--------------- Oxaidation ------------------------------------------------ !*** cut all ox. rxns for non-cyclic species 4/2/96 by aki !!o2 + c4h => c2h + co + co 1.0E+13 0 0 !178 !!o2 + c4h3s => c2h + ch2o + co 1.0E+13 0 0 !179 !!o2 + c4h3u => c2h + hco + hco 1.0E+13 0 0 !180 !!o2 + c4h5u => c2h3 + hco + hco 1.0E+13 0 0 !181 !!o2 + c6h => c4h + co + co 1.0E+13 0 0 !182 !!o2 + c6h3u => c4h + hco + hco 1.0E+13 0 0 !183 !!o2 + c6h5u => c4h3u + hco + hco 1.0E+13 0 0 !184 !!o2 + c6h7u => c4h5u + hco + hco 1.0E+13 0 0 !185 !!o2 + c8h5sx => c4h3u + hcco + hcco 1.0E+13 0 0 !186 !!o2 + c8h5u => c6h3u + hco + hco 1.0E+13 0 0 !187 O2+CYC6H5.=>C#CC*C+HCO+CO 1.00E+13 0.00 0. !188 O2+a1c2h#=>C#CC*CC#C+HCO+CO 1.00E+13 0.00 0. !189 O2+a1c2h*=>C#CC*CC#C+HCO+CO 1.00E+13 0.00 0. !190 O2+a1c2hc2h2u=>a1c2h*+HCO+HCO 1.00E+13 0.00 0. !191 O2+a2#x=>CYC6H5C#C+HCO+CO 1.00E+13 0.00 0. !192 O2+a2r5#=>a2#x+CO+CO 1.00E+13 0.00 0. !193 O2+a2r5c2h*=>a2r5#+CO+CO 1.00E+13 0.00 0. !194 O2+a2r5c2hc2h2u=>a2r5c2h*+HCO+HCO 1.00E+13 0.00 0. !195 O2+a3r5#=>a2r5c2h+HCO+CO 1.00E+13 0.00 0. !196 O2+a3r5c2h2u=>a3r5#+HCO+HCO 1.00E+13 0.00 0. !197 O2+a4r5#=>a3r5#+CO+CO 1.00E+13 0.00 0. !198 O2+a4r5c2h*=>a4r5#+CO+CO 1.00E+13 0.00 0. !199 O2+a5r5#=>a4r5c2h+HCO+CO 1.00E+13 0.00 0. !200 !!oh + c4h4f => ch2o + c3h3p 1.0E+13 0 0 !201 !OH+BENZENE=>CH2O+C2H2+C#CC. 1.00E+13 0.00 0. !202 OH+CYC6H5C#C=>BENZENE+C.*C*O 1.00E+13 0.00 0. !203 OH+a2=>CYC6H5C#C+HCO+CH2 1.00E+13 0.00 0. !204 OH+a2r5=>a2+C.*C*O 1.00E+13 0.00 0. !205 OH+a2r5c2h=>a2r5+C.*C*O 1.00E+13 0.00 0. !206 OH+a3r5=>a2r5c2h+HCO+CH2 1.00E+13 0.00 0. !207 OH+a4r5=>a3r5+C.*C*O 1.00E+13 0.00 0. !208 OH+a4r5c2h=>a4r5+C.*C*O 1.00E+13 0.00 0. !209 OH+a5r5=>a4r5c2h+HCO+CH2 1.00E+13 0.00 0. !210 OH+a6r5=>a5r5+C.*C*O 1.00E+13 0.00 0. !211 !========================================================================== ! PAH formation(a2) via styrene and phenylvinyl ! Ref.2: Hai Wang, ! Table 6.1 in Ph.D Thesis of Penn. State Univ.(1992) !! Rxn number corresponds to that of table 6 in ref.2. !========================================================================== !!REACTIONS CAL/MOL ! Ref. Hai Wang, Doctor Thesis of Penn state Univ. ! Table 6.1 ! species in wang's mechanism are changed as follows. ! na1c2h2 => CYC6C*C. ok 4/3/96 ! a1c2h => CYC6H5C#C ok 4/3/96 ! a1c2h3 => CYC6H5C*C ok 4/3/96 ! ch3co => CH3C.*O ok 4/3/96 ! a1 => BENZENE ok !----- formation and reactions of phenylvinil(a1c2h2) and styrene(a1c2h3)---- CYC6C*C.+H=CYC6H5C#C+H2 1.50E+13 0.00 0. !w307 CYC6C*C.+OH=CYC6H5C#C+H2O 2.00E+12 0.00 0. !w309 BENZENE+C2H3=CYC6H5C*C+H 7.94E+11 0.00 6411. !w316 CYC6H5C*C+M=CYC6C*C.+H+M 3.80E+17 0.00 98252. !w317 CYC6C*C.+H2=CYC6H5C*C+H 4.00E+09 0.50 3708. !w319 CYC6H5C*C+OH=CYC6C*C.+H2O 2.20E+13 0.00 4177. !w321 CYC6H5C*C+H=a1c2h3*+H2 2.50E+14 0.00 16004. !w323 CYC6H5C*C+OH=a1c2h3*+H2O 2.10E+13 0.00 4569. !w324 a1c2h3*+H=CYC6H5C*C 6.40E+20 -2.15 1892. !w325, 760torr !----- formation and reactions of naphthalene(a2) and naphthyl(a2#) --------- a1c2h3*+C2H2=a2+H 5.55E+25 -3.91 13093. !w329, 760torr CYC6C*C.+C2H2=a2+H 5.55E+25 -3.91 13093. !w330, 760torr !----- Oxidation of PAH radicals by o2 ------------------------------------- a1c2h3*+O2=>C#CC*CC#C+CH2O+HCO 2.00E+12 0.00 7488. !w376 !----- Oxidation of PAH radicals by oh ------------------------------------- CYC6H5C*C+OH=>BENZENE+CH3C.*O 1.00E+11 0.00 0. !w389 !