From edd01d5e6fe93daa76b4a2aea994d08a48b487e0 Mon Sep 17 00:00:00 2001 From: Henry Date: Thu, 31 May 2012 11:32:43 +0100 Subject: [PATCH] Removed applications/test/readCHEMKINIII --- .../readCHEMKINIII/CHEMKINdata/chem.inp_DME | 434 --- .../readCHEMKINIII/CHEMKINdata/chem.inp_c7h16 | 533 --- .../CHEMKINdata/chem.inp_c7h16_soot | 1525 -------- .../readCHEMKINIII/CHEMKINdata/chem.inp_c7h8 | 919 ----- .../CHEMKINdata/chem.inp_c8h18_egr | 754 ---- .../readCHEMKINIII/CHEMKINdata/chem.inp_ch4 | 450 --- .../CHEMKINdata/chem.inp_france | 917 ----- .../readCHEMKINIII/CHEMKINdata/chem.inp_sih4 | 117 - .../readCHEMKINIII/CHEMKINdata/ckinterp.f | 3296 ----------------- .../test/readCHEMKINIII/CHEMKINdata/test.inp | 128 - .../test/readCHEMKINIII/CHEMKINdata/therm.dat | 2979 --------------- .../CHEMKINdata/thermo_soot.dat | 436 --- applications/test/readCHEMKINIII/Make/files | 3 - applications/test/readCHEMKINIII/Make/options | 8 - .../test/readCHEMKINIII/Test-readCHEMKINIII.C | 95 - applications/test/readCHEMKINIII/reactions | 875 ----- 16 files changed, 13469 deletions(-) delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_DME delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16 delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16_soot delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h8 delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c8h18_egr delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_ch4 delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_france delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_sih4 delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/ckinterp.f delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/test.inp delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/therm.dat delete mode 100644 applications/test/readCHEMKINIII/CHEMKINdata/thermo_soot.dat delete mode 100644 applications/test/readCHEMKINIII/Make/files delete mode 100644 applications/test/readCHEMKINIII/Make/options delete mode 100644 applications/test/readCHEMKINIII/Test-readCHEMKINIII.C delete mode 100644 applications/test/readCHEMKINIII/reactions diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_DME b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_DME deleted file mode 100644 index bfb87d3c44..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_DME +++ /dev/null @@ -1,434 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIES -H2 O2 OH H H2O O H2O2 HO2 -CH4 CO CO2 HCO CH3O CH2OH CH2O CH3 CH2 CH2(S) CH HCCO CH3O2 CH4O2 -C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CO CH2CO C3H2 C3H3 C3H4 C3H5 C3H6 HCCOH -C2H5OH CH3HCO CH3CHOH CH3OH C4H2 C4H3 CH3OCH3 CH3OCH2 CH3OCH2OOH CH3OCH2OO -CH3OCH2O HCOOCH3 HCOOH CH3OCO -O3 N2 AR C -THERMO ! 1995 NASA COMPILATION + EDGAR DATA -CH3O2 L 1/84C 1H 3O 2N 0G 300.000 5000.00 1 - 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 - 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3 --0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 4 -CH4O2 T12/93C 1H 4O 2N 0G 200.000 6000.000 1 - 0.61600316E+01 0.10239957E-01-0.36101507E-05 0.57550301E-09-0.34178147E-13 2 --0.17654526E+05-0.61911544E+01 0.49652507E+01 0.92343510E-03 0.34455956E-04 3 --0.44469600E-07 0.17456120E-10-0.16726970E+05 0.29880275E+01 4 -C2H5OH L 8/88C 2H 6O 1N 0G 200.000 6000.000 1 - 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 --0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 --0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 -C3H3 BUR 92C 3H 3O 0N 0G 200.000 6000.000 1 - 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2 - 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3 - 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4 -C3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1 - 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2 - 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3 --3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4 -C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1 - 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2 - 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3 --3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4 -C4H2 L 2/93C 4H 2O 0N 0G 200.000 6000.000 1 - 8.66704895E+00 6.71505191E-03-2.35355060E-06 3.73635366E-10-2.21054043E-14 2 - 5.10016978E+04-2.18002050E+01-4.07132393E-01 5.20775143E-02-9.21138340E-05 3 - 8.08657403E-08-2.70422080E-11 5.25957367E+04 2.03240223E+01 5.41222513E+04 4 -C4H3 L 9/89C 4H 3O 0N 0G 298.150 6000.000 1 - 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 - 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 --0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 -C4H4 L 9/89C 4H 4O 0N 0G 200.000 6000.000 1 - 0.82948104E+01 0.11994381E-01-0.42624075E-05 0.68306978E-09-0.40680631E-13 2 - 0.33550866E+05-0.18426826E+02 0.14049083E+01 0.29531073E-01-0.15596302E-04 3 --0.32142002E-08 0.45436937E-11 0.35507830E+05 0.17450183E+02 0.37097268E+05 4 -CH3OCH3 L12/92C 2H 6O 1N 0G 200.000 6000.000 1 - 5.64844183E+00 1.63381899E-02-5.86802367E-06 9.46836869E-10-5.66504738E-14 2 --2.51074690E+04-5.96264939E+00 5.30562279E+00-2.14254272E-03 5.30873244E-05 3 --6.23147136E-08 2.30731036E-11-2.39866295E+04 7.13264209E-01-2.21432171E+04 4 -CH3OCH2 T11/82C 2H 5O 1N 0G 300.000 5000.0 1 - 0.65567484E+01 0.12180723E-01-0.40628420E-05 0.59495830E-09-0.31276214E-13 2 --0.40282515E+04-0.81302772E+01 0.35953999E+01 0.13379216E-01 0.53914910E-05 3 --0.10947097E-07 0.38193320E-11-0.27021975E+04 0.92850365E+01 4 -CH3OCH2OOH Jan96 C 2H 6O 3N 0G 300.00 3000.00 1000. 0 1 - 7.66981055E+00 2.35536769E-02-1.15031834E-05 2.84464629E-09-2.79520304E-13 2 --3.96295537E+04-1.39224857E+01 3.05518950E-02 4.90560834E-02-4.43030986E-05 3 - 2.21548123E-08-4.66587486E-12-3.80282020E+04 2.43189660E+01 4 -CH3OCH2OO Jan96 C 2H 5O 3N 0G 300.00 3000.00 1000. 0 1 - 8.06217488E+00 2.05153644E-02-1.00803231E-05 2.50244952E-09-2.46544863E-13 2 --2.19951127E+04-1.59505736E+01 4.74967287E-01 4.68199208E-02-4.55041928E-05 3 - 2.44627078E-08-5.51108848E-12-2.04517448E+04 2.17234867E+01 4 -CH3OCH2O Jan96 C 2H 5O 2N 0G 300.00 3000.00 1000. 0 1 - 5.98450336E+00 1.93302785E-02-9.44575204E-06 2.33651645E-09-2.29626013E-13 2 --2.12266609E+04-7.95685946E+00-1.22386711E-01 3.94270827E-02-3.47990406E-05 3 - 1.69073231E-08-3.44801024E-12-1.99352987E+04 2.26909497E+01 4 -CH3OCHO Jan96 C 2H 4O 2N 0G 300.00 3000.00 1000. 1 - 5.46071782E+00 1.70659166E-02-8.38236448E-06 2.08015776E-09-2.04870146E-13 2 --4.58756417E+04-3.33482124E+00-4.40150386E-01 3.69251939E-02-3.41468832E-05 3 - 1.73800460E-08-3.70831952E-12-4.46516329E+04 2.61277510E+01 4 -HCOOCH3 C 2H 4O 2N 0G 300.000 5000.000 1 - 0.83982000E 01 0.11267000E-01-0.41325000E-05 0.72745000E-09-0.48932000E-13 2 --0.48328000E 05-0.18820000E 02-0.15323000E 01 0.43051000E-01-0.45098000E-04 3 - 0.26064000E-07-0.63345000E-11-0.45711000E 05 0.31603000E 02 4 -HCOOH L 8/88H 2.C 1.O 2. 0.G 200.000 6000.000 1 - 5.69579404E+00 7.72237361E-03-3.18037808E-06 5.57949466E-10-3.52618226E-14 2 --4.81599723E+04-6.01680080E+00 3.23262453E+00 2.81129582E-03 2.44034975E-05 3 --3.17501066E-08 1.20631660E-11-4.67785606E+04 9.86205647E+00-4.55312460E+04 4 -CH3OCO C 2H 3O 2 0G 300.000 5000.000 1 - 0.76505900E 01 0.99082000E-02-0.37559700E-05 0.67845900E-09-0.46572100E-13 2 --0.24947700E 05-0.12937300E 02-0.89045900E 00 0.38842600E-01-0.42829300E-04 3 - 0.25682800E-07-0.63729700E-11-0.22835200E 05 0.29911300E 02 4 -END -REACTIONS -CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. -CH4 + H = CH3 + H2 6.600E+08 1.62 10840. ! 2.200E+04 3.00 8750. -CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. -CH4 + O = CH3 + OH 1.020E+09 1.50 8604. -CH4 + HO2 = CH3 + H2O2 1.800E+11 0.00 18700. -CH3 + HO2 = CH3O + OH 2.000E+13 0.00 0. -CH3 + O2 = CH3O + O 2.720E+13 0.00 30900. -CH3 + O2 = CH2O + OH 3.800E+10 0.00 9000. ! 3.8 -CH3 + CH2O = CH4 + HCO 5.500E+03 2.82 6000. -CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. -CH3 + O = CH2O + H 8.000E+13 0.00 0. -CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. -CH3 + OH = CH2O + H2 4.000E+12 0.00 0. -CH3 + H = CH4 1.900E+36 -7.00 9050. -CH3 + CH3 = C2H6 1.700D+53 -12.0 19400. -! -CH3 + CH3O = CH4 + CH2O 1.000E+13 0.00 0. -CH3 + CH2OH = CH4 + CH2O 1.000E+12 0.00 0. -CH3 + C2H5 = CH4 + C2H4 2.000E+13 -0.50 0. -CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. -CH3 + C2H3 = CH4 + C2H2 1.000E+12 0.00 0. -CH3 + C2H2 = CH4 + C2H 1.800E+11 0.00 17270. -CH3 + CH3 = C2H4 + H2 1.000E+14 0.00 31000. -CH3 + M = CH2 + H + M 1.000E+16 0.00 90600. -CH3 + HCO = CH2 + CH2O 2.000E+14 0.00 0. -! -CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. -CH2 + CH3 = C2H4 + H 4.000E+13 0.00 0. -CH2 + OH = CH + H2O 1.130E+07 2.00 3000. -CH2 + OH = CH2O + H 2.500E+13 0.00 0. -CH2 + CH2 = C2H2 + H2 4.000E+13 0.00 0. -CH2 + HCCO = C2H3 + CO 3.000E+13 0.00 0. -CH2 + O = CO + H + H 5.000E+13 0.00 0. -CH2 + O = HCO + H 8.000E+13 0.00 0. -CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. -CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. -CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. -CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. -! -CH2(S)+ CH3 = C2H4 + H 3.000E+13 0.00 -570. -CH2(S)+ H2 = CH3 + H 8.000E+13 0.00 0. -CH2(S)+ CH4 = CH3 + CH3 4.000E+12 0.00 -570. -CH2(S)+ C2H6 = CH3 + C2H5 4.000E+12 0.00 -550. -CH2(S)+ C2H2 = C3H3 + H 3.000E+13 0.00 0. -CH2(S)+ N2 = CH2 + N2 1.500E+13 0.00 600. -CH2(S)+ AR = CH2 + AR 9.000E+12 0.00 600. -CH2(S)+ CO2 = CH2 + CO2 7.000E+12 0.00 0. -CH2(S)+ CO2 = CH2O + CO 1.400E+11 0.00 1000. -CH2(S)+ H2O = CH2 + H2O 3.000E+13 0.00 0. -CH2(S)+ O2 = CO + OH + H 2.800E+12 0.00 -500. -CH2(S)+ O2 = CO + H2O 1.200E+12 0.00 -500. -CH2(S)+ H = CH + H2 3.000E+13 0.00 0. -CH2(S)+ O = CO + H2 3.000E+13 0.00 0. -! -CH2OH + H = CH3 + OH 1.000E+14 0.00 0. -CH3O + H = CH3 + OH 1.000E+14 0.00 0. -CH3O + M = CH2O + H + M 1.000E+14 0.00 25000. -CH2OH + M = CH2O + H + M 1.000E+14 0.00 25000. -CH3O + H = CH2O + H2 2.000E+13 0.00 0. -CH2OH + H = CH2O + H2 2.000E+13 0.00 0. -CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. -CH2OH + OH = CH2O + H2O 1.000E+13 0.00 0. -CH3O + O = CH2O + OH 1.000E+13 0.00 0. -CH2OH + O = CH2O + OH 1.000E+13 0.00 0. -CH3O + O2 = CH2O + HO2 6.300E+10 0.00 2600. ! 