ELEMENTS H C O N Ne Ar He Si S Cl END SPECIES Ar ! Ar He ! He Ne ! Ne N2 ! N2 DTBS(1) ! DTBS(1) H2S(2) ! H2S(2) C4H8(3) ! C4H8(3) C4H9SH(4) ! C4H9SH(4) C4H10(5) ! C4H10(5) C6H10(6) ! C6H10(6) S2(7) ! S2(7) S2JJ(8) ! S2JJ(8) C4H8JSH(9) ! C4H8JSH(9) C4H9SJ(10) ! C4H9SJ(10) HSJ(11) ! HSJ(11) HSSH(12) ! HSSH(12) C4H9(15) ! C[C](C)C(15) C8H17S(18) ! [CH2]C(C)(C)SC(C)(C)C(18) H(19) ! [H](19) C4H7(28) ! [CH2]C(=C)C(28) C8H17S(39) ! C[C](C)CSC(C)(C)C(39) C4H9S(40) ! C[C](C)CS(40) C6H9(64) ! [CH]1C=CCCC1(64) C6H11(71) ! [CH]1CCCCC1(71) S(75) ! CC(C)(C)SC1[CH]CCCC1(75) C6H11S(80) ! SC1[CH]CCCC1(80) C10H19(99) ! CC(C)(C)C1[CH]CCCC1(99) C6H8(102) ! C1C=CCCC=1(102) S(127) ! C[C](C)CC1C=CCCC1(127) S(132) ! CC1(C)CC2CCC[CH]C21(132) S(134) ! [CH]1CCCCC1C1C=CCCC1(134) S(137) ! [CH]1CCCC2C1C1CCCCC21(137) S(146) ! C1=CC(CCC1)C1C=CCCC1(146) C6H8(239) ! [CH2]C=CC=C[CH2](239) C6H7(241) ! [CH]1C=CC=CC1(241) S(253) ! CC(C)(C)SC1[CH]C=CCC1(253) S(254) ! CC(C)(C)SC1[CH]CCC=C1(254) S(268) ! CC1(C)CC2C=CC1CC2(268) S(275) ! C1=CC2CCC1C1CCCCC21(275) S(289) ! C1=CC2C3C=CC(CC3)C2CC1(289) C6H8(312) ! C=CC1C=CC1(312) C6H8(316) ! C=CC=CC=C(316) C4H7(781) ! C[C]1CC1(781) C6H7(1143) ! [CH]1C=CC2CC12(1143) C6H6(1146) ! C1=CC=CC=C1(1146) H2(1549) ! [H][H](1549) S(1552) ! C1CCCCC1(1552) S(1594) ! CC1(C)CC2C=CC1C=C2(1594) S(1598) ! C1=CC2C=CC1C1CCCCC21(1598) S(1601) ! [CH]1C=CC=CC1C1C=CCCC1(1601) S(1608) ! C1C=CC2C3C=CC(CC3)C2C=1(1608) END THERM ALL 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 ! Thermo library: primaryThermoLibrary He He1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 ! Thermo library: primaryThermoLibrary Ne Ne1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 ! Thermo library: primaryThermoLibrary N2 N 2 G200.000 6000.000 1000.00 1 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 -9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 ! Thermo group additivity estimation: group(Ss-CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R) + group(Cs-CsCsCsSs) + ! gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + ! gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + ! gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) DTBS(1) C 8 H 18 S 1 G100.000 5000.000 1427.40 1 2.36868498E+01 4.78973509E-02-1.86236366E-05 3.30312481E-09-2.21674880E-13 2 -3.39887914E+04-9.98311900E+01-2.08012423E+00 1.20103536E-01-9.45017719E-05 3 3.87417104E-08-6.42846954E-12-2.66327795E+04 3.36490585E+01 4 ! Thermo library: SulfurLibrary H2S(2) H 2 S 1 G100.000 5000.000 1152.48 1 2.72656721E+00 4.04500175E-03-1.50904116E-06 2.58400214E-10-1.68682617E-14 2 -3.40789455E+03 8.17328086E+00 4.06966854E+00-1.40458986E-03 6.60942588E-06 3 -5.03110231E-09 1.25924410E-12-3.66514346E+03 1.73002032E+00 4 ! Thermo group additivity estimation: group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs ! -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) C4H8(3) C 4 H 8 G100.000 5000.000 1089.91 1 6.76121103E+00 2.51856624E-02-1.00460728E-05 1.83698028E-09-1.26818532E-13 2 -5.58449882E+03-1.17954230E+01 2.44002306E+00 2.85380566E-02 2.55237588E-06 3 -1.63973690E-08 6.47065519E-12-3.89973401E+03 1.28315769E+01 4 ! Thermo library: SulfurLibrary C4H9SH(4) C 4 H 10 S 1 G100.000 5000.000 1351.73 1 1.42060897E+01 2.25745033E-02-7.93528715E-06 1.33509793E-09-8.71407982E-14 2 -1.92907797E+04-4.76036567E+01 7.94536406E-01 6.22614292E-02-5.19752666E-05 3 2.30553188E-08-4.10424072E-12-1.56650060E+04 2.11414309E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group ! (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) C4H10(5) C 4 H 10 G100.000 5000.000 991.34 1 8.10852600E+00 2.78372219E-02-1.04376804E-05 1.90941803E-09-1.34680298E-13 2 -2.07731589E+04-2.06070052E+01 2.37162918E+00 2.53349168E-02 3.21604748E-05 3 -5.28382516E-08 2.02540531E-11-1.83753239E+04 1.33773414E+01 4 ! Thermo library: SulfurLibrary C6H10(6) C 6 H 10 G100.000 5000.000 972.11 1 1.17284662E+01 3.02890617E-02-1.10092277E-05 2.10460343E-09-1.56999224E-13 2 -6.89272194E+03-4.18650196E+01 2.38897854E+00 1.37796462E-02 9.92390444E-05 3 -1.31640560E-07 4.91900872E-11-2.48106793E+03 1.62801138E+01 4 ! Thermo library: primaryThermoLibrary S2(7) S 2 G100.000 5000.000 925.37 1 4.54001518E+00-3.90140609E-04 3.06207016E-07-5.72877415E-11 3.43917372E-15 2 2.22820321E+04 1.07837060E+00 3.36896636E+00 1.75302165E-03 1.56352149E-06 3 -4.37170712E-09 2.08991226E-12 2.26237326E+04 7.31241907E+00 4 ! Thermo library: primaryThermoLibrary S2JJ(8) S 2 G100.000 5000.000 871.67 1 4.18226624E+00 1.76352879E-04 1.71498656E-07-4.78080198E-11 3.58368766E-15 2 1.41612101E+04 3.42901563E+00 3.38754449E+00 1.74492755E-03 1.04864372E-06 3 -3.45392028E-09 1.76495570E-12 1.43787142E+04 7.60684247E+00 4 ! Thermo library: SulfurLibrary + radical(Cs_P) C4H8JSH(9) C 4 H 9 S 1 G100.000 5000.000 1232.01 1 1.30995813E+01 2.17253242E-02-7.98915061E-06 1.39432003E-09-9.34502595E-14 2 6.03125616E+03-3.75986225E+01 1.01397800E+00 6.09642115E-02-5.57636671E-05 3 2.72462755E-08-5.33937149E-12 9.00915522E+03 2.32289798E+01 4 ! Thermo library: SulfurLibrary C4H9SJ(10) C 4 H 9 S 1 G100.000 5000.000 1047.28 1 1.11210083E+01 2.53820840E-02-9.79294631E-06 1.77909720E-09-1.23317955E-13 2 -3.08470398E+02-3.17398290E+01 1.51707556E+00 4.67799679E-02-1.85503473E-05 3 -6.58100076E-09 5.19878381E-12 2.54127535E+03 1.90387954E+01 4 ! Thermo library: SulfurLibrary HSJ(11) H 1 S 1 G100.000 5000.000 929.23 1 2.25429342E+00 2.88410814E-03-1.38693538E-06 2.39149776E-10-1.44299058E-14 2 1.61465071E+04 1.03127795E+01 3.39829266E+00 4.94650815E-03-1.59946242E-05 3 1.88108789E-08-7.18791719E-12 1.56322493E+04 3.25449851E+00 4 ! Thermo library: SulfurLibrary HSSH(12) H 2 S 2 G100.000 5000.000 991.68 1 6.38197580E+00 3.01516525E-03-1.14411851E-06 2.19392833E-10-1.62460449E-14 2 -5.44463623E+02-7.37304686E+00 3.45493357E+00 9.72398589E-03-3.58131216E-06 3 -3.32558153E-09 2.18414654E-12 2.86731247E+02 7.98758071E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group ! (Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Tertalkyl) C4H9(15) C 4 H 9 G100.000 5000.000 1673.56 1 7.58100591E+00 2.71241512E-02-1.09449800E-05 1.90689610E-09-1.23453695E-13 2 1.10081710E+03-1.63008985E+01 2.58813325E+00 3.09400145E-02-7.08932469E-06 3 -2.52732982E-09 9.71895650E-13 3.90879605E+03 1.37542811E+01 4 ! Thermo group additivity estimation: group(Ss-CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R) + group(Cs-CsCsCsSs) + ! gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + ! gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + ! gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(Cs_P) C8H17S(18) C 8 H 17 S 1 G100.000 5000.000 1352.54 1 2.20784672E+01 4.78163322E-02-1.90638963E-05 3.43466455E-09-2.33111306E-13 2 -8.42889445E+03-8.62557843E+01-1.83833704E+00 1.18547749E-01-9.75066511E-05 3 4.20990220E-08-7.37972034E-12-1.95919767E+03 3.63515073E+01 4 ! Thermo library: primaryThermoLibrary H(19) H 1 G100.000 5000.000 4570.96 1 2.49829732E+00 1.45963990E-06-4.69032548E-10 