*********************falloff rxns below 9/24/01 *********************************************** !Updated from AMD H2O2 dissoc based on Kappel & Troe'02 H2O2(+M)=2OH(+M) 4.00E+11 0.00 37137. LOW / 0.37600E+17 0.00000E+00 0.43638E+05 / TROE/ 0.62070E+00 0.58000E+02 0.26920E+04 0.21763E+05 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ ! 2OH(+M)<=>H2O2(+M) 7.40E+13 -0.37 0 ! gri 2.11 ! LOW / 2.300E+18 -.900 -1700.00/ ! TROE/ .7346 94.00 1756.00 5182.00 / ! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ H2+CO(+M)<=>CH2O(+M) 4.30E+07 1.50 79600. ! gri 2.11 LOW / 0.50700E+28 -0.34200E+01 0.84350E+05 / TROE/ 0.93200E+00 0.19700E+03 0.15400E+04 0.10300E+05 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ ! H+CH2O(+M)<=>C.H2OH(+M) 5.40E+11 0.454 3600 ! GRI 2.11 ! LOW / 1.270E+32 -4.820 6530.00/ ! TROE/ .7187 103.00 1291.00 4160.00 / ! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ ! H+CH2O(+M)<=>CH3O.(+M) 5.40E+11 0.454 2600 ! GRI 2.11 ! LOW / 2.200E+30 -4.800 5560.00/ ! TROE/ .7580 94.00 1555.00 4200.00 / ! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !GRI 3.0 H+CH3(+M)<=>CH4(+M) 1.39E+16 -0.53 536. LOW / 0.26200E+34 -0.47600E+01 0.24400E+04 / TROE/ 0.78300E+00 0.74000E+02 0.29410E+04 0.69640E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 3.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ ! H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 ! GRI 3.0 ! LOW / 1.990E+41 -7.080 6685.00/ ! TROE/ .8422 125.00 2219.00 6882.00 / ! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ H+C2H3(+M)<=>C2H4(+M) 6.08E+12 0.27 280. LOW / 0.14000E+31 -0.38600E+01 0.33200E+04 / TROE/ 0.78200E+00 0.20750E+03 0.26630E+04 0.60950E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ C2H4(+M)<=>H2+C2H2(+M) 8.00E+12 0.44 86770. ! GRI 3.0 LOW / 0.15800E+52 -0.93000E+01 0.97800E+05 / TROE/ 0.73450E+00 0.18000E+03 0.10350E+04 0.54170E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ H+C2H(+M)<=>C2H2(+M) 1.00E+17 -1.00 0. !gri 2.11 LOW / 0.37500E+34 -0.48000E+01 0.19000E+04 / TROE/ 0.64640E+00 0.13200E+03 0.13150E+04 0.55660E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ CH+H2(+M)<=>CH3(+M) 1.97E+12 0.43 -370. ! GRI 3.0 LOW / 0.48200E+26 -0.28000E+01 0.59000E+03 / TROE/ 0.57800E+00 0.12200E+03 0.25350E+04 0.93650E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ H+CH2(+M)<=>CH3(+M) 6.00E+14 0.00 0. LOW / 0.10400E+27 -0.27600E+01 0.16000E+04 / TROE/ 0.56200E+00 0.91000E+02 0.58360E+04 0.85520E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ H+C2H2(+M)<=>C2H3(+M) 5.60E+12 0.00 2400. ! GRI 2.11 LOW / 0.38000E+41 -0.72700E+01 0.72200E+04 / TROE/ 0.75070E+00 0.98500E+02 0.13020E+04 0.41670E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ H+C2H4(+M)<=>C2H5(+M) 5.40E+11 0.45 1820. LOW / 0.60000E+42 -0.76200E+01 0.69700E+04 / TROE/ 0.97530E+00 0.21000E+03 0.98400E+03 0.43740E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ CH+CO(+M)=C.*C*O(+M) 5.00E+13 0.00 0. ! gri 2.11 LOW / 0.26900E+29 -0.37400E+01 0.19360E+04 / TROE/ 0.57570E+00 0.23700E+03 0.16520E+04 0.50690E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ CH2+CO(+M)=C*C*O(+M) 8.10E+11 0.50 4510. ! gri 2.11 LOW / 0.26900E+34 -0.51100E+01 0.70950E+04 / TROE/ 0.59070E+00 0.27500E+03 0.12260E+04 0.51850E+04 / H2 / 2.000/ H2O / 6.000/ CH4 / 2.000/ CO / 1.500/ CO2 / 2.000/ C2H6 / 3.000/ AR / 0.700/ CH3CO2 <=> CH3 + CO2 3.247E+12 0.241 5.305 ! HHC: TST calculation 2006 END