6.3 -CH2OH + O2 = CH2O + HO2 1.480E+13 0.00 1500. -!CH2 + H = CH + H2 1.000E+18 -1.56 0. -CH + H2 = H + CH2 1.107E+08 1.79 1670. -CH + O2 = HCO + O 6.300E+13 0.00 0. -CH + O = CO + H 5.700E+13 0.00 0. -CH + OH = HCO + H 3.000E+13 0.00 0. -CH + CO2 = HCO + CO 3.400E+12 0.00 690. -CH + H2O = CH2O + H 1.170E+15 -0.75 0. -CH + CH2O = CH2CO + H 9.460E+13 0.00 -515. -CH + C2H2 = C3H2 + H 1.000E+14 0.00 0. -CH + CH2 = C2H2 + H 4.000E+13 0.00 0. -CH + CH3 = C2H3 + H 3.000E+13 0.00 -400. -CH + CH4 = C2H4 + H 3.000E+13 0.00 0. -! -CH2O + OH = HCO + H2O 3.430E+09 1.18 -447. -CH2O + H = HCO + H2 2.190E+08 1.77 3000. -CH2O + M = HCO + H + M 3.310E+16 0.00 81000. -CH2O + O = HCO + OH 1.800E+13 0.00 3080. -CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. -CH2O + HO2 = HCO + H2O2 1.000E+12 0.00 9000. -CH2O + HO2 = HCOOH + OH 1.000E+13 0.00 14900. -! -HCOOH + H = H + CO2 + H2 3.060E+10 1.00 3200. -HCOOH + O = H + CO2 + OH 5.360E+11 0.60 2900. -HCOOH + OH = H + CO2 + H2O 2.500E+11 0.00 0. -HCOOH + HO2 = H2O2 + CO2 + H 2.500E+11 0.00 0. -HCOOH + CH3 = CH4 + CO2 + H 1.100E-03 4.90 3480. -HCOOH + CH3OCH2 = CH3OCH3 + CO2 + H 1.100E-03 4.90 3480. -! -HCO + OH = H2O + CO 1.000E+14 0.00 0. -!HCO + M = H + CO + M 2.500E+14 0.00 16802. -HCO + H2O = H + CO + H2O 2.244E+18 -1.00 17000. -HCO + M = H + CO + M 1.870E+17 -1.00 17000. -H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -HCO + H = CO + H2 1.190E+13 0.25 0. -HCO + O = CO + OH 3.000E+13 0.00 0. -HCO + O = CO2 + H 3.000E+13 0.00 0. -HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. -HCO + HCO = CH2O + CO 3.000E+13 0.00 0. -HCO + HCO = H2 + CO + CO 3.000E+12 0.00 0. -CO + O + M = CO2 + M 6.170E+14 0.00 3000. -H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/0.50/ -CO + OH = CO2 + H 1.510E+07 1.30 -758. -CO + O2 = CO2 + O 1.600E+13 0.00 41000. -HO2 + CO = CO2 + OH 5.800E+13 0.00 22934. -C2H6 + CH3 = C2H5 + CH4 5.500E-01 4.00 8300. -C2H6 + H = C2H5 + H2 5.400E+02 3.50 5210. -C2H6 + O = C2H5 + OH 3.000E+07 2.00 5115. -C2H6 + OH = C2H5 + H2O 8.700E+09 1.05 1810. -C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. -C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. -C2H4 + OH = C2H3 + H2O 2.020E+13 0.00 5955. -H + C2H4 = C2H5 2.600E+43 -9.25 52580. -C2H5 + H = CH3 + CH3 1.000E+14 0.00 0. -C2H5 + O2 = C2H4 + HO2 8.430E+11 0.00 3875. -C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. -C2H2 + O = HCCO + H 1.020E+07 2.00 1900. -H2 + C2H = C2H2 + H 4.090E+05 2.39 864. -C2H3 = C2H2 + H 4.600E+40 -8.80 46200. -C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. -C2H3 + O = CH2CO + H 3.000E+13 0.00 0. -C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. -C2H3 + O2 = C2H2 + HO2 1.580E+13 0.00 10060. -C2H3 + OH = C2H2 + H2O 5.000E+12 0.00 0. -C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. -C2H3 + C2H = C2H2 + C2H2 3.000E+13 0.00 0. -C2H3 + CH = CH2 + C2H2 5.000E+13 0.00 0. -OH + C2H2 = C2H + H2O 3.370E+07 2.00 14000. -OH + C2H2 = HCCOH + H 5.040E+05 2.30 13500. -OH + C2H2 = CH2CO + H 2.180E-04 4.50 -1000. -OH + C2H2 = CH3 + CO 4.830E-04 4.00 -2000. -C2H2 + O = C2H + OH 3.160E+15 -0.60 15000. -HCCOH + H = CH2CO + H 1.000E+13 0.00 0. -! -CH2CO + O = CO2 + CH2 1.750E+12 0.00 1350. -CH2CO + O = HCO + HCO 2.300E+13 0.00 2300. -CH2CO + H = CH3 + CO 1.130E+13 0.00 3428. -CH2CO + H = HCCO + H2 5.000E+13 0.00 8000. -CH2CO + O = HCCO + OH 1.000E+13 0.00 8000. -CH2CO + OH = HCCO + H2O 7.500E+12 0.00 2000. -CH2CO + M = CH2 + CO + M 3.000E+14 0.00 70980. -C2H + O2 = CO + CO + H 5.000E+13 0.00 1500. -HCCO + H = CH2(S)+ CO 1.000E+14 0.00 0. -HCCO + O = H + CO + CO 1.000E+14 0.00 0. -HCCO + O2 = OH + CO + CO 1.600E+12 0.00 854. -HCCO + CH = C2H2 + CO 5.000E+13 0.00 0. -HCCO + HCCO = C2H2 + CO + CO 1.600E+12 0.00 854. -C2H + O = CH + CO 5.000E+13 0.00 0. -C2H + OH = HCCO + H 2.000E+13 0.00 0. -C3H2 + O2 = HCCO + HCO 1.000E+13 0.00 0. -C3H3 + O2 = CH2CO + HCO 3.000E+10 0.00 2868. -C3H3 + O = CH2O + C2H 2.000E+13 0.00 0. -C3H3 + OH = C3H2 + H2O 2.000E+13 0.00 0. -C2H2 + O2 = HCCO + OH 2.000E+08 1.50 30100. -C2H2 + M = C2H + H + M 4.200E+16 0.00 107000. -C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. -H2 + O2 = OH + OH 1.700E+13 0.00 47780. -H2 + OH = H2O + H 1.170E+09 1.30 3626. -O + OH = O2 + H 8.000E+14 -0.60 0. -!H + O2 = O + OH 8.300E+13 0.00 14413. -O + H2 = OH + H 5.060E+04 2.67 6290. -H + O2 + M = HO2 + M 3.610E+17 -0.72 0. - H2O/21./ CO2/5.0/ H2/3.3/ CO/2.0/ AR/0.0/ -H + O2 + AR = HO2 + AR 7.000E+17 -0.80 0. -OH + HO2 = H2O + O2 2.890E+13 0.00 497. -H + HO2 = OH + OH 1.700E+14 0.00 874. -O + HO2 = O2 + OH 1.400E+13 0.00 1073. -OH + OH = O + H2O 6.000E+08 1.30 0. -H + H + M = H2 + M 1.000E+18 -1.00 0. - H2O/0./ H/2./ H2/0./ CO2/0./ AR/0.5/ -H + H + H2 = H2 + H2 9.200E+16 -0.60 0. -H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. -H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. -H + OH + M = H2O + M 1.600E+22 -2.00 0. - H2/0.73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/0.38/ -H + O + M = OH + M 5.000E+17 -1.00 0. - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.50/ -O + O + M = O2 + M 1.200E+17 -1.00 0. - H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ 0.50/ -H + HO2 = H2 + O2 4.280E+13 0.00 1411. -HO2 + HO2 = H2O2 + O2 3.020E+12 0.00 1390. ! 1.300E+11 .000 -1630.00 -H2O2 + M = OH + OH + M 1.200E+17 0.00 45500. - AR/0.5/ -H2O2 + H = HO2 + H2 4.790E+13 0.00 7950. -H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. -H + HO2 = O + H2O 3.100E+10 0.00 1720. -O + OH + M = HO2 + M 6.400E+15 0.00 0. - AR/0.5/ -H2O2 + H = H2O + OH 1.000E+13 0.00 3590. -H2O2 + O = H2O + O2 8.400E+11 0.00 4260. -H2O2 + O = OH + HO2 2.000E+13 0.00 5900. -H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. -C2H6 + CH = H + C3H6 1.100E+14 0.00 -263. -C3H6 + O = CH3CO + CH3 5.000E+12 0.00 454. -C3H6 + O = C2H5 + HCO 1.500E+12 0.00 0. -CH3CO + H = CH2CO + H2 2.000E+13 0.00 0. -CH3CO + O = CH3 + CO2 2.000E+13 0.00 0. -CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. -CH3CO = CH3 + CO 2.300E+26 -5.00 17970. -!C2H3 + CH3 + M = C3H6 + M 5.000E+10 0.00 0. -CH3 + C2H3 = C3H6 2.000E+13 0.00 0. -CH3 + C2H2 = C3H5 6.000E+11 0.00 16000. -C2H5 + C3H5 = C2H4 + C3H6 4.000E+11 0.00 0. -C2H3 + C3H6 = C2H4 + C3H5 3.160E+12 0.00 31000. -C3H5 + H = C3H6 2.000E+13 0.00 0. -C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. -C2H4 + O2 = C2H3 + HO2 4.200E+13 0.00 57590. -C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. -! -O3 + M = O2 + O + M 3.000E+14 0.00 22180. -O3 + O = O2 + O2 1.000E+13 0.00 4570. -O3 + H = O2 + OH 1.000E+14 0.00 890. -O3 + OH = HO2 + O2 1.000E+12 0.00 1848. -O3 + HO2 = OH + O2 + O2 1.000E+13 0.00 11000. -! -CH3OH = CH2OH + H 3.700E+15 0.00 96700. -CH3OH = CH3O + H 4.500E+15 0.00 96700. -CH3OH = CH3 + OH 3.800E+15 0.00 91700. -CH3OH + O2 = CH2OH + HO2 2.050E+13 0.0 44906. -CH3OH + H = CH2OH + H2 1.700E+07 2.10 4870. -CH3OH + H = CH3O + H2 4.200E+06 2.10 4870. -CH3OH + O = OH + CH2OH 3.880E+05 2.50 3100. -CH3OH + O = OH + CH3O 1.300E+05 2.50 5000. -CH3OH + OH = CH2OH + H2O 1.440E+06 2.00 -840. -CH3OH + OH = CH3O + H2O 6.300E+06 2.00 1500. -CH3OH + HO2 = CH2OH + H2O2 5.200E+13 0.00 19360. -CH3OH + CH3 = CH2OH + CH4 3.000E+07 1.50 9940. -CH3OH + CH3 = CH3O + CH4 1.000E+07 1.50 9940. -CH3OH + CH3O = CH3OH + CH2OH 3.00E+11 0.0 4000. -CH3O + CH3O = CH3OH + CH2O 1.200E+12 0.0 0. -CH2OH + CH2OH = CH3OH + CH2O 1.200E+12 0.0 0. -CH2OH + HCO = CH3OH + CO 1.200E+12 0.0 0. -! -C2H5OH = CH3 + CH2OH 3.020E+15 0.00 80600. -C2H5OH = C2H5 + OH 5.000E+16 0.00 91210. -C2H5OH = C2H4 + H2O 1.000E+14 0.00 76706. -C2H5OH + O2 = CH3CHOH + HO2 4.000E+13 0.00 51000. -C2H5OH + OH = CH3CHOH + H2O 8.000E+06 1.78 -1540. -C2H5OH + H = C2H5 + H2O 2.400E+10 0.00 0. -C2H5OH + H = CH3CHOH + H2 4.360E+12 0.00 4570. -C2H5OH + O = CH3CHOH + OH 6.000E+05 2.46 1850. -C2H5OH + HO2 = CH3CHOH + H2O2 6.310E+12 0.00 15000. -C2H5OH + CH3 = CH3CHOH + CH4 4.000E+12 0.00 9690. -C2H5OH + CH3O = CH3CHOH + CH3OH 2.000E+11 0.00 7000. -C2H5OH + CH2O = CH3CHOH + CH3O 1.500E+12 0.00 79500. -C2H5OH + C2H5 = CH3CHOH + C2H6 4.000E+13 0.00 10000. -C2H5OH + CH2OH = CH3CHOH + CH3OH 4.000E+11 0.00 9700. -! -CH3CHOH + M = CH3HCO + H + M 5.000E+13 0.00 21850. -CH3CHOH + O = CH3HCO + OH 9.040E+13 0.00 0. -CH3CHOH + OH = CH3HCO + H2O 1.500E+13 0.00 0. -CH3CHOH + H = CH3HCO + H2 2.000E+13 0.00 0. -CH3CHOH + O2 = CH3HCO + HO2 8.400E+15 -1.20 0. -CH3CHOH + HO2 = CH3HCO + OH + OH 1.000E+13 0.00 0. -! -CH3HCO = CH3 + HCO 7.080E+15 0.00 81760. -CH3HCO = CH3CO + H 5.000E+14 0.00 87860. -CH3HCO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. -CH3HCO + H = CH3CO + H2 4.000E+13 0.00 4200. -CH3HCO + OH = CH3CO + H2O 1.000E+13 0.00 0. -CH3HCO + O = CH3CO + OH 5.000E+12 0.00 1790. -CH3HCO + CH3 = CH3CO + CH4 1.700E+12 0.00 8430. -CH3HCO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. -C2H2 + C2H2 = C4H3 + H 2.000E+12 0.00 45900. -C4H3 + M = C4H2 + H + M 1.000E+16 0.00 59700. -C4H2 + O = C3H2 + CO 1.200E+12 0.00 0. -C2H2 + C2H = C4H2 + H 4.000E+13 0.00 0. -C3H4 + O = CH2O + C2H2 1.000E+12 0.00 0. -C3H4 + OH = CH2O + C2H3 1.000E+12 0.00 0. -C3H4 + O = HCO + C2H3 1.000E+12 0.00 0. -C3H4 + OH = HCO + C2H4 1.000E+12 0.00 0. -C3H6 + O = CH2O + C2H4 5.900E+13 0.00 0. -C3H6 + OH = CH3 + CH3HCO 7.080E+12 0.00 0. -C3H6 + OH = C3H5 + H2O 4.000E+12 0.00 0. -C3H6 + OH = C2H5 + CH2O 8.000E+12 0.00 0. -C3H6 + H = C3H5 + H2 5.000E+12 0.00 1500. -C3H6 + CH3 = C3H5 + CH4 1.000E+11 0.00 8500. -C3H6 + C2H5 = C3H5 + C2H6 1.000E+11 0.00 9200. -C3H5 = C3H4 + H 4.000E+13 0.00 70000. -C3H5 + O2 = C3H4 + HO2 6.020E+11 0.00 10000. -C3H5 + H = C3H4 + H2 1.000E+13 0.00 0. -C3H5 + CH3 = C3H4 + CH4 1.000E+12 0.00 0. -! -CH3 + O2 = CH3O2 9.020E+58 -15.0 17204. -CH3O2 + HO2 = CH4O2 + O2 4.630E+10 0.0 -2583. -CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. -CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. -CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. -CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. -CH3O2 + OH = CH3OH + O2 6.030E+13 0.0 0. -CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. -CH3O2 + CH3OH = CH4O2 + CH2OH 1.800E+12 0.0 13712. -CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. -CH4O2 = CH3O + OH 4.000E+15 0.0 42924. -CH4O2 + OH = CH3O2 + H2O 8.200E+11 0.0 -258. -! -CH3OCH3 + H = CH3OCH2 + H2 8.400E+07 2.00 7700. -CH3OCH3 + O = CH3OCH2 + OH 6.540E+06 2.40 5500. -CH3OCH3 + OH = CH3OCH2 + H2O 6.560E+09 1.00 1590. -CH3OCH3 + HO2 = CH3OCH2 + H2O2 4.200E+12 0.00 13875. -CH3OCH3 + CH3O = CH3OCH2 + CH3OH 2.600E+12 0.00 7000. -CH3OCH3 + O2 = CH3OCH2 + HO2 4.100E+13 0.00 44906. -CH3OCH3 + CH3 = CH3OCH2 + CH4 1.950E+12 0.00 11600. -CH3OCH3 = CH3+CH3O 2.620E+16 0.0 82202. -CH3OCH3 = CH3OCH2 + H 2.588E+16 .265 104300. -CH3OCH2 = CH3+CH2O 3.300E+14 0.0 31000. ! 4.3 -CH3OCH2 + CH3O = CH3OCH3 + CH2O 6.030E+13 0.0 0. -CH3OCH2 + O2 = CH3OCH2OO 2.000E+42 -10.3 6080. -CH3OCH2 + O2 = HCOOCH3 + OH 5.480E+13 0.0 8370. -CH3OCH2 + HO2 = CH2O + CH3O + OH 3.000E+12 0.0 0. -CH3OCH2 + H2O2 = CH2O + CH3O + H2O 3.000E+12 0.0 0. -CH3OCH2OO + CH3OCH3 = CH3OCH2OOH+CH3OCH2 1.200E+12 0.0 14000. ! 2.2 -CH3OCH2OOH = CH3OCH2O + OH 8.200E+08 3.65 34000. -CH3OCH2O = CH3O + CH2O 4.000E+14 0.0 15600. -CH3OCH2O + O2 = HCOOCH3 + HO2 2.000E+12 0.0 6000. -CH3OCH2OOH = CH2O + CH2O + H2O 8.800E+12 0.0 16000. -CH3OCH3 + CH3O2 = CH3OCH2 + CH4O2 1.500E+13 0.0 13700. ! 2.0 -CH3O2 + CH3O2 = CH3O + CH3O + O2 6.300E+10 0.0 -600. -CH3O2 + CH3O2 = CH3OCH2O + HO2 6.300E+10 0.0 -600. -! new termination reactions -CH3OCH2O + CH3 = CH4 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + H = H2 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + HO2 = H2O2 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + O = OH + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + OH = H2O + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + C2H5 = C2H6 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + CH3OCH2 = CH3OCH3 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + CH3O = CH3OH + HCOOCH3 6.000E+13 0.0 0. -HCOOCH3 = CH4 + CO2 6.000E+09 0.0 48520. -HCOOCH3 = CH3O + HCO 6.200E+09 1.61 102580. -HCOOCH3 + O = CH3OCO + OH 5.360E+11 0.6 2900. -HCOOCH3 + H = CH3OCO + H2 1.620E+08 1.6 1980. -HCOOCH3 + OH = CH3OCO + H2O 1.200E+09 1.3 -280. -HCOOCH3 + HO2 = CH3OCO + H2O2 4.000E+12 0.0 12060. -HCOOCH3 + CH3 = CH3OCO + CH4 9.900E-03 4.5 3420. -HCOOCH3 + CH3O = CH3OCO + CH3OH 1.020E+11 0.0 2980. -HCOOCH3 + CH3OCH2 = CH3OCO + CH3OCH3 1.100E-03 4.9 3480. -CH3OCO = CO2 + CH3 1.000E+11 1.1 860. -! -H + CH = C + H2 1.100E+14 0.0 0. -C + O2 = O + CO 5.800E+13 0.0 576. -C + CH2 = H + C2H 5.000E+13 0.0 0. -C + CH3 = H + C2H2 5.000E+13 0.0 0. -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16 b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16 deleted file mode 100644 index 044d75306b..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16 +++ /dev/null @@ -1,533 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIE -C7H16 O2 N2 CO CO2 -H H2 O H2O OH -HO2 H2O2 CH4 CH3 CH3O -CH2 CH2O CH3O2 CH4O2 HCO HCCO CH2CO -C7H15-1 C7H15-2 C7H15O2 C7H14O2H C7H14O2HO2 -C7KET21 C6H12 C5H11CHO C5H11CO C5H11 -C4H9 C4H C4H2 C4H3 -C3H7 C3H6 C3H5 C3H4 C3H3 C3H2 -C2H C2H2 C2H3 C2H4 C2H5 C2H6 -N2O NO N -C3H8 CH2CHO CH3CHO CH3CO CH2OH -!A1 A1- C(S) -AR -THERMO ! 1995 NASA COMPILATION + CURRAN DATA -CH3O2 L 1/84C 1H 3O 2N 0G 300.000 5000.00 1 - 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 - 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3 --0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 4 -CH4O2 T11/96C 1H 4O 2 0G 200.000 6000.000 1 - 6.86907934E+00 1.00840883E-02-3.66515947E-06 5.96302681E-10-3.58894156E-14 2 --1.98402231E+04-1.24951986E+01 3.72654981E+00 7.51851847E-03 2.35970425E-05 3 --3.52694507E-08 1.42757614E-11-1.83982011E+04 6.52443362E+00-1.68074366E+04 4 -C2H5OH L 8/88C 2H 6O 1N 0G 200.000 6000.000 1 - 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 --0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 --0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 -C2H3 T06/93C 2H 3 0 0G 200.000 6000.000 1 - 0.47025310E+01 0.72642283E-02-0.25801992E-05 0.41319944E-09-0.24591492E-13 2 - 0.34029675E+05-0.14293714E+01 0.30019602E+01 0.30304354E-02 0.24444315E-04 3 --0.35810242E-07 0.15108700E-10 0.34868173E+05 0.93304495E+01 0.36050230E+05 4 -C3H3 BUR 92C 3H 3O 0N 0G 200.000 6000.000 1 - 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2 - 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3 - 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4 -C3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1 - 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2 - 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3 --3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4 -C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1 - 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2 - 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3 --3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4 -C3H6 120186C 3H 6 G 0300.00 5000.00 1000.00 1 - 0.06732257E+02 0.01490834E+00-0.04949899E-04 0.07212022E-08-0.03766204E-12 2 --0.09235703E+04-0.01331335E+03 0.01493307E+02 0.02092518E+00 0.04486794E-04 3 --0.01668912E-06 0.07158146E-10 0.01074826E+05 0.01614534E+03 4 -C4H2 L 2/93C 4H 2O 0N 0G 200.000 6000.000 1 - 8.66704895E+00 6.71505191E-03-2.35355060E-06 3.73635366E-10-2.21054043E-14 2 - 5.10016978E+04-2.18002050E+01-4.07132393E-01 5.20775143E-02-9.21138340E-05 3 - 8.08657403E-08-2.70422080E-11 5.25957367E+04 2.03240223E+01 5.41222513E+04 4 -C4H3 L 9/89C 4H 3O 0N 0G 298.150 6000.000 1 - 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 - 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 --0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 -C4H4 L 9/89C 4H 4O 0N 0G 200.000 6000.000 1 - 0.82948104E+01 0.11994381E-01-0.42624075E-05 0.68306978E-09-0.40680631E-13 2 - 0.33550866E+05-0.18426826E+02 0.14049083E+01 0.29531073E-01-0.15596302E-04 3 --0.32142002E-08 0.45436937E-11 0.35507830E+05 0.17450183E+02 0.37097268E+05 4 -CH3OCH3 L12/92C 2H 6O 1N 0G 200.000 6000.000 1 - 5.64844183E+00 1.63381899E-02-5.86802367E-06 9.46836869E-10-5.66504738E-14 2 --2.51074690E+04-5.96264939E+00 5.30562279E+00-2.14254272E-03 5.30873244E-05 3 --6.23147136E-08 2.30731036E-11-2.39866295E+04 7.13264209E-01-2.21432171E+04 4 -CH3OCH2 T11/82C 2H 5O 1N 0G 300.000 5000.0 1 - 0.65567484E+01 0.12180723E-01-0.40628420E-05 0.59495830E-09-0.31276214E-13 2 --0.40282515E+04-0.81302772E+01 0.35953999E+01 0.13379216E-01 0.53914910E-05 3 --0.10947097E-07 0.38193320E-11-0.27021975E+04 0.92850365E+01 4 -CH3OCH2OOH Jan96 C 2H 6O 3N 0G 300.00 3000.00 1000. 1 - 7.66981055E+00 2.35536769E-02-1.15031834E-05 2.84464629E-09-2.79520304E-13 2 --3.96295537E+04-1.39224857E+01 3.05518950E-02 4.90560834E-02-4.43030986E-05 3 - 2.21548123E-08-4.66587486E-12-3.80282020E+04 2.43189660E+01 4 -CH3OCH2OO Jan96 C 2H 5O 3N 0G 300.00 3000.00 1000. 1 - 8.06217488E+00 2.05153644E-02-1.00803231E-05 2.50244952E-09-2.46544863E-13 2 --2.19951127E+04-1.59505736E+01 4.74967287E-01 4.68199208E-02-4.55041928E-05 3 - 2.44627078E-08-5.51108848E-12-2.04517448E+04 2.17234867E+01 4 -CH3OCH2O Jan96 C 2H 5O 2N 0G 300.00 3000.00 1000. 