6.69551836E-14-3.58258629E-18 2 2.54758061E+04-4.34136157E-01 2.50000000E+00 1.77470207E-12-2.27500193E-15 3 9.48631670E-19-1.21629755E-22 2.54742178E+04-4.44972895E-01 4 ! Thermo group additivity estimation: group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs ! -(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) C4H7(28) C 4 H 7 G100.000 5000.000 994.04 1 8.55632232E+00 1.99500797E-02-7.49045128E-06 1.37082081E-09-9.67454753E-14 2 1.21874636E+04-2.09766059E+01 2.47227814E+00 2.57022097E-02 1.20928211E-05 3 -3.07179496E-08 1.27406708E-11 1.43223947E+04 1.29936190E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- ! CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group ! (Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + ! group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Tertalkyl) C8H17S(39) C 8 H 17 S 1 G100.000 5000.000 895.25 1 9.56131493E+00 6.84544371E-02-3.04313205E-05 5.76176947E-09-4.02136232E-13 2 -7.14899966E+03-1.38600184E+01-9.16436530E-01 1.15272093E-01-1.08879435E-04 3 6.41832871E-08-1.67174122E-11-5.27307021E+03 3.55290635E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs- ! CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ss-CsH) + gauche(Ss(Cs(CsHH)H)) + ! other(R) + radical(Tertalkyl) C4H9S(40) C 4 H 9 S 1 G100.000 5000.000 806.36 1 3.17251821E+00 3.90303463E-02-1.76809772E-05 3.32774202E-09-2.29239506E-13 2 8.25424267E+03 1.69979526E+01 1.70442088E+00 5.57321350E-02-6.62715814E-05 3 5.79868683E-08-2.16667784E-11 8.18478060E+03 2.18658886E+01 4 ! Thermo library: SulfurLibrary C6H9(64) C 6 H 9 G100.000 5000.000 995.89 1 1.03454459E+01 3.07909955E-02-1.21980337E-05 2.35544182E-09-1.72941736E-13 2 9.36636567E+03-3.37345392E+01 2.31655330E+00 1.99152560E-02 6.91356894E-05 3 -9.55714170E-08 3.53248292E-11 1.31040475E+04 1.57038077E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclohexane) + radical(cyclohexane) C6H11(71) C 6 H 11 G100.000 5000.000 1058.04 1 6.31949421E+00 4.60861408E-02-2.01053585E-05 3.90416184E-09-2.80764680E-13 2 1.75640702E+03-1.21714832E+01 2.42566056E+00 1.91774612E-02 7.70624020E-05 3 -9.45083780E-08 3.17596206E-11 4.91048617E+03 1.78451499E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Ss-CsCs) + int15(Ss(Cs(CsCsCs)Cs(CsCsR))) + ! other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclohexane) + radical(Cs_S) S(75) C 10 H 19 S 1 G100.000 5000.000 1146.97 1 2.19979787E+01 6.68105399E-02-2.90604351E-05 5.54189128E-09-3.90928645E-13 2 -1.05119498E+04-9.12347724E+01-1.94934969E+00 1.09743377E-01-3.21348059E-05 3 -2.35191663E-08 1.26671483E-11-2.34918115E+03 3.92176828E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Ss-CsH) + other(R) + ring(Cyclohexane) + radical(Cs_S) C6H11S(80) C 6 H 11 S 1 G100.000 5000.000 1092.67 1 1.12202409E+01 4.42127665E-02-1.98526746E-05 3.88246936E-09-2.79151248E-13 2 5.61816937E+03-3.41675694E+01 1.36335390E+00 4.28430237E-02 3.34431794E-05 3 -6.00046968E-08 2.15154334E-11 1.00080663E+04 2.44908242E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + ! other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclohexane) + radical(Cs_S) C10H19(99) C 10 H 19 G100.000 5000.000 1050.63 1 1.83911114E+01 6.68527069E-02-2.86945025E-05 5.56887510E-09-4.01987337E-13 2 -1.61205119E+04-7.70080235E+01-6.07510082E-01 7.41917534E-02 5.36194415E-05 3 -1.05542953E-07 4.00480966E-11-8.54136068E+03 3.26586341E+01 4 ! Thermo library: SulfurLibrary C6H8(102) C 6 H 8 G100.000 5000.000 963.73 1 1.26387508E+01 2.30460441E-02-7.89089315E-06 1.51737088E-09-1.16026563E-13 2 6.29909686E+03-4.57290241E+01 2.49330331E+00 1.22733470E-02 9.11844992E-05 3 -1.23956090E-07 4.72029855E-11 1.07103501E+04 1.55830045E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- ! CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + ! group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Tertalkyl) S(127) C 10 H 17 G100.000 5000.000 1068.88 1 1.48510850E+01 6.15066609E-02-2.50854902E-05 4.67975184E-09-3.28347700E-13 2 8.79345725E+02-5.00955047E+01-3.95617443E-01 7.84507867E-02 7.42729095E-06 3 -5.07074801E-08 2.08376806E-11 6.43018491E+03 3.51955604E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + ! other(R) + group(Cs-CsHHH) + other(R) + polycyclic(PolycyclicRing) + radical(bicyclo[4.2.0]octane-C6-2) S(132) C 10 H 17 G100.000 5000.000 1137.73 1 2.20537727E+01 5.54928541E-02-2.31914156E-05 4.34776175E-09-3.04333552E-13 2 -1.31146421E+04-1.22074701E+02-1.77497466E+00 1.08793429E-01-5.32835363E-05 3 -1.56360725E-09 6.16814904E-12-5.72007600E+03 4.62827460E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- ! CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- ! CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexane) + ! ring(Cyclohexane) + radical(Cs_S) S(134) C 12 H 19 G100.000 5000.000 1026.85 1 1.93109522E+01 7.59338145E-02-3.29564338E-05 6.53203714E-09-4.80675286E-13 2 -1.81916116E+03-8.47806033E+01-2.15902298E-01 5.39650791E-02 1.42340757E-04 3 -2.00251192E-07 7.24991915E-11 7.35951000E+03 3.51090574E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + polycyclic(PolycyclicRing) + ! radical(bicyclo[4.2.0]octane-C6-2) S(137) C 12 H 19 G100.000 5000.000 1684.04 1 3.22880100E+01 5.46324756E-02-2.15902422E-05 3.80703306E-09-2.51699449E-13 2 -1.76308184E+04-1.93019910E+02-3.37865026E+00 1.39349594E-01-9.70492650E-05 3 3.36793328E-08-4.68632962E-12-5.61803356E+03-2.35967692E+00 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group ! (Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ! group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ! ring(Cyclohexene) + ring(Cyclohexene) S(146) C 12 H 18 G100.000 5000.000 975.39 1 2.40254987E+01 5.67002830E-02-2.07709420E-05 3.96978072E-09-2.95477048E-13 2 -1.04899513E+04-1.06817260E+02-3.76244436E-01 5.57548908E-02 1.36029477E-04 3 -2.09379303E-07 8.16019364E-11-9.24520264E+02 3.49312102E+01 4 ! Thermo group additivity estimation: group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds ! (Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + ! other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + radical(C=CC=CCJ) + radical(C=CC=CCJ) C6H8(239) C 6 H 8 G100.000 5000.000 942.96 1 1.27393157E+01 2.29467338E-02-7.07059395E-06 1.21793781E-09-8.69897082E-14 2 2.73779120E+04-4.04598030E+01 1.91523561E+00 3.06761677E-02 4.13782245E-05 3 -7.59813508E-08 3.17664362E-11 3.11169236E+04 2.01263090E+01 4 ! Thermo library: SulfurLibrary C6H7(241) C 6 H 7 G100.000 5000.000 983.17 1 1.13676322E+01 2.33661618E-02-8.96929546E-06 1.75461922E-09-1.31717874E-13 2 1.87589407E+04-3.90305899E+01 2.46473952E+00 1.67454117E-02 6.64951032E-05 3 -9.37378515E-08 3.54202112E-11 2.25801416E+04 1.42998071E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Ss-CsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs- ! CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclohexene) + radical(cyclohexene-allyl) S(253) C 10 H 17 S 1 G100.000 5000.000 980.54 1 2.79041574E+01 4.58590322E-02-1.64106536E-05 2.98324841E-09-2.12655195E-13 2 -5.13977321E+03-1.23033443E+02-2.23115901E+00 1.12510163E-01-3.22718734E-05 3 -4.47720211E-08 2.68884552E-11 3.47564848E+03 3.55565745E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Ss-CsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs- ! CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclohexene) + radical(Cs_S) S(254) C 10 H 17 S 1 G100.000 5000.000 1008.61 1 2.60820863E+01 4.87475327E-02-1.83497965E-05 3.35639564E-09-2.36580355E-13 2 2.22819990E+03-1.08840630E+02-2.27077378E+00 1.16876292E-01-5.37667837E-05 3 -1.67942360E-08 1.55551115E-11 1.02016623E+04 3.93626772E+01 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds- ! Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group ! (Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(PolycyclicRing) S(268) C 10 H 16 G100.000 5000.000 1016.80 1 2.40400760E+01 4.83206257E-02-1.92056878E-05 3.64459180E-09-2.62688189E-13 2 -2.18516088E+04-1.34986017E+02-1.41904135E+00 9.53618885E-02-1.02495072E-05 3 -5.35990580E-08 2.64423941E-11-1.39286193E+04 1.76492885E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds- ! Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group ! (Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(PolycyclicRing) S(275) C 12 H 18 G100.000 5000.000 1042.41 1 2.67178303E+01 5.88476018E-02-2.36100229E-05 4.43039673E-09-3.14558421E-13 2 -2.26493011E+04-1.62375641E+02-2.65221085E+00 1.22180619E-01-4.37061239E-05 3 -2.81493530E-08 1.83949114E-11-1.38439884E+04-6.59696612E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + ! group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + ! other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + ! polycyclic(PolycyclicRing) S(289) C 12 H 16 G100.000 5000.000 1012.89 1 2.70968242E+01 5.19459673E-02-2.04019991E-05 3.85166194E-09-2.77161700E-13 2 -8.57782135E+03-1.63735159E+02-2.18859515E+00 1.10136166E-01-2.14823110E-05 3 -5.14447922E-08 2.71947060E-11 3.02343102E+02-7.52450695E+00 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + ! group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutene) C6H8(312) C 6 H 8 G100.000 5000.000 982.46 1 1.14504691E+01 2.51393884E-02-9.35041699E-06 1.75509995E-09-1.27608205E-13 2 2.25583991E+04-3.57768096E+01 2.05480940E+00 2.86396984E-02 3.83663754E-05 3 -6.66298064E-08 2.64360523E-11 2.60818017E+04 1.79214568E+01 4 ! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + ! group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) ! + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) C6H8(316) C 6 H 8 G100.000 5000.000 941.20 1 1.69616571E+01 1.57227097E-02-4.10149888E-06 6.95811551E-10-5.26584332E-14 2 1.29062946E+04-6.44080114E+01 1.38437738E+00 4.14399479E-02 1.94331853E-05 3 -6.16749693E-08 2.86531133E-11 1.76317420E+04 1.93254044E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + ! other(R) + ring(Cyclopropane) + radical(Tertalkyl) C4H7(781) C 4 H 7 G100.000 5000.000 1002.21 1 5.32403392E+00 2.34977529E-02-9.10166911E-06 1.68909853E-09-1.19701859E-13 2 2.19496993E+04-2.07023375E+00 3.11402156E+00 1.12056339E-02 4.08953031E-05 3 -5.25887465E-08 1.86633021E-11 2.34529742E+04 1.38864876E+01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds- ! Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(PolycyclicRing) + radical(cyclopentene-allyl) C6H7(1143) C 6 H 7 G100.000 5000.000 971.69 1 1.49234475E+01 2.06055410E-02-7.40569796E-06 1.42850032E-09-1.08109049E-13 2 1.04910139E+04-9.05278448E+01 1.79168798E+00 3.08363416E-02 4.44561718E-05 3 -8.05709061E-08 3.29314610E-11 1.51120284E+04-1.69053484E+01 4 ! Thermo library: SulfurLibrary C6H6(1146) C 6 H 6 G100.000 5000.000 951.74 1 1.35143243E+01 1.51981723E-02-4.28714841E-06 8.40572989E-10-6.97679060E-14 2 3.72801709E+03-5.26858516E+01 2.78867504E+00 4.89724131E-03 9.92281989E-05 3 -1.32806291E-07 5.10954777E-11 8.27776850E+03 1.17052957E+01 4 ! Thermo library: primaryThermoLibrary H2(1549) H 2 G100.000 5000.000 1959.07 1 2.78817485E+00 5.87629226E-04 1.59015901E-07-5.52750034E-11 4.34319008E-15 2 -5.96149590E+02 1.12679202E-01 3.43536403E+00 2.12711102E-04-2.78626742E-07 3 3.40268499E-10-7.76035298E-14-1.03135984E+03-3.90841699E+00 4 ! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + ! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclohexane) S(1552) C 6 H 12 G100.000 5000.000 1013.57 1 1.02971711E+01 4.25849611E-02-1.78804089E-05 3.50782975E-09-2.57620459E-13 2 -2.14895730E+04-3.97468895E+01 2.14948453E+00 1.90464706E-02 9.93755402E-05 3 -1.27827876E-07 4.55081799E-11-1.69771906E+04 1.37829703E+01 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + ! group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds- ! CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(PolycyclicRing) S(1594) C 10 H 14 G100.000 5000.000 1610.60 1 2.62003873E+01 4.09912746E-02-1.64970523E-05 2.95117534E-09-1.97488551E-13 2 -9.04338594E+03-1.49348325E+02-1.81060991E+00 1.10557368E-01-8.12855536E-05 3 2.97685174E-08-4.36008967E-12-2.04160386E+01-8.61014347E-01 4 ! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + ! group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs- ! CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ! polycyclic(PolycyclicRing) S(1598) C 12 H 16 G100.000 5000.000 1497.44 1 2.65112712E+01 5.51100240E-02-2.28049036E-05 4.15891845E-09-2.82685474E-13 2 -8.68527124E+03-1.63108818E+02-2.64238840E+00 1.32986195E-01-1.00814382E-04 3 3.88891466E-08-6.08096524E-12 4.58808434E+01-1.06883331E+01 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + ! group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + ! other(R) + group(Cds-CdsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ! ring(Cyclohexene) + ring(Cyclohexene) + radical(C=CCJC=C) S(1601) C 12 H 15 G100.000 5000.000 962.54 1 2.44167329E+01 4.72338386E-02-1.60316015E-05 3.04433039E-09-2.30964440E-13 2 1.58863260E+04-1.09616860E+02 1.32032751E-01 4.34336983E-02 1.53081006E-04 3 -2.27111631E-07 8.89033435E-11 2.54124126E+04 3.18148758E+01 4 ! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + ! group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + ! other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ! polycyclic(PolycyclicRing) S(1608) C 12 H 14 G100.000 5000.000 977.53 1 3.02806635E+01 4.04053300E-02-1.44917039E-05 2.72525470E-09-2.01161705E-13 2 2.72305997E+03-1.82116664E+02-2.01230045E+00 1.02664751E-01-2.79559974E-06 3 -7.83825632E-08 3.92449343E-11 1.23753518E+04-9.97782561E+00 4 END REACTIONS KCAL/MOLE MOLES ! Reaction index: Chemkin #1; RMG #1 ! Library reaction: ditbutylsulfide S2(7)=S2JJ(8) 2.100e+10 1.000 0.000 ! Reaction index: Chemkin #2; RMG #2 ! Library reaction: ditbutylsulfide C4H8JSH(9)=C4H9SJ(10) 3.760e+03 2.400 12.280 ! Reaction index: Chemkin #3; RMG #3 ! Library reaction: ditbutylsulfide HSJ(11)+HSJ(11)+M=HSSH(12)+M 8.700e+18 -0.760 0.000 ! Reaction index: Chemkin #4; RMG #53 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CsCs_Cds-HH;SsJ-H) C4H8(3)+HSJ(11)=C4H8JSH(9) 2.480e+02 2.914 -0.332 ! Reaction index: Chemkin #5; RMG #8 ! Template reaction: 1,3_Insertion_RSR ! Exact match found for rate rule (Cd/H2_Cd/Cs2;H_SCs(CsCsCs)) ! Multiplied by reaction path degeneracy 4 C4H8(3)+C4H9SH(4)=DTBS(1) 4.960e+00 3.330 40.400 ! Reaction index: Chemkin #6; RMG #19 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 2 H2S(2)+C4H8JSH(9)=C4H9SH(4)+HSJ(11) 3.340e+01 3.060 -0.400 ! Reaction index: Chemkin #7; RMG #21 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;S_pri_rad) C4H9SH(4)+HSJ(11)=H2S(2)+C4H9SJ(10) 9.030e+02 3.150 -0.500 ! Reaction index: Chemkin #8; RMG #63 ! Template reaction: 1,3_Insertion_RSR ! Exact match found for rate rule (Cd/H2_Cd/Cs2;H_SH) ! Multiplied by reaction path degeneracy 8 C4H8(3)+H2S(2)=C4H9SH(4) 3.736e+02 3.020 42.000 ! Reaction index: Chemkin #9; RMG #81 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/H2/Cs) C4H9SH(4)+C4H8JSH(9)=C4H9SH(4)+C4H9SJ(10) 2.080e+01 3.060 -0.700 ! Reaction index: Chemkin #10; RMG #5 ! Template reaction: R_Recombination ! Exact match found for rate rule (SsJ-Cs;C_rad/Cs3) C4H9SJ(10)+C4H9(15)=DTBS(1) 8.940e+07 1.540 -1.320 ! Reaction index: Chemkin #11; RMG #75 ! Template reaction: R_Recombination ! Estimated using template (SJ;C_ter_rad) for rate rule (SsJ-H;C_rad/Cs3) HSJ(11)+C4H9(15)=C4H9SH(4) 5.935e+08 1.395 -1.030 ! Reaction index: Chemkin #12; RMG #86 ! Template reaction: SubstitutionS ! Estimated using template (S-HSs;CsJ) for rate rule (S-HSs(H);CsJ-CsCsCs) ! Multiplied by reaction path degeneracy 2 HSSH(12)+C4H9(15)=C4H9SH(4)+HSJ(11) 2.020e+04 2.410 4.693 ! Reaction index: Chemkin #13; RMG #89 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C4H8JSH(9)+C4H9(15)=C4H9SH(4)+C4H8(3) 2.070e+14 -0.350 0.000 ! Reaction index: Chemkin #14; RMG #100 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H/Cs3;C_rad/H2/Cs) C4H10(5)+C4H8JSH(9)=C4H9SH(4)+C4H9(15) 1.060e-03 4.340 5.000 ! Reaction index: Chemkin #15; RMG #102 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/Cs3) C4H9SH(4)+C4H9(15)=C4H10(5)+C4H9SJ(10) 1.380e+02 3.060 -3.200 ! Reaction index: Chemkin #16; RMG #104 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/Cs3) ! Multiplied by reaction path degeneracy 2 H2S(2)+C4H9(15)=C4H10(5)+HSJ(11) 2.580e+02 3.060 -3.100 ! Reaction index: Chemkin #17; RMG #187 ! Template reaction: Disproportionation ! Estimated using template (S_sec_rad;Cmethyl_Rrad) for rate rule (S_rad/NonDeC;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C4H9(15)+C4H9SJ(10)=C4H9SH(4)+C4H8(3) 8.811e+12 0.000 0.000 ! Reaction index: Chemkin #18; RMG #189 ! Template reaction: Disproportionation ! Estimated using template (S_rad;XH_s_Rrad) for rate rule (S_pri_rad;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C4H9(15)+HSJ(11)=H2S(2)+C4H8(3) 7.316e+08 1.043 -1.400 ! Reaction index: Chemkin #19; RMG #208 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/Cs3;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C4H9(15)+C4H9(15)=C4H10(5)+C4H8(3) 2.574e+16 -1.100 0.000 ! Reaction index: Chemkin #20; RMG #133 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 4 C6H10(6)+C4H8JSH(9)=C4H9SH(4)+C6H9(64) 3.612e-03 4.340 3.500 ! Reaction index: Chemkin #21; RMG #140 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/H/CdCs) C4H9SH(4)+C6H9(64)=C6H10(6)+C4H9SJ(10) 1.930e+02 3.060 5.700 ! Reaction index: Chemkin #22; RMG #148 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/H/CdCs) ! Multiplied by reaction path degeneracy 2 H2S(2)+C6H9(64)=C6H10(6)+HSJ(11) 2.320e+02 3.060 7.400 ! Reaction index: Chemkin #23; RMG #161 ! Template reaction: Disproportionation ! Estimated using template (C_sec_rad;Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C6H9(64)+C4H9(15)=C6H10(6)+C4H8(3) 2.923e+13 -0.350 0.000 ! Reaction index: Chemkin #24; RMG #206 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/Cs3) ! Multiplied by reaction path degeneracy 4 C4H9(15)+C6H10(6)=C4H10(5)+C6H9(64) 2.804e-03 4.340 1.900 ! Reaction index: Chemkin #25; RMG #138 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CsH_Cds-CsH;SsJ-Cs) ! Multiplied by reaction path degeneracy 2 C6H10(6)+C4H9SJ(10)=S(75) 4.960e+02 2.914 -0.332 ! Reaction index: Chemkin #26; RMG #204 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH;CsJ-CsCsCs) ! Multiplied by reaction path degeneracy 2 C4H9(15)+C6H10(6)=C10H19(99) 1.216e+03 2.410 3.620 ! Reaction index: Chemkin #27; RMG #334 ! Template reaction: R_Recombination ! Estimated using template (C_sec_rad;C_sec_rad) for rate rule (C_rad/H/CdCs;C_rad/H/CdCs) C6H9(64)+C6H9(64)=S(146) 1.275e+14 -0.350 0.000 ! Reaction index: Chemkin #28; RMG #236 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H2/Cs;C/H2/Nd_Csrad) for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C4H8JSH(9)=C4H9SH(4)+C6H8(102) 2.900e+12 0.000 0.000 ! Reaction index: Chemkin #29; RMG #249 ! Template reaction: Disproportionation ! Estimated using template (S_sec_rad;Cpri_Rrad) for rate rule (S_rad/NonDeC;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C4H9SJ(10)=C4H9SH(4)+C6H8(102) 1.438e+00 3.130 -3.650 ! Reaction index: Chemkin #30; RMG #259 ! Template reaction: Disproportionation ! Estimated using template (S_rad;XH_s_Rrad) for rate rule (S_pri_rad;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+HSJ(11)=H2S(2)+C6H8(102) 1.626e+08 1.043 -1.400 ! Reaction index: Chemkin #31; RMG #312 ! Template reaction: Disproportionation ! Estimated using template (C_rad/Cs3;C/H2/Nd_Csrad) for rate rule (C_rad/Cs3;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C4H9(15)=C4H10(5)+C6H8(102) 4.320e+14 -0.750 0.000 ! Reaction index: Chemkin #32; RMG #321 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C6H9(64)=C6H10(6)+C6H8(102) 1.526e+12 0.000 -0.550 ! Reaction index: Chemkin #33; RMG #771 ! Template reaction: Birad_recombination ! Estimated using template (R6;C_rad_out_single;Cpri_rad_out_single) for rate rule (R6_SDSDS;C_rad_out_2H;Cpri_rad_out_2H) ! Multiplied by reaction path degeneracy 2 C6H8(239)=C6H8(102) 5.068e+11 0.069 1.960 ! Reaction index: Chemkin #34; RMG #937 ! Template reaction: Birad_recombination ! Estimated using template (R4;C_rad_out_single;Cpri_rad_out_single) for rate rule (R4_SDS;C_rad_out_H/OneDe;Cpri_rad_out_2H) ! Multiplied by reaction path degeneracy 2 C6H8(239)=C6H8(312) 3.240e+12 -0.305 1.980 ! Reaction index: Chemkin #35; RMG #146 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CsH_Cds-CsH;SsJ-H) ! Multiplied by reaction path degeneracy 2 C6H10(6)+HSJ(11)=C6H11S(80) 4.960e+02 2.914 -0.332 ! Reaction index: Chemkin #36; RMG #355 ! Template reaction: 1,3_Insertion_RSR ! Estimated using template (Cd/unsub_Cd/disub;H_SCs) for rate rule (Cd/H2_Cd/Cs2;H_SCs) ! Multiplied by reaction path degeneracy 4 C4H8(3)+C6H11S(80)=S(75) 2.597e+01 3.200 40.150 ! Reaction index: Chemkin #37; RMG #846 ! Template reaction: Diels_alder_addition ! Estimated using template (diene_monosubNd_monosubNd_out;diene_in_2H;ene_monosub_monosub) for rate rule ! (diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_HNd) ! Multiplied