1 - 5.98450336E+00 1.93302785E-02-9.44575204E-06 2.33651645E-09-2.29626013E-13 2 --2.12266609E+04-7.95685946E+00-1.22386711E-01 3.94270827E-02-3.47990406E-05 3 - 1.69073231E-08-3.44801024E-12-1.99352987E+04 2.26909497E+01 4 -CH3OCHO Jan96 C 2H 4O 2N 0G 300.00 3000.00 1000. 1 - 5.46071782E+00 1.70659166E-02-8.38236448E-06 2.08015776E-09-2.04870146E-13 2 --4.58756417E+04-3.33482124E+00-4.40150386E-01 3.69251939E-02-3.41468832E-05 3 - 1.73800460E-08-3.70831952E-12-4.46516329E+04 2.61277510E+01 4 -HCOOCH3 C 2H 4O 2N 0G 300.000 5000.000 1 - 0.83982000E 01 0.11267000E-01-0.41325000E-05 0.72745000E-09-0.48932000E-13 2 --0.48328000E 05-0.18820000E 02-0.15323000E 01 0.43051000E-01-0.45098000E-04 3 - 0.26064000E-07-0.63345000E-11-0.45711000E 05 0.31603000E 02 4 -HCOOH L 8/88C 1H 2O 2N 0G 200.000 6000.000 1 - 5.69579404E+00 7.72237361E-03-3.18037808E-06 5.57949466E-10-3.52618226E-14 2 --4.81599723E+04-6.01680080E+00 3.23262453E+00 2.81129582E-03 2.44034975E-05 3 --3.17501066E-08 1.20631660E-11-4.67785606E+04 9.86205647E+00-4.55312460E+04 4 -COOCH3 C 2H 3O 2 0G 300.000 5000.000 1 - 0.76505900E 01 0.99082000E-02-0.37559700E-05 0.67845900E-09-0.46572100E-13 2 --0.24947700E 05-0.12937300E 02-0.89045900E 00 0.38842600E-01-0.42829300E-04 3 - 0.25682800E-07-0.63729700E-11-0.22835200E 05 0.29911300E 02 4 -C7H16 P10/95C 7H 16 0 0G 300.000 5000.000 1391.000 1 - 2.22148969e+01 3.47675750e-02-1.18407129e-05 1.83298478e-09-1.06130266e-13 2 --3.42760081e+04-9.23040196e+01-1.26836187e+00 8.54355820e-02-5.25346786e-05 3 - 1.62945721e-08-2.02394925e-12-2.56586565e+04 3.53732912e+01 4 -C7H15-1 2/10/95 C 7H 15 0 0G 300.000 5000.000 1391.000 1 - 2.17940709e+01 3.26280243e-02-1.11138244e-05 1.72067148e-09-9.96366999e-14 2 --9.20938221e+03-8.64954311e+01-4.99570406e-01 8.08826467e-02-5.00532754e-05 3 - 1.56549308e-08-1.96616227e-12-1.04590223e+03 3.46564011e+01 4 -C7H15-2 2/10/95 C 7H 15 0 0G 300.000 5000.000 1391.000 1 - 2.16368842e+01 3.23324804e-02-1.09273807e-05 1.68357060e-09-9.71774091e-14 2 --1.05873616e+04-8.52209653e+01-3.79155767e-02 7.56726570e-02-4.07473634e-05 3 - 9.32678943e-09-4.92360745e-13-2.35605303e+03 3.37321506e+01 4 -C7H15O2 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1 - 2.49023689e+01 3.50716920e-02-1.20440306e-05 1.87464822e-09-1.08947791e-13 2 --2.82976050e+04-9.73923542e+01 2.37499334e+00 8.34651906e-02-5.13897320e-05 3 - 1.64217662e-08-2.19505216e-12-1.99237961e+04 2.53067342e+01 4 -C7H14O2H 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1 - 2.70028807e+01 3.22272216e-02-1.09366516e-05 1.68977918e-09-9.77321946e-14 2 --2.27229231e+04-1.06332170e+02 2.49875186e+00 8.32443344e-02-4.85933986e-05 3 - 1.28927950e-08-1.09878385e-12-1.36530733e+04 2.73754005e+01 4 -C7H14O2HO2 7/23/98 C 7.H 15.O 4. 0.G 300.000 5000.000 1 - 3.23937788e+01 3.33911097e-02-1.15672104e-05 1.81146023e-09-1.05739941e-13 2 --4.36321048e+04-1.32597311e+02 3.84933185e+00 9.45955097e-02-5.94934121e-05 3 - 1.78836457e-08-2.00618696e-12-3.32051631e+04 2.25912030e+01 4 -C7KET12 7/23/98 C 7.H 14.O 3. 0.G 300.000 5000.000 1 - 2.97472906e+01 3.06622294e-02-1.05563590e-05 1.64627343e-09-9.58171675e-14 2 --5.66856828e+04-1.22432490e+02 5.82433697e-01 1.01207869e-01-7.65855996e-05 3 - 3.00738606e-08-4.82902792e-12-4.68054419e+04 3.33331449e+01 4 -C7KET21 2/10/95 C 7.H 14.O 3. 0.G 300.000 5000.000 1382.000 1 - 2.80512936e+01 3.27356029e-02-1.14107044e-05 1.79404506e-09-1.05002142e-13 2 --5.89640173e+04-1.11392338e+02 4.19023030e+00 8.43118237e-02-5.44315814e-05 3 - 1.85837721e-08-2.72768938e-12-5.00570382e+04 1.85783455e+01 4 -C6H12 2/14/95 C 6.H 12.O 0. 0.G 300.000 5000.000 1 - 1.78337529e+01 2.67377658e-02-9.10036773e-06 1.40819768e-09-8.15124244e-14 2 --1.42062860e+04-6.83818851e+01-1.35275205e+00 6.98655426e-02-4.59408022e-05 3 - 1.56967343e-08-2.21296175e-12-7.34368617e+03 3.53120691e+01 4 -C5H11CHO 2/29/96 C 6H 12O 1 0G 300.000 5000.000 1 - 1.98891043e+01 2.71869340e-02-9.27391515e-06 1.43744158e-09-8.33090761e-14 2 --3.97523444e+04-7.60741671e+01 1.37517192e+00 6.65669689e-02-4.04423050e-05 3 - 1.23836270e-08-1.52905857e-12-3.28740986e+04 2.48343934e+01 4 -C5H11CO 2/29/96 C 6.H 11.O 1. 0.G 300.000 5000.000 1 - 1.94783812e+01 2.50466029e-02-8.54861346e-06 1.32557944e-09-7.68503296e-14 2 --2.07923937e+04-7.21995578e+01 2.14479069e+00 6.17863563e-02-3.74134690e-05 3 - 1.13283795e-08-1.36917698e-12-1.43451172e+04 2.23128045e+01 4 -C5H11 T03/97C 5.H 11. 0. 0.G 298.150 5000.000 1 - 1.13324106E+01 3.03659897E-02-1.13934480E-05 1.99539733E-09-1.32825012E-13 2 --5.95299959E+03-3.13564905E+01 3.57867617E+00 3.04236365E-02 3.27768270E-05 3 --5.86453147E-08 2.39315107E-11-2.60420265E+03 1.42591121E+01 6.68760000E+03 4 -C4H9 P10/84C 4.H 9. 0. 0.G 200.000 6000.000 1 - 9.43040607E+00 2.34271349E-02-8.53599182E-06 1.39748355E-09-8.44057456E-14 2 - 2.14214862E+03-2.42207994E+01 3.54885235E+00 1.78747638E-02 5.00782825E-05 3 --7.94475071E-08 3.35802354E-11 4.74011588E+03 1.11849382E+01 6.89397210E+03 4 -C3H7 N-L 9/84C 3H 7 0 0G 300.000 5000.000 1 - 0.77026987E 01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 - 0.82984336E 04-0.15480180E 02 0.10515518E 01 0.25991980E-01 0.23800540E-05 3 --0.19609569E-07 0.93732470E-11 0.10631863E 05 0.21122559E 02 0.12087447E 05 4 -C2H2 L 1/91C 2.H 2. 0. 0.G 200.000 6000.000 1 - 4.65878504E+00 4.88396547E-03-1.60828775E-06 2.46974226E-10-1.38605680E-14 2 - 2.57594044E+04-3.99834772E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 - 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 2.74459950E+04 4 -C2H4O L 8/88C 2H 4O 1 0G 200.000 6000.000 1 - 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 --0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 --0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 -A1 MF /94C 6H 6 0 0G 300.000 4000.000 1 - 0.17246994E+02 0.38420164E-02 0.82776232E-05-0.48961120E-08 0.76064545E-12 2 - 0.26646055E+04-0.71945175E+02-0.48998680E+01 0.59806932E-01-0.36710087E-04 3 - 0.32740399E-08 0.37600886E-11 0.91824570E+04 0.44095642E+02 4 -A1- MF /94C 6H 5 0 0G 300.000 4000.000 1 - 0.14493439E+02 0.75712688E-02 0.37894542E-05-0.30769500E-08 0.51347820E-12 2 - 0.33189977E+05-0.54288940E+02-0.49076147E+01 0.59790771E-01-0.45639827E-04 3 - 0.14964993E-07-0.91767826E-12 0.38733410E+05 0.46567780E+02 4 -CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1 - 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 --0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 --0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4 -CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1 - 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 - 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 --0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 -END -REACTIONS - C7H16 + O2 = C7H15-1 + HO2 2.500E+13 0.0 48810.0! 1 - C7H16 + O2 = C7H15-2 + HO2 2.800E+14 0.0 47180.0! 2 - C7H16 + H = C7H15-1 + H2 5.600E+07 2.0 7667.0! 3 - C7H16 + H = C7H15-2 + H2 4.380E+07 2.0 4750.0! 4 - C7H16 + OH = C7H15-1 + H2O 8.600E+09 1.10 1815.0! 5 - C7H16 + OH = C7H15-2 + H2O 4.800E+09 1.30 690.5! 6 - C7H16 + HO2 = C7H15-1 + H2O2 8.000E+12 0.0 19300.0! 7 - C7H16 + HO2 = C7H15-2 + H2O2 1.000E+13 0.0 16950.0! 8 - C7H16 + CH3 = C7H15-1 + CH4 1.300E+12 0.0 1.160E+4! 9 - C7H16 + CH3 = C7H15-2 + CH4 8.000E+11 0.0 9.500E+3! 10 - C7H16 = C7H15-1 + H 3.972E+19 -0.95 1.032E+5! 11 - C7H16 = C7H15-2 + H 1.248E+21 -1.34 1.007E+5! 12 - C7H16 = C4H9 + C3H7 2.000E+16 0.0 80710.0! 13 -! - C7H15-1 + O2 = C7H15O2 2.000E+12 0.0 0.0! 14 - C7H15-2 + O2 = C7H15O2 2.000E+12 0.0 0.0! 15 - C7H15O2 = C7H14O2H 6.000E+11 0.0 20380.0! 16 - C7H14O2H + O2 = C7H14O2HO2 2.340E+11 0.0 0.0! 17 - C7H14O2HO2 = C7KET21 + OH 2.965E+13 0.0 2.670E+4! 18 - C7KET21 = C5H11CO + CH2O + OH 1.000E+16 0.0 4.240E+4! 19 - C5H11CHO + O2 = C5H11CO + HO2 2.000E+13 0.5 4.220E+4! 20 - C5H11CHO + OH = C5H11CO + H2O 1.000E+13 0.0 0.000E+0! 21 - C5H11CHO + H = C5H11CO + H2 4.000E+13 0.0 4.200E+3! 22 - C5H11CHO + O = C5H11CO + OH 5.000E+12 0.0 1.790E+3! 23 - C5H11CHO + HO2 = C5H11CO + H2O2 2.800E+12 0.0 1.360E+4! 24 - C5H11CHO + CH3 = C5H11CO + CH4 1.700E+12 0.0 8.440E+3! 25 - C5H11CHO + CH3O2 = C5H11CO + CH4O2 1.000E+12 0.0 9.500E+3! 26 - C5H11CO = C5H11 + CO 1.000E+11 0.0 9.600E+3! 27 - C5H11 = C2H5 + C3H6 3.200E+13 0.0 28300.0! 28 - C7H15-1 = C2H4 + C5H11 2.500E+13 0.0 28810.0! 29 - C7H15-2 = CH3 + C6H12 3.000E+13 0.0 29800.0! 30 - C6H12 = C3H7 + C3H5 1.000E+16 0.0 68000.0! 31 - C7H15-2 = C4H9 + C3H6 1.200E+13 0.0 29600.0! 32 - C7H15-1 = C7H15-2 2.000E+11 0.0 18100.0! 33 - C4H9 = C3H6 + CH3 2.232E+17 -1.40 30830.0! 34 - C4H9 = C2H5 + C2H4 2.500E+13 0.0 28810.0! 35 - C3H7 = C2H4 + CH3 9.600E+13 0.0 30950.0! 36 - C3H7 = C3H6 + H 1.250E+14 0.0 36900.0! 37 - C3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 4980.0! 38 - C3H6 = C2H3 + CH3 6.150E+15 0.0 85500.0! 39 ! 3.15 - C3H6 + H = C3H5 + H2 5.000E+12 0.0 1500.0! 40 - C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.0 8480.0! 41 - C3H6 + O2 = C3H5 + HO2 4.000E+12 0.0 39900.0! 42 - C3H6 + OH = CH3CHO + CH3 3.500E+11 0.0 0.0! 43 - C3H5 = C3H4 + H 4.000E+13 0.0 69760.0! 44 - C3H5 + H = C3H4 + H2 1.000E+13 0.0 0.0! 45 - C3H5 + O2 = C3H4 + HO2 6.000E+11 0.0 10000.0! 46 - C3H4 + OH = C2H3 + CH2O 1.000E+12 0.0 0.0! 47 - C3H4 + OH = C2H4 + HCO 1.000E+12 0.0 0.0! 48 - C3H4 + O2 = C3H3 + HO2 4.000E+13 0.0 39160.0! 49 -! - C2H5 + O = CH3CHO + H 5.300E+13 0.0 0.0! 50 - C2H4 + HO2 = CH3CHO + OH 2.200E+13 0.0 17200.0! 51 - C2H4 + CH3O = CH3CHO + CH3 3.000E+13 0.0 14500.0! 52 - C2H4 + CH3O2 = CH3CHO + CH3O 7.000E+13 0.0 14500.0! 53 -!C2H3 + OH = CH3CHO 3.000E+13 0.0 0.0! - CH3CHO = CH3 + HCO 7.080E+15 0.00 81760. ! 54 -!CH3CHO = CH3CO + H 5.000E+14 0.00 87860. ! - CH3CO + M = CH3 + CO + M 1.800E+16 0.00 1.44E+4! 55 - CH3CHO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. ! 56 - CH3CHO + H = CH3CO + H2 4.100E+13 0.00 4200. ! 57 - CH3CHO + OH = CH3CO + H2O 1.000E+13 0.00 0. ! 58 - CH3CHO + O = CH3CO + OH 5.800E+12 0.00 1790. ! 59 - CH3CHO + CH3 = CH3CO + CH4 1.700E+12 0.0 8440.0! 60 - CH3CHO + CH2 = CH3CO + CH3 1.660E+12 0.0 3510. ! 61 - CH3CHO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. ! 62 - CH3CHO + CH3O2 = CH3CO + CH4O2 1.150E+11 0.0 10000.0! 63 - CH3CO + O = CH3 + CO2 1.000E+13 0.00 0. ! 64 - CH3CO + H = CH3 + HCO 1.000E+14 0.0 0. ! 65 - CH3CO + OH = CH3 + CO + OH 3.000E+13 0.0 0. ! 66 - CH3CO + HO2 = CH3 + CO2 + OH 3.000E+13 0.0 0. ! 67 - CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. ! 68 -! - CH3O + CO = CH3 + CO2 1.570E+14 0.00 11800. ! 69 - CH3O + H = CH2O + H2 2.000E+13 0.00 0. ! 70 - CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. ! 71 - CH3O + O = CH2O + OH 1.000E+13 0.00 0. ! 72 - CH3O + O2 = CH2O + HO2 1.200E+11 0.00 2600. ! 73 - CH3O (+M) = CH2O + H (+M) 2.000E+13 0.00 27420.0! 74 - LOW /2.344E+25 -2.7 3.060E+04/ - CH3 + HO2 = CH3O + OH 4.300E+13 0.00 0. ! 75 - CH3 + O2 = CH3O + O 3.670E+13 0.00 30000. ! 76 - CH3 + O2 = CH2O + OH 4.800E+10 0.00 9000. ! 77 4.8 9000 - CH3 + O2 = CH3O2 3.020E+59 -15.0 17204. ! 78 3.02 -! - CH3O2 + HO2 = CH4O2 + O2 4.630E+11 0.0 -2583. ! 79 - CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. ! 80 - CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. ! 81 2.410E+13 - CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. ! 82 - CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. ! 83 - CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. ! 84 - CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. ! 85 - CH3O2 + CH3O2 = CH3O + CH3O + O2 2.800E+11 0.0 -780. ! 86 11 - CH3O2 + H2O2 = CH4O2 + HO2 2.400E+12 0.0 10000. ! 87 - CH4O2 = CH3O + OH 3.000E+16 0.0 42920. ! 88 6.000E+16 - CH3O2 + C2H4 = C2H3 + CH4O2 7.100E+11 0.0 17110. ! 89 - CH4O2 + OH = CH3O2 + H2O 1.000E+13 0.0 -258. ! 90 ! 8.2 - CH4O2 + O = CH3O2 + OH 2.000E+13 0.0 4750. ! 91 - CH3 + O = CH2O + H 8.000E+13 0.00 0. ! 92 - CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. ! 93 - CH3 + OH = CH2O + H2 4.000E+12 0.00 0. ! 94 - CH3O + H = CH3 + OH 1.000E+14 0.00 0. ! 95 - CO + O + M = CO2 + M 6.170E+14 0.00 3000. ! 96 - CO + OH = CO2 + H 3.510E+07 1.30 -758. ! 97 - CO + O2 = CO2 + O 1.600E+13 0.00 41000. ! 98 - HO2 + CO = CO2 + OH 5.800E+13 0.00 22930. ! 99 -! - H2 + O2 = OH + OH 1.700E+13 0.00 47780. !100 - H2 + OH = H2O + H 1.170E+09 1.30 3626. !101 - O + OH = O2 + H 4.000E+14 -0.50 0. !102 - O + H2 = OH + H 5.060E+04 2.67 6290. !103 - H + HO2 = O + H2O 3.100E+10 0.00 3590. !104 - O + OH + M = HO2 + M 1.000E+16 0.00 0. !105 - H2O/6.0/ CO2/5.0/ H2/3.3/ CO/2.0/ N2/0.70/ - H + O2 + M = HO2 + M 2.800E+18 -.86 0.0!106 - O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/0.0/ - H + O2 + O2 = HO2 + O2 2.080E+19 -1.24 0.0!107 - H + O2 + H2O = HO2 + H2O 11.26E+18 -.76 0.0!108 - H + O2 + N2 = HO2 + N2 2.600E+19 -1.24 0.0!109 - OH + HO2 = H2O + O2 7.500E+12 0.00 0. !110 - H + HO2 = OH + OH 1.700E+14 0.0 875. !111 - O + HO2 = O2 + OH 1.400E+13 0.00 1073. !112 - OH + OH = O + H2O 6.000E+08 1.30 0. !113 - H + H + M = H2 + M 1.000E+18 -1.00 0. !114 - H2/0./ H2O/0./ CO2/0./ - H + H + H2 = H2 + H2 9.200E+16 -0.60 0. !115 - H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. !116 - H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. !117 - H + OH + M = H2O + M 1.600E+22 -2.00 0. !118 - H + O + M = OH + M 6.200E+16 -0.60 0. !119 - O + O + M = O2 + M 1.890E+13 0.00 -1788. !120 - H + HO2 = H2 + O2 1.250E+13 0.00 0. !121 - HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. !122 - OH + OH (+M) = H2O2 (+M) 7.600E+13 -.37 0. !123 - LOW / 4.300E+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/ N2/0.70/ - H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. !124 - H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. !125 - H2O2 + H = H2O + OH 1.000E+13 0.00 3590. !126 - H2O2 + O = H2O + O2 8.400E+11 0.00 4260. !127 - H2O2 + O = OH + HO2 2.000E+13 0.00 5900. !128 - H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. !129 -! - CO2 + N = NO + CO 1.900E+11 0.00 3400. !130 - N2O + O = N2 + O2 1.400E+12 0.00 10810. !131 - N2O + O = NO + NO 2.900E+13 0.00 23150. !132 - N2O + H = N2 + OH 4.400E+14 0.00 18880. !133 - N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !134 - N2O + M = N2 + O + M 1.300E+11 0.00 59620. !135 - N + NO = N2 + O 3.270E+12 0.30 0. !136 - N + O2 = NO + O 6.400E+09 1.00 6280. !137 - N + OH = NO + H 7.333E+13 0.00 1120. !138 -! - CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. !139 - CH2O + O = HCO + OH 4.100E+11 0.57 2760. !140 4.1 - CH2O + H = HCO + H2 2.190E+08 1.80 3000. !141 - CH2O + OH = HCO + H2O 2.430E+10 1.18 -447. !142 - CH2O + HO2 = HCO + H2O2 3.000E+12 0.00 8000. !143 - CH2O + M = CO + H2 + M 6.250E+15 0.00 69540. !144 - CH2O + M = HCO + H + M 3.300E+16 0.00 81000. !145 -!H2 + CO = CH2O 4.300E+07 1.50 79600. ! - HCO + HCO = CH2O + CO 3.010E+13 0.00 0. !146 - HCO + OH = H2O + CO 1.000E+14 0.00 0. !147 - HCO + H = H2 + CO 1.190E+13 0.30 0. !148 - HCO + O = OH + CO 3.000E+13 0.00 0. !149 - HCO + O = H + CO2 3.000E+13 0.00 0. !150 - HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. !151 - HCO + M = H + CO + M 1.870E+17 -1.00 17000. !152 -!HCO + H + M = CH2O + M 1.000E+12 0.48 -260. ! - HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0. !153 - CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. !154 -!CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. ! - CH4 + H = CH3 + H2 6.600E+08 1.60 10840. !155 - CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. !156 - CH4 + O = CH3 + OH 1.020E+09 1.50 8604. !157 - CH4 + HO2 = CH3 + H2O2 1.000E+13 0.00 18700. !158 - CH4 + CH2 = CH3 + CH3 4.000E+12 0.00 -570. !159 - CH3 + CH2O = CH4 + HCO 5.500E+03 2.80 6000. !160 - CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. !161 - CH3 + H = CH4 1.900E+36 -7.00 9050. !162 - CH3 + H = CH2 + H2 9.000E+13 0.00 15100. !163 - CH3 + CH3O = CH4 + CH2O 3.300E+14 0.00 0. !164 3.3 -!CH3 + CH3 = C2H6 2.700D+53 -12.0 19400. ! - CH3 + CH3 (+M) = C2H6 (+M) 2.120E+16 -0.97 620. !165 - LOW / 1.770E+50 -9.670 6220.00/ - TROE/ 0.5325 151.00 1038.00 4970.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ N2/0.7/ - CH3 + CH3 = C2H5 + H 4.990E+12 .100 10600. !166 -!CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. ! - CH2 + OH = CH2O + H 2.500E+13 0.00 0. !167 - CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. !168 - CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. !169 - CH2 + O2 = CO + H2O 2.000E+10 0.00 -1000. !170 - CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. !171 - CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. !172 - CH2 + O2 = CO + OH + H 8.600E+10 0.00 -500. !173 - CH2 + CH2 = C2H2 + H2 1.200E+13 0.0 800. !174 - CH2 + CH2 = C2H2 + H + H 1.200E+14 0.0 800. !175 - CH2 + CO2 = CH2O + CO 1.000E+11 0.00 1000. !176 - CH3 + HCO = CH2O + CH2 3.000E+13 0.00 0. !177 - CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. !178 - CH3 + CH3 = C2H4 + H2 1.000E+15 0.00 31000. !179 - CH3 + CH2 = C2H4 + H 3.000E+13 0.00 -570. !180 - C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. !181 - C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. !182 - C2H4 + O = CH2O + CH2 3.000E+04 1.88 180. !183 - C2H4 + O = C2H3 + OH 1.510E+07 1.91 3790. !184 - C2H4 + OH = CH2O + CH3 6.000E+13 0.0 960. !185 ! 13 - C2H4 + HO2 = C2H3 + H2O2 7.100E+11 0.0 17110. !186 - C2H4 + OH = C2H3 + H2O 6.020E+13 0.00 5955. !187 ! 6.02 5955 - C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. !188 - C2H4 + M = C2H3 + H + M 2.600E+17 0.0 96570. !189 - C2H4 + H = C2H5 2.600E+43 -9.25 52580. !190 - C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. !191 - C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200. !192 - C2H4 + O2 = C2H3 + HO2 4.200E+14 0.00 57590. !193 ! 14 - C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700. !194 ! 