by reaction path degeneracy 4 C6H8(102)+C6H10(6)=S(275) 5.040e+09 0.000 16.690 ! Reaction index: Chemkin #38; RMG #41 ! Template reaction: H_Abstraction ! Estimated using template (C/H3/Cd;C_rad/H2/Cs) for rate rule (C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 6 C4H8(3)+C4H8JSH(9)=C4H9SH(4)+C4H7(28) 1.740e-03 4.340 5.000 ! Reaction index: Chemkin #39; RMG #51 ! Template reaction: H_Abstraction ! Estimated using template (Cs_H;S_rad) for rate rule (C/H3/Cd\Cs_Cd\H2;S_rad/NonDeC) ! Multiplied by reaction path degeneracy 6 C4H8(3)+C4H9SJ(10)=C4H9SH(4)+C4H7(28) 3.512e+02 3.460 1.510 ! Reaction index: Chemkin #40; RMG #55 ! Template reaction: H_Abstraction ! Estimated using template (Cs_H;S_rad) for rate rule (C/H3/Cd\Cs_Cd\H2;S_pri_rad) ! Multiplied by reaction path degeneracy 6 C4H8(3)+HSJ(11)=H2S(2)+C4H7(28) 3.512e+02 3.460 1.510 ! Reaction index: Chemkin #41; RMG #65 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cd;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C4H7(28)+C4H9(15)=C4H8(3)+C4H8(3) 2.061e+14 -0.350 -0.130 ! Reaction index: Chemkin #42; RMG #199 ! Template reaction: H_Abstraction ! Estimated using template (C/H3/Cd;C_rad/Cs3) for rate rule (C/H3/Cd\Cs_Cd\H2;C_rad/Cs3) ! Multiplied by reaction path degeneracy 6 C4H9(15)+C4H8(3)=C4H10(5)+C4H7(28) 2.028e-03 4.340 3.700 ! Reaction index: Chemkin #43; RMG #285 ! Template reaction: H_Abstraction ! Estimated using template (C/H2/CdCs;C_rad/H2/Cd) for rate rule (C/H2/CdCs;C_rad/H2/Cd\Cs_Cd\H2) ! Multiplied by reaction path degeneracy 4 C6H10(6)+C4H7(28)=C6H9(64)+C4H8(3) 1.808e-02 4.340 11.200 ! Reaction index: Chemkin #44; RMG #823 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H2/Cd;C/H2/Nd_Csrad) for rate rule (C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C4H7(28)+C6H9(64)=C6H8(102)+C4H8(3) 2.900e+12 0.000 -0.130 ! Reaction index: Chemkin #45; RMG #11 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 18 DTBS(1)+C4H8JSH(9)=C4H9SH(4)+C8H17S(18) 1.656e-02 4.340 9.200 ! Reaction index: Chemkin #46; RMG #13 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/H2/Cs) C4H9SH(4)+C8H17S(18)=DTBS(1)+C4H9SJ(10) 2.080e+01 3.060 -0.700 ! Reaction index: Chemkin #47; RMG #15 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 2 H2S(2)+C8H17S(18)=DTBS(1)+HSJ(11) 3.340e+01 3.060 -0.400 ! Reaction index: Chemkin #48; RMG #45 ! Template reaction: 1,3_Insertion_RSR ! Estimated using template (Cd/unsub_Cd/disub;H_SCs) for rate rule (Cd/H2_Cd/Cs2;H_SCs) ! Multiplied by reaction path degeneracy 4 C4H8(3)+C4H8JSH(9)=C8H17S(18) 2.597e+01 3.200 40.150 ! Reaction index: Chemkin #49; RMG #49 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CsCs_Cds-HH;SsJ-Cs) C4H8(3)+C4H9SJ(10)=C8H17S(18) 2.480e+02 2.914 -0.332 ! Reaction index: Chemkin #50; RMG #61 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C8H17S(18)+C4H9(15)=C4H8(3)+DTBS(1) 2.070e+14 -0.350 0.000 ! Reaction index: Chemkin #51; RMG #193 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H/Cs3;C_rad/H2/Cs) C4H10(5)+C8H17S(18)=C4H9(15)+DTBS(1) 1.060e-03 4.340 5.000 ! Reaction index: Chemkin #52; RMG #272 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 4 C6H10(6)+C8H17S(18)=C6H9(64)+DTBS(1) 3.612e-03 4.340 3.500 ! Reaction index: Chemkin #53; RMG #817 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H2/Cs;C/H2/Nd_Csrad) for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C8H17S(18)+C6H9(64)=C6H8(102)+DTBS(1) 2.900e+12 0.000 0.000 ! Reaction index: Chemkin #54; RMG #2228 ! Template reaction: H_Abstraction ! Estimated using template (C/H3/Cd;C_rad/H2/Cs) for rate rule (C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 6 C4H8(3)+C8H17S(18)=C4H7(28)+DTBS(1) 1.740e-03 4.340 5.000 ! Reaction index: Chemkin #55; RMG #2184 ! Template reaction: Intra_R_Add_Endocyclic ! Estimated using template (Rn;multiplebond_intra;radadd_intra) for rate rule (R3_D;doublebond_intra_secNd_2H;radadd_intra_cs2H) C4H7(28)=C4H7(781) 1.000e+09 0.190 20.000 ! Reaction index: Chemkin #56; RMG #54 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds-HH_Cds;SsJ-H) for rate rule (Cds-HH_Cds-CsCs;SsJ-H) C4H8(3)+HSJ(11)=C4H9S(40) 2.490e+03 2.700 -0.800 ! Reaction index: Chemkin #57; RMG #2863 ! Template reaction: intra_substitutionS_isomerization ! Estimated using template (XSYJ;YJ;S-RR) for rate rule (XSR3J_S;CsJ-3-CsHH;S-HC) C4H8JSH(9)=C4H9S(40) 3.078e+11 0.160 26.900 ! Reaction index: Chemkin #58; RMG #50 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds-HH_Cds;SsJ-Cs) for rate rule (Cds-HH_Cds-CsCs;SsJ-Cs) C4H8(3)+C4H9SJ(10)=C8H17S(39) 7.390e+01 3.100 1.300 ! Reaction index: Chemkin #59; RMG #2499 ! Template reaction: intra_substitutionS_isomerization ! Estimated using template (XSYJ;YJ;S-RR) for rate rule (XSR3J_S;CsJ-3-CsHH;S-Cs(CsCsCs)C) C8H17S(18)=C8H17S(39) 3.078e+11 0.160 26.900 ! Reaction index: Chemkin #60; RMG #2911 ! Template reaction: 1,3_Insertion_RSR ! Estimated using template (Cd/unsub_Cd/disub;H_SCs) for rate rule (Cd/H2_Cd/Cs2;H_SCs) ! Multiplied by reaction path degeneracy 4 C4H9S(40)+C4H8(3)=C8H17S(39) 2.597e+01 3.200 40.150 ! Reaction index: Chemkin #61; RMG #306 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH;CsJ-CdCsH) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C6H10(6)=S(134) 3.700e+03 2.410 12.850 ! Reaction index: Chemkin #62; RMG #679 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C8H17S(18)+S(134)=S(146)+DTBS(1) 2.900e+12 0.000 0.000 ! Reaction index: Chemkin #63; RMG #690 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cd;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C4H7(28)+S(134)=S(146)+C4H8(3) 2.900e+12 0.000 -0.130 ! Reaction index: Chemkin #64; RMG #693 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C4H8JSH(9)+S(134)=S(146)+C4H9SH(4) 2.900e+12 0.000 0.000 ! Reaction index: Chemkin #65; RMG #702 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C6H9(64)+S(134)=S(146)+C6H10(6) 1.526e+12 0.000 -0.550 ! Reaction index: Chemkin #66; RMG #3459 ! Template reaction: Disproportionation ! Estimated using template (S_sec_rad;Cpri_Rrad) for rate rule (S_rad/NonDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 S(134)+C4H9SJ(10)=C4H9SH(4)+S(146) 1.438e+00 3.130 -3.650 ! Reaction index: Chemkin #67; RMG #3473 ! Template reaction: Disproportionation ! Estimated using template (S_rad;XH_s_Rrad) for rate rule (S_pri_rad;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 S(134)+HSJ(11)=H2S(2)+S(146) 1.626e+08 1.043 -1.400 ! Reaction index: Chemkin #68; RMG #3553 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/Cs3;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 S(134)+C4H9(15)=C4H10(5)+S(146) 4.320e+14 -0.750 0.000 ! Reaction index: Chemkin #69; RMG #311 ! Template reaction: 2+2_cycloaddition_Cd ! Estimated using template (db;doublebond) for rate rule (db_HNd_HNd;mb_db_HNd) ! Multiplied by reaction path degeneracy 4 C6H9(64)+C6H10(6)=S(137) 2.768e+11 0.000 43.720 ! Reaction index: Chemkin #70; RMG #3363 ! Template reaction: Intra_R_Add_Exocyclic ! Exact match found for rate rule (R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd) ! Multiplied by reaction path degeneracy 2 S(134)=S(137) 2.140e+12 0.210 17.080 DUPLICATE ! Reaction index: Chemkin #71; RMG #3389 ! Template reaction: Intra_R_Add_Endocyclic ! Estimated using template (Rn;multiplebond_intra;radadd_intra) for rate rule (R8;doublebond_intra_pri;radadd_intra_csHNd) S(134)=S(137) 1.000e+09 0.190 20.000 DUPLICATE ! Reaction index: Chemkin #72; RMG #791 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 4 C6H8(102)+C4H8JSH(9)=C4H9SH(4)+C6H7(241) 3.612e-03 4.340 3.500 ! Reaction index: Chemkin #73; RMG #802 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/H/CdCs) ! Ea raised from 50.5 to 52.9 kJ/mol to match endothermicity of reaction. C4H9SH(4)+C6H7(241)=C6H8(102)+C4H9SJ(10) 1.930e+02 3.060 12.639 ! Reaction index: Chemkin #74; RMG #809 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/H/CdCs) ! Multiplied by reaction path degeneracy 2 ! Ea raised from 60.9 to 61.7 kJ/mol to match endothermicity of reaction. H2S(2)+C6H7(241)=C6H8(102)+HSJ(11) 2.320e+02 3.060 14.747 ! Reaction index: Chemkin #75; RMG #822 ! Template reaction: Disproportionation ! Estimated using template (C_sec_rad;Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C6H7(241)+C4H9(15)=C6H8(102)+C4H8(3) 2.923e+13 -0.350 0.000 ! Reaction index: Chemkin #76; RMG #852 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/Cs3) ! Multiplied by reaction path degeneracy 4 C6H8(102)+C4H9(15)=C4H10(5)+C6H7(241) 2.804e-03 4.340 1.900 ! Reaction index: Chemkin #77; RMG #863 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H/CdCs) ! Multiplied by reaction path degeneracy 4 C6H8(102)+C6H9(64)=C6H10(6)+C6H7(241) 9.160e-03 4.340 11.700 ! Reaction index: Chemkin #78; RMG #900 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C6H7(241)+S(134)=C6H8(102)+S(146) 1.526e+12 0.000 -0.550 ! Reaction index: Chemkin #79; RMG #907 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C6H9(64)=C6H8(102)+C6H8(102) 1.526e+12 0.000 -0.550 ! Reaction index: Chemkin #80; RMG #2360 ! Template reaction: H_Abstraction ! Estimated using template (C/H2/CdCs;C_rad/H2/Cd) for rate rule (C/H2/CdCs;C_rad/H2/Cd\Cs_Cd\H2) ! Multiplied by reaction path degeneracy 4 C4H7(28)+C6H8(102)=C4H8(3)+C6H7(241) 1.808e-02 4.340 11.200 ! Reaction index: Chemkin #81; RMG #2595 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 4 C8H17S(18)+C6H8(102)=DTBS(1)+C6H7(241) 3.612e-03 4.340 3.500 ! Reaction index: Chemkin #82; RMG #4445 ! Template reaction: Intra_R_Add_Exocyclic ! Exact match found for rate rule (R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd) C6H7(241)=C6H7(1143) 3.310e+12 0.210 13.990 DUPLICATE ! Reaction index: Chemkin #83; RMG #4458 ! Template reaction: Intra_R_Add_Endocyclic ! Estimated using template (R5_SM;multiplebond_intra;radadd_intra) for rate rule (R5_SD_D;doublebond_intra_pri_HNd;radadd_intra_csHNd) C6H7(241)=C6H7(1143) 1.000e+10 0.190 30.000 DUPLICATE ! Reaction index: Chemkin #84; RMG #7 ! Template reaction: R_Recombination ! Exact match found for rate rule (C_rad/H2/Cs;H_rad) C8H17S(18)+H(19)=DTBS(1) 1.000e+14 0.000 0.000 ! Reaction index: Chemkin #85; RMG #17 ! Template reaction: R_Recombination ! Exact match found for rate rule (SsJ-H;H_rad) HSJ(11)+H(19)=H2S(2) 7.070e+12 0.560 -0.080 ! Reaction index: Chemkin #86; RMG #23 ! Template reaction: SubstitutionS ! Exact match found for rate rule (S-HSs(H);HJ) ! Multiplied by reaction path degeneracy 2 HSSH(12)+H(19)=H2S(2)+HSJ(11) 1.086e+09 1.560 0.800 ! Reaction index: Chemkin #87; RMG #27 ! Template reaction: R_Recombination ! Exact match found for rate rule (C_rad/H2/Cd;H_rad) C4H7(28)+H(19)=C4H8(3) 2.920e+13 0.180 0.124 ! Reaction index: Chemkin #88; RMG #76 ! Template reaction: R_Recombination ! Exact match found for rate rule (C_rad/H2/Cs;H_rad) C4H8JSH(9)+H(19)=C4H9SH(4) 1.000e+14 0.000 0.000 ! Reaction index: Chemkin #89; RMG #77 ! Template reaction: R_Recombination ! Estimated using template (H_rad;SJ) for rate rule (H_rad;SsJ-Cs) H(19)+C4H9SJ(10)=C4H9SH(4) 7.070e+12 0.560 -0.080 ! Reaction index: Chemkin #90; RMG #95 ! Template reaction: R_Recombination ! Estimated using template (Cs_rad;H_rad) for rate rule (C_rad/Cs3;H_rad) C4H9(15)+H(19)=C4H10(5) 5.000e+13 0.000 0.000 ! Reaction index: Chemkin #91; RMG #117 ! Template reaction: R_Recombination ! Estimated using template (C_rad/H/OneDeC;H_rad) for rate rule (C_rad/H/CdCs;H_rad) C6H9(64)+H(19)=C6H10(6) 2.920e+13 0.180 0.124 ! Reaction index: Chemkin #92; RMG #175 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-HH_Cds-CsCs;HJ) C4H8(3)+H(19)=C4H9(15) 2.880e+08 1.640 -0.010 ! Reaction index: Chemkin #93; RMG #185 ! Template reaction: SubstitutionS ! S-Cs(HHH)H;CsJ-CsCsCsExact match found for rate rule (S-CsH;CsJ-CsCsCs) C4H9(15)+C4H8JSH(9)=C8H17S(18)+H(19) 7.520e-03 3.430 21.126 ! Reaction index: Chemkin #94; RMG #194 ! Template reaction: SubstitutionS ! Exact match found for rate rule (S-HCs(CsCsCs);HJ) C4H9SH(4)+H(19)=C4H9(15)+H2S(2) 2.790e+08 1.630 2.400 ! Reaction index: Chemkin #95; RMG #201 ! Template reaction: SubstitutionS ! Estimated using template (S-Cs(NonDe)Cs(NonDe);HJ) for rate rule (S-Cs(CsCsCs)Cs(CsCsCs);HJ) ! Multiplied by reaction path degeneracy 2 DTBS(1)+H(19)=C4H9(15)+C4H9SH(4) 2.159e+08 1.593 3.454 ! Reaction index: Chemkin #96; RMG #211 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CdH;HJ) ! Multiplied by reaction path degeneracy 2 C6H8(102)+H(19)=C6H9(64) 2.700e+08 1.640 0.380 ! Reaction index: Chemkin #97; RMG #774 ! Template reaction: R_Recombination ! Estimated using template (C_rad/H/OneDeC;H_rad) for rate rule (C_rad/H/CdCs;H_rad) C6H7(241)+H(19)=C6H8(102) 2.920e+13 0.180 0.124 ! Reaction index: Chemkin #98; RMG #1812 ! Template reaction: SubstitutionS ! S-Cs(HHH)H;CsJ-CsCsCsExact match found for rate rule (S-CsH;CsJ-CsCsCs) C6H11S(80)+C4H9(15)=S(75)+H(19) 7.520e-03 3.430 18.576 ! Reaction index: Chemkin #99; RMG #2933 ! Template reaction: SubstitutionS ! S-Cs(HHH)H;CsJ-CsCsCsExact match found for rate rule (S-CsH;CsJ-CsCsCs) C4H9S(40)+C4H9(15)=C8H17S(39)+H(19) 7.520e-03 3.430 16.600 ! Reaction index: Chemkin #100; RMG #3366 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH;HJ) ! Multiplied by reaction path degeneracy 2 S(146)+H(19)=S(134) 2.920e+08 1.640 1.370 ! Reaction index: Chemkin #101; RMG #156 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C8H17S(18)+C6H11(71)=C6H10(6)+DTBS(1) 5.800e+12 0.000 0.000 ! Reaction index: Chemkin #102; RMG #162 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cd;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C4H7(28)+C6H11(71)=C6H10(6)+C4H8(3) 5.800e+12 0.000 -0.130 ! Reaction index: Chemkin #103; RMG #167 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C4H8JSH(9)+C6H11(71)=C6H10(6)+C4H9SH(4) 5.800e+12 0.000 0.000 ! Reaction index: Chemkin #104; RMG #172 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H9(64)+C6H11(71)=C6H10(6)+C6H10(6) 