14 - C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. !195 - C2H2 + O2 = HCO + HCO 4.000E+12 0.00 28000. !196 2.0 - C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. !197 - C2H2 + H + M = C2H3 + M 5.540E+12 0.00 2410. !198 - C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. !199 - C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. !200 - C2H3 + OH = C2H2 + H2O 3.000E+13 0.00 0. !201 - C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. !202 - C2H3 + HCO = C2H4 + CO 6.034E+13 0.0 0. !203 - C2H3 + C2H3 = C2H2 + C2H4 1.450E+13 0.0 0. !204 - C2H3 + O = C2H2 + OH 1.000E+13 0.0 0. !205 - C2H2 + OH = CH3 + CO 4.830E-04 4.00 -2000. !206 - C2H2 + CH2 = C3H3 + H 1.200E+13 0.0 6620. !207 - C3H3 + OH = C3H2 + H2O 1.000E+13 0.0 0. !208 - C3H3 + O = CH2O + C2H 1.000E+13 0.0 0. !209 - C2H3 = C2H2 + H 4.600E+40 -8.80 46200. !210 -! - C2H2 = C2H + H 2.373E+32 -5.28 130688. !211 - C2H + O2 = HCO + CO 5.000E+13 0.00 1500. !212 - C2H + H2 = H + C2H2 4.900E+05 2.50 560.0 !213 - C2H2 + O = C2H + OH 4.600E+19 -1.41 28950.0 !214 - C2H2 + OH = C2H + H2O 3.370E+07 2.00 14000.0 !215 - C2H2 + C2H = C4H2 + H 9.600E+13 0.00 0.0 !216 - C3H4 + O = C2H3 + HCO 3.200E+12 0.00 2.01E+3!217 - C3H4 + O = C2H4 + CO 3.200E+12 0.00 2.01E+3!218 - C3H4 + O = HCCO + CH3 6.300E+12 0.00 2.01E+3!219 -! -! Reactions of C4H and C4H2 -! - C4H + H2 = H + C4H2 4.900E+05 2.5 560.0 !220 - C4H2 + OH = C4H + H2O 3.370E+07 2.0 14000.0 !221 - C4H2 + O = C3H2 + CO 2.700E+13 0.0 1720.0 !222 Wellman - C3H2 + O = C2H2 + CO 6.800E+13 0.0 0.0 !223 - C3H2 + OH = HCO + C2H2 6.800E+13 0.0 0.0 !224 - C2H2 + C2H = C4H3 4.500E+37 -7.68 7100.0 !225 - C3H2 + CH2 = C4H3 + H 5.000E+13 0.0 0.0 !226 - C4H2 + H = C4H3 1.100E+42 -8.72 15300.0 !227 - C4H3 + H = C2H2 + C2H2 6.300E+25 -3.34 10014.0 !228 - C4H3 + H = C4H2 + H2 1.500E+13 0.00 0.0 !229 - C4H3 + OH = C4H2 + H2O 2.500E+12 0.00 0.0 !230 -! - C2H2 + HCCO = C3H3 + CO 1.000E+11 0.000 3000.0 !231 Miller-Bowman - C3H2 + O2 = HCCO + CO + H 5.000E+13 0.000 0.0 !232 Miller-Melius - HCCO+O = H+CO+CO 1.000E+14 0.000 0.0 !233 - HCCO+O2 = OH+2CO 3.200E+12 0.000 854.0 !234 - HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.0 !235 - HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.0 !236 - C2H+OH = H+HCCO 2.000E+13 0.000 0.0 !237 - CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.0 !238 - LOW / 2.690E+33 -5.110 7095.00/ - TROE/ 0.5907 275.00 1226.00 5185.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ N2/0.7/ - C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.0 !239 - CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.0 !240 - CH2CO+H = CH3+CO 1.130E+13 0.000 3428.0 !241 - CH2CO+O = HCCO+OH 5.000E+13 0.000 8000.0 !242 - CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.0 !243 - CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.0 !244 - C2H3+O = CH2CO+H 3.000E+13 0.000 0.0 !245 - C3H3 + O2 = CH2CO + HCO 3.000E+10 0.0 2878.0 !246 Gutman - C4H3 + O2 = HCCO + CH2CO 7.860E+16 -1.80 0.0 !247 Gutman -!C4H3 + C2H2 = A1- 1.900E+63 -15.25 30600.0 ! -!A1 + H = A1- + H2 2.500E+14 0.0 16000. ! Kiefer -!A1 + OH = A1- + H2O 1.600E+08 1.42 1450. ! CEC -!A1- + H (+M) = A1 (+M) 1.000E+14 0.00 0. ! RRKM -! LOW/ 6.6E+75 -16.30 7000. / -! TROE / 1.0 0.1 584.9 6113. / -! H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! soot formation -!C3H3 + C3H3 = A1 2.000E+10 0.0 0.0 ! -!A1 = 6C(S)+3H2 2.000E+10 0.0 0.0 ! -!C4H2 = 4C(S)+H2 2.000E+10 0.0 0.0 ! -!C(S)+C2H2=>3C(S)+H2 2.000E+10 0.0 0.0 ! -!C2H2 = 2C(S)+H2 2.000E+10 0.0 0.0 ! -! - O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00!248 - H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00!249 - 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/ N2/0.7/ - H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00!250 - H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00!251 - H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00!252 - C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00!253 - C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00!254 - O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00!255 - O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00!256 - O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00!257 - H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00!258 - H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00!259 - OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00!260 - HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00!261 - CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00!262 - H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00!263 - LOW/ 1.012E+42 -7.63 3854.0/ - TROE/ 0.465 201.0 1773.0 5333.0 / - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/ .70/ - O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00!264 - O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00!265 - O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00!266 - H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00!267 - H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00!268 - OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00!269 - OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00!270 -! - C3H8(+M)=C2H5+CH3(+M) 9.90E+22 -1.6 84429.0 !271 Tsang 1988 - LOW / 2.237E+27 -2.88 67448.0 / ! Al-Alami 1983 - TROE /1.0 1.0E-15 1500.0 1.0E+15/ - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/ .70/ C3H8/4.0/ - O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00!272 - H+C3H8<=>C3H7+H2 1.020E+06 2.340 6756.00!273 - OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00!274 - C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00!275 - CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00!276 - C3H8+C2H5=C3H7+C2H6 9.000E-01 3.650 9140.00!277 - C3H8+C2H3=C3H7+C2H4 6.000E+02 3.300 10502.00!278 - CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00!279 - LOW/ 3.00E+63 -14.6 18170./ - TROE/ .1894 277.0 8748.0 7891.0 / - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.70/ C3H8/4.0/ - O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00!280 - H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00!281 - LOW/ 4.420E+61 -13.545 11357.0/ - TROE/ .315 369.0 3285.0 6667.0 / - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.70/ - H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00!282 - CH2+C3H8=CH3+C3H7 1.500E+0 3.460 7470.00!283 - OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00!284 - HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00!285 - HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00!286 - CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00!287 - C3H7+CH3 <=> CH4+C3H6 1.100E+13 0.000 0.0 !288 TS3 - C3H6+C2H5=C3H5+C2H6 2.230E+00 3.500 6640.0 !289 - C3H6+O = CH3+CH3CO 6.800E+04 2.560 -1.13E+3!290 -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16_soot b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16_soot deleted file mode 100644 index 172770945c..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h16_soot +++ /dev/null @@ -1,1525 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIE -C7H16 O2 N2 CO CO2 -H H2 O H2O OH -HO2 H2O2 CH4 CH3 CH3O -CH2 CH2O CH3O2 CH4O2 HCO -C7H15-1 C7H15-2 C7H15O2 C7H14O2H C7H14O2HO2 -C7KET12 C6H12 C5H11CHO C5H11CO C5H11 -C4H9 C3H7 C3H6 C3H5 AC3H4 C3H3 -C2H2 C2H3 C2H4 C2H5 C2H6 -AR -! soot model -CH2OH CH3OH -C C2O -CH CH2* C2H CH2CO HCCO HCCOH -C2H3O -C3H2 PC3H4 -C4H C4H2 C4H4 n-C4H3 i-C4H3 H2C4O -n-C4H5 i-C4H5 C4H6 C4H612 -C5H2 C5H3 -C6H C6H2 C6H3 l-C6H4 c-C6H4 n-C6H5 i-C6H5 l-C6H6 -n-C6H7 i-C6H7 c-C6H7 C6H8 -A1 A1- -C6H5O C6H5OH C5H6 C5H5 C5H5O C5H4OH C5H4O -n-A1C2H2 i-A1C2H2 A1C2H3 A1C2H3* -A1C2H A1C2H* A1C2H- A1C2H)2 -A2 A2-1 A2-2 naphthyne -A2C2HA A2C2HB A2C2HA* A2C2HB* A2C2H2 A2C2H)2 -A3 A3-1 A3-4 -A3C2H A3C2H2 A4 A4- -P2 P2- P2-H -C(S) -! -THERMO ! 1995 NASA COMPILATION + CURRAN DATA -CH3O2 L 1/84C 1H 3O 2N 0G 300.000 5000.00 1 - 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 - 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3 --0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 4 -CH4O2 T11/96C 1H 4O 2 0G 200.000 6000.000 1 - 6.86907934E+00 1.00840883E-02-3.66515947E-06 5.96302681E-10-3.58894156E-14 2 --1.98402231E+04-1.24951986E+01 3.72654981E+00 7.51851847E-03 2.35970425E-05 3 --3.52694507E-08 1.42757614E-11-1.83982011E+04 6.52443362E+00-1.68074366E+04 4 -C2H5OH L 8/88C 2H 6O 1N 0G 200.000 6000.000 1 - 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 --0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 --0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 -C2H3 T06/93C 2H 3 0 0G 200.000 6000.000 1 - 0.47025310E+01 0.72642283E-02-0.25801992E-05 0.41319944E-09-0.24591492E-13 2 - 0.34029675E+05-0.14293714E+01 0.30019602E+01 0.30304354E-02 0.24444315E-04 3 --0.35810242E-07 0.15108700E-10 0.34868173E+05 0.93304495E+01 0.36050230E+05 4 -C3H3 BUR 92C 3H 3O 0N 0G 200.000 6000.000 1 - 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2 - 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3 - 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4 -AC3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1 - 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2 - 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3 --3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4 -C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1 - 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2 - 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3 --3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4 -C3H6 