3.052e+12 0.000 -0.550 ! Reaction index: Chemkin #105; RMG #841 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/OneDe;C/H2/Nd_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H7(241)+C6H11(71)=C6H8(102)+C6H10(6) 3.052e+12 0.000 -0.550 ! Reaction index: Chemkin #106; RMG #5736 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH;HJ) ! Multiplied by reaction path degeneracy 2 H(19)+C6H10(6)=C6H11(71) 2.920e+08 1.640 1.370 ! Reaction index: Chemkin #107; RMG #5890 ! Template reaction: Disproportionation ! Estimated using template (S_sec_rad;Cpri_Rrad) for rate rule (S_rad/NonDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H11(71)+C4H9SJ(10)=C4H9SH(4)+C6H10(6) 2.876e+00 3.130 -3.650 ! Reaction index: Chemkin #108; RMG #5895 ! Template reaction: Disproportionation ! Estimated using template (S_rad;XH_s_Rrad) for rate rule (S_pri_rad;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H11(71)+HSJ(11)=H2S(2)+C6H10(6) 3.251e+08 1.043 -1.400 ! Reaction index: Chemkin #109; RMG #5931 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/Cs3;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H11(71)+C4H9(15)=C4H10(5)+C6H10(6) 8.640e+14 -0.750 0.000 ! Reaction index: Chemkin #110; RMG #4448 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CdH_Cds-CdH;HJ) ! Multiplied by reaction path degeneracy 6 C6H6(1146)+H(19)=C6H7(241) 9.720e+08 1.640 0.920 ! Reaction index: Chemkin #111; RMG #4483 ! Template reaction: Disproportionation ! Estimated using template (C_pri_rad;Cpri_Rrad) for rate rule (C_rad/H2/Cs;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C4H8JSH(9)=C4H9SH(4)+C6H6(1146) 2.009e+12 0.000 -0.043 ! Reaction index: Chemkin #112; RMG #4507 ! Template reaction: Disproportionation ! Estimated using template (S_sec_rad;Cpri_Rrad) for rate rule (S_rad/NonDeC;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C4H9SJ(10)=C4H9SH(4)+C6H6(1146) 1.438e+00 3.130 -3.650 ! Reaction index: Chemkin #113; RMG #4521 ! Template reaction: Disproportionation ! Estimated using template (S_rad;XH_s_Rrad) for rate rule (S_pri_rad;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+HSJ(11)=H2S(2)+C6H6(1146) 1.626e+08 1.043 -1.400 ! Reaction index: Chemkin #114; RMG #4615 ! Template reaction: Disproportionation ! Estimated using template (C_ter_rad;Cpri_Rrad) for rate rule (C_rad/Cs3;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C4H9(15)=C4H10(5)+C6H6(1146) 4.320e+14 -0.750 0.000 ! Reaction index: Chemkin #115; RMG #4629 ! Template reaction: Disproportionation ! Estimated using template (C_sec_rad;Cpri_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C6H9(64)=C6H10(6)+C6H6(1146) 2.530e+08 1.000 0.238 ! Reaction index: Chemkin #116; RMG #4955 ! Template reaction: Disproportionation ! Estimated using template (C_pri_rad;Cpri_Rrad) for rate rule (C_rad/H2/Cd;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C4H7(28)=C4H8(3)+C6H6(1146) 2.009e+12 0.000 -0.043 ! Reaction index: Chemkin #117; RMG #4990 ! Template reaction: Disproportionation ! Estimated using template (C_pri_rad;Cpri_Rrad) for rate rule (C_rad/H2/Cs;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C8H17S(18)=DTBS(1)+C6H6(1146) 2.009e+12 0.000 -0.043 ! Reaction index: Chemkin #118; RMG #5174 ! Template reaction: Disproportionation ! Estimated using template (C_sec_rad;Cpri_Rrad) for rate rule (C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H7(241)+C6H7(241)=C6H8(102)+C6H6(1146) 2.530e+08 1.000 0.238 ! Reaction index: Chemkin #119; RMG #5903 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/NonDeC;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 12 S(1552)+C8H17S(18)=C6H11(71)+DTBS(1) 1.104e-02 4.340 7.000 ! Reaction index: Chemkin #120; RMG #5905 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;C_rad/H/NonDeC) ! Multiplied by reaction path degeneracy 2 C6H11(71)+H2S(2)=S(1552)+HSJ(11) 6.760e+01 3.060 -1.400 ! Reaction index: Chemkin #121; RMG #5915 ! Template reaction: H_Abstraction ! Estimated using template (C/H3/Cd;C_rad/H/NonDeC) for rate rule (C/H3/Cd\Cs_Cd\H2;C_rad/H/NonDeC) ! Multiplied by reaction path degeneracy 6 C6H11(71)+C4H8(3)=S(1552)+C4H7(28) 2.016e-03 4.340 4.700 ! Reaction index: Chemkin #122; RMG #5917 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/NonDeC;C_rad/H2/Cs) ! Multiplied by reaction path degeneracy 12 S(1552)+C4H8JSH(9)=C6H11(71)+C4H9SH(4) 1.104e-02 4.340 7.000 ! Reaction index: Chemkin #123; RMG #5918 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;C_rad/H/NonDeC) C6H11(71)+C4H9SH(4)=S(1552)+C4H9SJ(10) 3.910e+01 3.060 -1.600 ! Reaction index: Chemkin #124; RMG #5921 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/NonDeC;C_rad/Cs3) ! Multiplied by reaction path degeneracy 12 S(1552)+C4H9(15)=C6H11(71)+C4H10(5) 8.496e-03 4.340 7.200 ! Reaction index: Chemkin #125; RMG #5928 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H/NonDeC) ! Multiplied by reaction path degeneracy 4 C6H11(71)+C6H10(6)=S(1552)+C6H9(64) 3.412e-03 4.340 3.100 ! Reaction index: Chemkin #126; RMG #5930 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H/NonDeC;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 9 C6H11(71)+C4H9(15)=S(1552)+C4H8(3) 1.899e+15 -0.700 0.000 ! Reaction index: Chemkin #127; RMG #5935 ! Template reaction: Disproportionation ! Estimated using template (C_rad/H/NonDeC;C/H2/Nd_Csrad) for rate rule (C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H11(71)+C6H9(64)=S(1552)+C6H8(102) 1.026e+14 -0.350 0.000 ! Reaction index: Chemkin #128; RMG #5989 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;C_rad/H/NonDeC) ! Multiplied by reaction path degeneracy 4 C6H11(71)+C6H8(102)=S(1552)+C6H7(241) 3.412e-03 4.340 3.100 ! Reaction index: Chemkin #129; RMG #6104 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H/NonDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 2 C6H11(71)+S(134)=S(1552)+S(146) 1.026e+14 -0.350 0.000 ! Reaction index: Chemkin #130; RMG #6137 ! Template reaction: Disproportionation ! Estimated using template (C_sec_rad;Cpri_Rrad) for rate rule (C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 2 C6H11(71)+C6H7(241)=S(1552)+C6H6(1146) 2.530e+08 1.000 0.238 ! Reaction index: Chemkin #131; RMG #6179 ! Template reaction: R_Recombination ! Exact match found for rate rule (C_rad/H/NonDeC;H_rad) C6H11(71)+H(19)=S(1552) 2.000e+13 0.000 0.000 ! Reaction index: Chemkin #132; RMG #6180 ! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H/NonDeC;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 C6H11(71)+C6H11(71)=S(1552)+C6H10(6) 2.052e+14 -0.350 0.000 ! Reaction index: Chemkin #133; RMG #800 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CsH_Cds-CdH;SsJ-Cs) ! Multiplied by reaction path degeneracy 2 C6H8(102)+C4H9SJ(10)=S(253) 4.960e+02 2.914 -0.332 ! Reaction index: Chemkin #134; RMG #4582 ! Template reaction: 1,3_Insertion_RSR ! Estimated using template (Cd_Cd;H_SR) for rate rule (Cd/H/Nd_Cd/H/De;H_SCs(CsCsCs)) ! Multiplied by reaction path degeneracy 4 C6H7(241)+C4H9SH(4)=S(253) 5.600e+01 3.239 41.764 ! Reaction index: Chemkin #135; RMG #801 ! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds;SsJ) for rate rule (Cds-CdH_Cds-CsH;SsJ-Cs) ! Multiplied by reaction path degeneracy 2 C6H8(102)+C4H9SJ(10)=S(254) 4.960e+02 2.914 -0.332 ! Reaction index: Chemkin #136; RMG #6403 ! Template reaction: intra_H_migration ! Estimated using template (R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) for rate rule (R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd) ! Multiplied by reaction path degeneracy 4 S(254)=S(253) 1.364e+10 0.730 30.500 DUPLICATE ! Reaction index: Chemkin #137; RMG #6435 ! Template reaction: intra_substitutionS_isomerization ! Estimated using template (XSYJ;YJ;S-RR) for rate rule (XSR3J_S;CsJ-3-CsCsH;S-Cs(CsCsCs)C) ! Multiplied by reaction path degeneracy 2 S(254)=S(253) 6.156e+11 0.160 26.900 DUPLICATE ! Reaction index: Chemkin #138; RMG #912 ! Template reaction: Diels_alder_addition ! Exact match found for rate rule (diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_HDe) ! Multiplied by reaction path degeneracy 8 C6H8(102)+C6H8(102)=S(289) 1.008e+10 0.000 16.690 ! Reaction index: Chemkin #139; RMG #5727 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs;H_rad) ! Multiplied by reaction path degeneracy 18 H(19)+DTBS(1)=H2(1549)+C8H17S(18) 1.854e+04 3.240 7.100 ! Reaction index: Chemkin #140; RMG #5728 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S_pri;H_rad) ! Multiplied by reaction path degeneracy 2 H(19)+H2S(2)=H2(1549)+HSJ(11) 2.600e+04 3.060 -0.300 ! Reaction index: Chemkin #141; RMG #5730 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cd\Cs_Cd\H2;H_rad) ! Multiplied by reaction path degeneracy 6 H(19)+C4H8(3)=H2(1549)+C4H7(28) 5.028e+03 3.180 4.370 ! Reaction index: Chemkin #142; RMG #5732 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs;H_rad) ! Multiplied by reaction path degeneracy 9 H(19)+C4H9SH(4)=H2(1549)+C4H8JSH(9) 9.270e+03 3.240 7.100 ! Reaction index: Chemkin #143; RMG #5733 ! Template reaction: H_Abstraction ! Exact match found for rate rule (S/H/NonDeC;H_rad) H(19)+C4H9SH(4)=H2(1549)+C4H9SJ(10) 1.750e+04 3.060 -0.600 ! Reaction index: Chemkin #144; RMG #5734 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H/Cs3;H_rad) H(19)+C4H10(5)=H2(1549)+C4H9(15) 4.760e-01 4.340 2.000 ! Reaction index: Chemkin #145; RMG #5738 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;H_rad) ! Multiplied by reaction path degeneracy 4 H(19)+C6H10(6)=H2(1549)+C6H9(64) 9.000e+04 2.670 3.480 ! Reaction index: Chemkin #146; RMG #5740 ! Template reaction: Disproportionation ! Exact match found for rate rule (H_rad;Cmethyl_Csrad) ! Multiplied by reaction path degeneracy 18 H(19)+C4H9(15)=H2(1549)+C4H8(3) 6.498e+13 0.000 0.000 ! Reaction index: Chemkin #147; RMG #5741 ! Template reaction: Disproportionation ! Estimated using template (H_rad;C/H2/Nd_Csrad) for rate rule (H_rad;C/H2/Nd_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 4 H(19)+C6H9(64)=H2(1549)+C6H8(102) 7.240e+12 0.000 0.000 ! Reaction index: Chemkin #148; RMG #5770 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs;H_rad) ! Multiplied by reaction path degeneracy 4 H(19)+C6H8(102)=H2(1549)+C6H7(241) 9.000e+04 2.670 3.480 ! Reaction index: Chemkin #149; RMG #5830 ! Template reaction: Disproportionation ! Exact match found for rate rule (H_rad;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 4 H(19)+S(134)=H2(1549)+S(146) 7.240e+12 0.000 0.000 ! Reaction index: Chemkin #150; RMG #5855 ! Template reaction: Disproportionation ! Estimated using template (H_rad;Cpri_Rrad) for rate rule (H_rad;C/H2/De_Csrad/H/Cd) ! Multiplied by reaction path degeneracy 4 H(19)+C6H7(241)=H2(1549)+C6H6(1146) 7.240e+12 0.000 0.000 ! Reaction index: Chemkin #151; RMG #5870 ! Template reaction: R_Recombination ! Exact match found for rate rule (H_rad;H_rad) H(19)+H(19)=H2(1549) 1.090e+11 0.000 1.500 ! Reaction index: Chemkin #152; RMG #6176 ! Template reaction: Disproportionation ! Exact match found for rate rule (H_rad;C/H2/Nd_Csrad) ! Multiplied by reaction path degeneracy 8 C6H11(71)+H(19)=H2(1549)+C6H10(6) 1.448e+13 0.000 0.000 ! Reaction index: Chemkin #153; RMG #6390 ! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/NonDeC;H_rad) ! Multiplied by reaction path degeneracy 12 S(1552)+H(19)=H2(1549)+C6H11(71) 4.068e+00 4.340 3.800 ! Reaction index: Chemkin #154; RMG #942 ! Template reaction: 1,2-Birad_to_alkene ! Estimated using template (Y_12_02) for rate rule (Y_12_02b) ! Multiplied by reaction path degeneracy 2 C6H8(239)=C6H8(316) 5.020e+07 0.000 0.000 ! Reaction index: Chemkin #155; RMG #284 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-HH_Cds-CsCs;CsJ-CdCsH) C6H9(64)+C4H8(3)=S(127) 4.860e+03 2.410 10.980 ! Reaction index: Chemkin #156; RMG #6244 ! Template reaction: Diels_alder_addition ! Estimated using template (diene_monosubNd_monosubNd_out;diene_in_2H;ene_monosub_monosub) for rate rule ! (diene_monosubNd_monosubNd_out;diene_in_2H;ene_HDe_HDe) ! Multiplied by reaction path degeneracy 12 C6H6(1146)+C6H8(102)=S(1608) 1.512e+10 0.000 16.690 ! Reaction index: Chemkin #157; RMG #6214 ! Template reaction: Diels_alder_addition ! Estimated using template (diene_monosub_monosub_out;diene_in_2H;ene) for rate rule (diene_monosubDe_monosubDe_out;diene_in_2H;ene_HNd_HNd) ! Multiplied by reaction path degeneracy 12 C6H6(1146)+C6H10(6)=S(1598) 1.922e+10 0.000 22.355 ! Reaction index: Chemkin #158; RMG #291 ! Template reaction: 2+2_cycloaddition_Cd ! Estimated using template (db;doublebond) for rate rule (db_2H_Nd2;mb_db_HNd) ! Multiplied by reaction path degeneracy 2 C6H9(64)+C4H8(3)=S(132) 1.384e+11 0.000 43.720 ! Reaction index: Chemkin #159; RMG #9265 ! Template reaction: Intra_R_Add_Exocyclic ! Exact match found for rate rule (R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd) S(127)=S(132) 3.350e+11 0.210 16.650 DUPLICATE ! Reaction index: Chemkin #160; RMG #9287 ! Template reaction: Intra_R_Add_Endocyclic ! Estimated using template (Rn;multiplebond_intra;radadd_intra) for rate rule (R8;doublebond_intra_pri;radadd_intra_csNdNd) S(127)=S(132) 1.000e+09 0.190 20.000 DUPLICATE ! Reaction index: Chemkin #161; RMG #6207 ! Template reaction: Diels_alder_addition ! Estimated using template (diene_monosub_monosub_out;diene_in_2H;ene) for rate rule (diene_monosubDe_monosubDe_out;diene_in_2H;ene_Nd2_2H) ! Multiplied by reaction path degeneracy 12 C6H6(1146)+C4H8(3)=S(1594) 1.922e+10 0.000 22.355 ! Reaction index: Chemkin #162; RMG #6221 ! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CdH_Cds-CdH;CsJ-CdCsH) ! Multiplied by reaction path degeneracy 6 C6H6(1146)+C6H9(64)=S(1601) 1.644e+04 2.410 10.010 ! Reaction index: Chemkin #163; RMG #831 ! Template reaction: Diels_alder_addition ! Estimated using template (diene_monosub_monosub_out;diene_in_2H;ene) for rate rule (diene_monosubNd_monosubNd_out;diene_in_2H;ene_Nd2_2H) ! Multiplied by reaction path degeneracy 4 C6H8(102)+C4H8(3)=S(268) 6.406e+09 0.000 22.355 END