120186C 3H 6 G 0300.00 5000.00 1000.00 1 - 0.06732257E+02 0.01490834E+00-0.04949899E-04 0.07212022E-08-0.03766204E-12 2 --0.09235703E+04-0.01331335E+03 0.01493307E+02 0.02092518E+00 0.04486794E-04 3 --0.01668912E-06 0.07158146E-10 0.01074826E+05 0.01614534E+03 4 -C4H2 L 2/93C 4H 2O 0N 0G 200.000 6000.000 1 - 8.66704895E+00 6.71505191E-03-2.35355060E-06 3.73635366E-10-2.21054043E-14 2 - 5.10016978E+04-2.18002050E+01-4.07132393E-01 5.20775143E-02-9.21138340E-05 3 - 8.08657403E-08-2.70422080E-11 5.25957367E+04 2.03240223E+01 5.41222513E+04 4 -C4H3 L 9/89C 4H 3O 0N 0G 298.150 6000.000 1 - 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 - 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 --0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 -C4H4 L 9/89C 4H 4O 0N 0G 200.000 6000.000 1 - 0.82948104E+01 0.11994381E-01-0.42624075E-05 0.68306978E-09-0.40680631E-13 2 - 0.33550866E+05-0.18426826E+02 0.14049083E+01 0.29531073E-01-0.15596302E-04 3 --0.32142002E-08 0.45436937E-11 0.35507830E+05 0.17450183E+02 0.37097268E+05 4 -CH3OCH3 L12/92C 2H 6O 1N 0G 200.000 6000.000 1 - 5.64844183E+00 1.63381899E-02-5.86802367E-06 9.46836869E-10-5.66504738E-14 2 --2.51074690E+04-5.96264939E+00 5.30562279E+00-2.14254272E-03 5.30873244E-05 3 --6.23147136E-08 2.30731036E-11-2.39866295E+04 7.13264209E-01-2.21432171E+04 4 -CH3OCH2 T11/82C 2H 5O 1N 0G 300.000 5000.0 1 - 0.65567484E+01 0.12180723E-01-0.40628420E-05 0.59495830E-09-0.31276214E-13 2 --0.40282515E+04-0.81302772E+01 0.35953999E+01 0.13379216E-01 0.53914910E-05 3 --0.10947097E-07 0.38193320E-11-0.27021975E+04 0.92850365E+01 4 -CH3OCH2OOH Jan96 C 2H 6O 3N 0G 300.00 3000.00 1000. 1 - 7.66981055E+00 2.35536769E-02-1.15031834E-05 2.84464629E-09-2.79520304E-13 2 --3.96295537E+04-1.39224857E+01 3.05518950E-02 4.90560834E-02-4.43030986E-05 3 - 2.21548123E-08-4.66587486E-12-3.80282020E+04 2.43189660E+01 4 -CH3OCH2OO Jan96 C 2H 5O 3N 0G 300.00 3000.00 1000. 1 - 8.06217488E+00 2.05153644E-02-1.00803231E-05 2.50244952E-09-2.46544863E-13 2 --2.19951127E+04-1.59505736E+01 4.74967287E-01 4.68199208E-02-4.55041928E-05 3 - 2.44627078E-08-5.51108848E-12-2.04517448E+04 2.17234867E+01 4 -CH3OCH2O Jan96 C 2H 5O 2N 0G 300.00 3000.00 1000. 1 - 5.98450336E+00 1.93302785E-02-9.44575204E-06 2.33651645E-09-2.29626013E-13 2 --2.12266609E+04-7.95685946E+00-1.22386711E-01 3.94270827E-02-3.47990406E-05 3 - 1.69073231E-08-3.44801024E-12-1.99352987E+04 2.26909497E+01 4 -CH3OCHO Jan96 C 2H 4O 2N 0G 300.00 3000.00 1000. 1 - 5.46071782E+00 1.70659166E-02-8.38236448E-06 2.08015776E-09-2.04870146E-13 2 --4.58756417E+04-3.33482124E+00-4.40150386E-01 3.69251939E-02-3.41468832E-05 3 - 1.73800460E-08-3.70831952E-12-4.46516329E+04 2.61277510E+01 4 -HCOOCH3 C 2H 4O 2N 0G 300.000 5000.000 1 - 0.83982000E 01 0.11267000E-01-0.41325000E-05 0.72745000E-09-0.48932000E-13 2 --0.48328000E 05-0.18820000E 02-0.15323000E 01 0.43051000E-01-0.45098000E-04 3 - 0.26064000E-07-0.63345000E-11-0.45711000E 05 0.31603000E 02 4 -HCOOH L 8/88H 2.C 1.O 2. 0.G 200.000 6000.000 1 - 5.69579404E+00 7.72237361E-03-3.18037808E-06 5.57949466E-10-3.52618226E-14 2 --4.81599723E+04-6.01680080E+00 3.23262453E+00 2.81129582E-03 2.44034975E-05 3 --3.17501066E-08 1.20631660E-11-4.67785606E+04 9.86205647E+00-4.55312460E+04 4 -COOCH3 C 2H 3O 2 0G 300.000 5000.000 1 - 0.76505900E 01 0.99082000E-02-0.37559700E-05 0.67845900E-09-0.46572100E-13 2 --0.24947700E 05-0.12937300E 02-0.89045900E 00 0.38842600E-01-0.42829300E-04 3 - 0.25682800E-07-0.63729700E-11-0.22835200E 05 0.29911300E 02 4 -C7H16 P10/95C 7H 16 0 0G 300.000 5000.000 1 - 2.22148969e+01 3.47675750e-02-1.18407129e-05 1.83298478e-09-1.06130266e-13 2 --3.42760081e+04-9.23040196e+01-1.26836187e+00 8.54355820e-02-5.25346786e-05 3 - 1.62945721e-08-2.02394925e-12-2.56586565e+04 3.53732912e+01 4 -C7H15-1 2/10/95 C 7H 15 0 0G 300.000 5000.000 1 - 2.17940709e+01 3.26280243e-02-1.11138244e-05 1.72067148e-09-9.96366999e-14 2 --9.20938221e+03-8.64954311e+01-4.99570406e-01 8.08826467e-02-5.00532754e-05 3 - 1.56549308e-08-1.96616227e-12-1.04590223e+03 3.46564011e+01 4 -C7H15-2 2/10/95 C 7H 15 0 0G 300.000 5000.000 1 - 2.16368842e+01 3.23324804e-02-1.09273807e-05 1.68357060e-09-9.71774091e-14 2 --1.05873616e+04-8.52209653e+01-3.79155767e-02 7.56726570e-02-4.07473634e-05 3 - 9.32678943e-09-4.92360745e-13-2.35605303e+03 3.37321506e+01 4 -C7H15-3 2/10/95 C 7H 15 0 0G 300.000 5000.000 1 - 2.16368842e+01 3.23324804e-02-1.09273807e-05 1.68357060e-09-9.71774091e-14 2 --1.05873616e+04-8.52209653e+01-3.79155767e-02 7.56726570e-02-4.07473634e-05 3 - 9.32678943e-09-4.92360745e-13-2.35605303e+03 3.37321506e+01 4 -C7H15O2 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1 - 2.49023689e+01 3.50716920e-02-1.20440306e-05 1.87464822e-09-1.08947791e-13 2 --2.82976050e+04-9.73923542e+01 2.37499334e+00 8.34651906e-02-5.13897320e-05 3 - 1.64217662e-08-2.19505216e-12-1.99237961e+04 2.53067342e+01 4 -C7H14O2H 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1 - 2.70028807e+01 3.22272216e-02-1.09366516e-05 1.68977918e-09-9.77321946e-14 2 --2.27229231e+04-1.06332170e+02 2.49875186e+00 8.32443344e-02-4.85933986e-05 3 - 1.28927950e-08-1.09878385e-12-1.36530733e+04 2.73754005e+01 4 -C7H14O2HO2 7/23/98 C 7.H 15.O 4. 0.G 300.000 5000.000 1 - 3.23937788e+01 3.33911097e-02-1.15672104e-05 1.81146023e-09-1.05739941e-13 2 --4.36321048e+04-1.32597311e+02 3.84933185e+00 9.45955097e-02-5.94934121e-05 3 - 1.78836457e-08-2.00618696e-12-3.32051631e+04 2.25912030e+01 4 -C7KET12 7/23/98 C 7.H 14.O 3. 0.G 300.000 5000.000 1 - 2.97472906e+01 3.06622294e-02-1.05563590e-05 1.64627343e-09-9.58171675e-14 2 --5.66856828e+04-1.22432490e+02 5.82433697e-01 1.01207869e-01-7.65855996e-05 3 - 3.00738606e-08-4.82902792e-12-4.68054419e+04 3.33331449e+01 4 -C6H12 2/14/95 C 6.H 12.O 0. 0.G 300.000 5000.000 1 - 1.78337529e+01 2.67377658e-02-9.10036773e-06 1.40819768e-09-8.15124244e-14 2 --1.42062860e+04-6.83818851e+01-1.35275205e+00 6.98655426e-02-4.59408022e-05 3 - 1.56967343e-08-2.21296175e-12-7.34368617e+03 3.53120691e+01 4 -C5H11CHO 2/29/96 C 6H 12O 1 0G 300.000 5000.000 1 - 1.98891043e+01 2.71869340e-02-9.27391515e-06 1.43744158e-09-8.33090761e-14 2 --3.97523444e+04-7.60741671e+01 1.37517192e+00 6.65669689e-02-4.04423050e-05 3 - 1.23836270e-08-1.52905857e-12-3.28740986e+04 2.48343934e+01 4 -C5H11CO 2/29/96 C 6.H 11.O 1. 0.G 300.000 5000.000 1 - 1.94783812e+01 2.50466029e-02-8.54861346e-06 1.32557944e-09-7.68503296e-14 2 --2.07923937e+04-7.21995578e+01 2.14479069e+00 6.17863563e-02-3.74134690e-05 3 - 1.13283795e-08-1.36917698e-12-1.43451172e+04 2.23128045e+01 4 -C5H11 T03/97C 5.H 11. 0. 0.G 298.150 5000.000 1 - 1.13324106E+01 3.03659897E-02-1.13934480E-05 1.99539733E-09-1.32825012E-13 2 --5.95299959E+03-3.13564905E+01 3.57867617E+00 3.04236365E-02 3.27768270E-05 3 --5.86453147E-08 2.39315107E-11-2.60420265E+03 1.42591121E+01 6.68760000E+03 4 -C4H9 P10/84C 4.H 9. 0. 0.G 200.000 6000.000 1 - 9.43040607E+00 2.34271349E-02-8.53599182E-06 1.39748355E-09-8.44057456E-14 2 - 2.14214862E+03-2.42207994E+01 3.54885235E+00 1.78747638E-02 5.00782825E-05 3 --7.94475071E-08 3.35802354E-11 4.74011588E+03 1.11849382E+01 6.89397210E+03 4 -C3H7 N-L 9/84C 3H 7 0 0G 300.000 5000.000 1 - 0.77026987E 01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 - 0.82984336E 04-0.15480180E 02 0.10515518E 01 0.25991980E-01 0.23800540E-05 3 --0.19609569E-07 0.93732470E-11 0.10631863E 05 0.21122559E 02 0.12087447E 05 4 -C2H2 L 1/91C 2.H 2. 0. 0.G 200.000 6000.000 1 - 4.65878504E+00 4.88396547E-03-1.60828775E-06 2.46974226E-10-1.38605680E-14 2 - 2.57594044E+04-3.99834772E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 - 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 2.74459950E+04 4 -C2H4O L 8/88C 2H 4O 1 0G 200.000 6000.000 1 - 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 --0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 --0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 -END -REACTIONS - C7H16 + O2 = C7H15-1 + HO2 2.500E+13 0.0 48810.0!CGS 1 - C7H16 + O2 = C7H15-2 + HO2 3.200E+14 0.0 47380.0!CGS 2 - C7H16 + H = C7H15-1 + H2 5.600E+07 2.0 7667.0!CGS 3 - C7H16 + H = C7H15-2 + H2 4.380E+07 2.0 4750.0!CGS 4 - C7H16 + OH = C7H15-1 + H2O 8.600E+09 1.10 1815.0!CGS 5 - C7H16 + OH = C7H15-2 + H2O 6.800E+09 1.30 690.5!CGS 6 - C7H16 + HO2 = C7H15-1 + H2O2 8.000E+12 0.0 19300.0!CGS 7 - C7H16 + HO2 = C7H15-2 + H2O2 1.200E+13 0.0 16950.0!CGS 8 - C7H16 = C4H9 + C3H7 3.000E+16 0.0 80710.0!CGS 9 -! - C7H15-1 + O2 = C7H15O2 2.000E+12 0.0 0.0! 10 - C7H15-2 + O2 = C7H15O2 2.000E+12 0.0 0.0! 11 - C7H15O2 = C7H14O2H 6.000E+11 0.0 20380.0! 12 - C7H14O2H + O2 = C7H14O2HO2 4.000E+11 0.0 0.0! 13 - C7H14O2HO2 = C7KET12 + OH 1.000E+09 0.0 7480.0! 14 - C7KET12 = C5H11CHO + CH2O + O 1.050E+16 0.0 4.110E+4! 15 - C5H11CHO + O2 = C5H11CO + HO2 2.000E+13 0.5 4.220E+4! 16 - C5H11CHO + OH = C5H11CO + H2O 1.000E+13 0.0 0.000E+0! 17 - C5H11CHO + H = C5H11CO + H2 4.000E+13 0.0 4.200E+3! 18 - C5H11CHO + O = C5H11CO + OH 5.000E+12 0.0 1.790E+3! 19 - C5H11CHO + HO2 = C5H11CO + H2O2 2.800E+12 0.0 1.360E+4! 20 - C5H11CHO + CH3 = C5H11CO + CH4 1.700E+12 0.0 8.440E+3! 21 - C5H11CHO + CH3O2 = C5H11CO + CH4O2 1.000E+12 0.0 9.500E+3! 22 - C5H11CO = C5H11 + CO 1.000E+11 0.0 9.600E+3! 23 - C5H11 = C2H4 + C3H7 3.200E+13 0.0 28300.0! 24 - C7H15-1 = C2H4 + C5H11 2.500E+13 0.0 28810.0! 25 - C7H15-2 = CH3 + C6H12 3.000E+13 0.0 29800.0! 26 - C6H12 = C3H7 + C3H5 1.000E+16 0.0 68000.0! 27 - C7H15-2 = C4H9 + C3H6 1.000E+13 0.0 28600.0! 28 - C7H15-1 = C7H15-2 2.000E+11 0.0 18050.0! 29 - C4H9 = C3H6 + CH3 2.232E+17 -1.40 30830.0! 30 - C4H9 = C2H5 + C2H4 2.500E+13 0.0 28810.0! 31 - C3H7 = C2H4 + CH3 9.600E+13 0.0 30950.0! 32 - C3H7 = C3H6 + H 1.250E+14 0.0 36900.0! 33 - C3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 4980.0! 34 - C3H6 = C2H3 + CH3 3.150E+15 0.0 85500.0! 35 - C3H6 + H = C3H5 + H2 5.000E+12 0.0 1500.0! 36 - C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.0 8480.0! 37 - C3H6 + O2 = C3H5 + HO2 4.000E+12 0.0 39900.0! 38 - C3H5 = AC3H4 + H 4.000E+13 0.0 69760.0! 39 - C3H5 + H = AC3H4 + H2 1.000E+13 0.0 0.0! 40 - C3H5 + O2 = AC3H4 + HO2 6.000E+11 0.0 10000.0! 47 - AC3H4 + OH = C2H3 + CH2O 1.000E+12 0.0 0.0! 41 - AC3H4 + OH = C2H4 + HCO 1.000E+12 0.0 0.0! 42 - AC3H4 + O2 = C3H3 + HO2 4.000E+13 0.0 39160.0! 43 -! - CH3O + CO = CH3 + CO2 1.570E+14 0.00 11800. !CGS 44 - CH3O + H = CH2O + H2 2.000E+13 0.00 0. !CGS 45 - CH3O + H = CH3 + OH 1.000E+14 0.00 0. !CGS 46 - CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. !CGS 46 - CH3O + O = CH2O + OH 1.000E+13 0.00 0. !CGS 47 - CH3O + O2 = CH2O + HO2 1.200E+11 0.00 2600. !CGS 48 - CH3O = CH2O + H 7.050E+00 3.00 20260. !CGS 49 - CH3 + HO2 = CH3O + OH 3.300E+13 0.00 0. !CGS 50 - CH3 + O2 = CH3O + O 3.670E+13 0.00 30000. !CGS 51 - CH3 + O2 = CH2O + OH 6.800E+10 0.00 9000. !CGS 52 4.8 9000 - CH3 + O2 = CH3O2 3.020E+59 -15.0 17204. !CGS 53 3.02 - CH3O2 + HO2 = CH4O2 + O2 4.630E+11 0.0 -2583. !CGS 54 - CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. !CGS 55 - CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. !CGS 56 2.410E+13 - CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. !CGS 57 - CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. !CGS 58 - CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. !CGS 59 - CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. !CGS 60 - CH3O2 + CH3O2 = CH3O + CH3O + O2 2.800E+11 0.0 -780. !CGS 61 11 - CH3O2 + H2O2 = CH4O2 + HO2 2.400E+12 0.0 10000. !CGS 62 - CH4O2 = CH3O + OH 3.000E+16 0.0 42920. !CGS 63 6.000E+16 - CH3O2 + C2H4 = C2H3 + CH4O2 7.100E+11 0.0 17110. !CGS 64 - CH4O2 + OH = CH3O2 + H2O 1.000E+13 0.0 -258. !CGS 65 ! 8.2 - CH4O2 + O = CH3O2 + OH 2.000E+13 0.0 4750. ! 66 - CH3 + O = CH2O + H 8.000E+13 0.00 0. !CGS 67 - CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. !CGS 68 - CH3 + OH = CH2O + H2 4.000E+12 0.00 0. !CGS 69 - CO + O + M = CO2 + M 6.170E+14 0.00 3000. !CGS 70 - CO + OH = CO2 + H 3.510E+07 1.30 -758. !CGS 71 - CO + O2 = CO2 + O 1.600E+13 0.00 41000. !CGS 72 - CO + HO2 = CO2 + OH 5.800E+13 0.00 22930. !CGS 73 -! - H2 + O2 = OH + OH 1.700E+13 0.00 47780. !CGS 76 - H2 + OH = H2O + H 1.170E+09 1.30 3626. !CGS 77 - O + OH = O2 + H 4.000E+14 -0.50 0. !CGS 78 - O + H2 = OH + H 5.060E+04 2.67 6290. !CGS 79 - H + HO2 = O + H2O 3.100E+10 0.00 3590. !CGS 80 - O + OH + M = HO2 + M 1.000E+16 0.00 0. !CGS 81 - H2O/6.0/ CO2/5.0/ H2/3.3/ CO/2.0/ - H + O2 + M = HO2 + M 2.800E+18 -.86 0.0! 82 - O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ - H + O2 + O2 = HO2 + O2 2.080E+19 -1.24 0.0! 83 - H + O2 + H2O = HO2 + H2O 11.26E+18 -.76 0.0! 84 - H + O2 + N2 = HO2 + N2 2.600E+19 -1.24 0.0! 85 - OH + HO2 = H2O + O2 7.500E+12 0.00 0. !CGS 86 - H + HO2 = OH + OH 1.700E+14 0.0 875. !CGS 87 - O + HO2 = O2 + OH 1.400E+13 0.00 1073. !CGS 88 - OH + OH = O + H2O 6.000E+08 1.30 0. !CGS 89 - H + H + M = H2 + M 1.000E+18 -1.00 0. !CGS 90 - H2/0./ H2O/0./ CO2/0./ - H + H + H2 = H2 + H2 9.200E+16 -0.60 0. !CGS 91 - H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. !CGS 92 - H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. !CGS 93 - H + OH + M = H2O + M 1.600E+22 -2.00 0. !CGS 94 - H + O + M = OH + M 6.200E+16 -0.60 0. !CGS 95 - O + O + M = O2 + M 1.890E+13 0.00 -1788. !CGS 96 - H + HO2 = H2 + O2 1.250E+13 0.00 0. !CGS 97 - HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. !CGS 98 - OH + OH (+M) = H2O2 (+M) 7.400E+13 -.370 0. !CGS 99 - LOW / 5.300E+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/ - H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. !CGS 95 - H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. !CGS 96 - H2O2 + H = H2O + OH 1.000E+13 0.00 3590. !CGS 97 - H2O2 + O = H2O + O2 8.400E+11 0.00 4260. !CGS 98 - H2O2 + O = OH + HO2 2.000E+13 0.00 5900. !CGS 99 - H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. !CGS 100 -! -!CO2 + N = NO + CO 1.900E+11 0.00 3400. !CGS -!N2O + O = N2 + O2 1.400E+12 0.00 10810. !CGS -!N2O + O = NO + NO 2.900E+13 0.00 23150. !CGS -!N2O + H = N2 + OH 4.400E+14 0.00 18880. !CGS -!N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !CGS -!N2O + M = N2 + O + M 1.300E+11 0.00 59620. !CGS -!N + NO = N2 + O 3.270E+12 0.30 0. !CGS -!N + O2 = NO + O 6.400E+09 1.00 6280. !CGS -!N + OH = NO + H 7.333E+13 0.00 1120. !CGS -! - CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. !CGS - CH2O + O = HCO + OH 1.800E+13 0.00 3080. !CGS - CH2O + H = HCO + H2 2.190E+08 1.80 3000. !CGS - CH2O + OH = HCO + H2O 2.430E+10 1.20 -447. !CGS 09 - CH2O + HO2 = HCO + H2O2 3.000E+12 0.00 8000. !CGS 12 - CH2O + M = CO + H2 + M 6.250E+15 0.00 69540. !CGS - CH2O + M = HCO + H + M 4.000E+23 -1.66 91120. !CGS -!H2 + CO = CH2O 4.300E+07 1.50 79600. !CGS - HCO + HCO = CH2O + CO 3.010E+13 0.00 0. !CGS - HCO + OH = H2O + CO 1.000E+14 0.00 0. !CGS - HCO + H = H2 + CO 1.190E+13 0.30 0. !CGS - HCO + O = OH + CO 3.000E+13 0.00 0. !CGS - HCO + O = H + CO2 3.000E+13 0.00 0. !CGS - HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. !CGS - HCO + M = H + CO + M 1.870E+17 -1.00 17000. !CGS -!HCO + H + M = CH2O + M 1.000E+12 0.48 -260. !CGS - HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0. !CGS - CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. !CGS -!CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. !CGS - CH4 + H = CH3 + H2 6.600E+08 1.60 10840. !CGS - CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. !CGS - CH4 + O = CH3 + OH 1.020E+09 1.50 8604. !CGS 99 - CH4 + HO2 = CH3 + H2O2 1.000E+13 0.00 18700. !CGS 100 - CH4 + CH2 = CH3 + CH3 4.000E+12 0.00 -570. !CGS 101 - CH3 + CH2O = CH4 + HCO 5.500E+03 2.80 6000. !CGS 102 - CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. !CGS 103 -!CH3 + H = CH4 1.900E+36 -7.00 9050. !CGS 104 - CH3 + H = CH2 + H2 9.000E+13 0.00 15100. !CGS 105 - CH3 + CH3O = CH4 + CH2O 5.300E+14 0.00 0. !CGS 106 3.3 -!CH3 + CH3 = C2H6 2.120E+16 -0.97 620. ! - CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.0 - LOW / 2.477E+33 -4.760 2440.00/ - TROE/ 0.7830 74.00 2941.00 6964.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.0 - LOW / 1.770E+50 -9.670 6220.00/ - TROE/ 0.5325 151.00 1038.00 4970.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - CH3 + CH3 = C2H5 + H 4.990E+12 .100 10600. !CGS -!CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. !CGS - CH2 + OH = CH2O + H 2.500E+13 0.00 0. !CGS 107 - CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. !CGS 108 - CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. !CGS 109 - CH2 + O2 = CO + H2O 2.000E+10 0.00 -1000. !CGS 110 - CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. !CGS 111 - CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. !CGS - CH2 + O2 = CO + OH + H 8.600E+10 0.00 -500. ! - CH2 + CH2 = C2H2 + H2 1.200E+13 0.0 800. ! - CH2 + CH2 = C2H2 + H + H 1.200E+14 0.0 800. ! - CH2 + CO2 = CH2O + CO 1.000E+11 0.00 1000. !CGS 112 - CH3 + HCO = CH2O + CH2 3.000E+13 0.00 0. !CGS 113 - CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. !CGS 114 - CH3 + CH3 = C2H4 + H2 1.000E+15 0.00 31000. !CGS 115 - CH3 + CH2 = C2H4 + H 3.000E+13 0.00 -570. !CGS 116 - C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. !CGS 117 - C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. !CGS 118 - C2H4 + O = CH2O + CH2 3.000E+04 1.88 180. !CGS 119 - C2H4 + O = C2H3 + OH 1.510E+07 1.91 3790. !CGS 120 - C2H4 + OH = CH2O + CH3 6.000E+13 0.0 960. !CGS 121 ! 13 - C2H4 + HO2 = C2H3 + H2O2 7.100E+11 0.0 17110. !CGS 122 - C2H4 + OH = C2H3 + H2O 8.020E+13 0.00 5955. !CGS 123 ! 6.02 5955 - C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. !CGS 124 - C2H4 + M = C2H3 + H + M 2.600E+17 0.0 96570. !CGS 125 - C2H4 + H = C2H5 2.600E+43 -9.25 52580. !CGS 126 - C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. !CGS 127 - C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200. !CGS 128 - C2H4 + O2 = C2H3 + HO2 4.200E+14 0.00 57590. !CGS 128 ! 14 - C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700. !CGS 129 ! 14 - C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. !CGS 130 - C2H2 + O2 = HCO + HCO 4.000E+12 0.00 28000. !CGS 2.0 - C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. !CGS 131 - C2H2 + H + M = C2H3 + M 5.540E+12 0.00 2410. !CGS 132 - C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. !CGS 133 - C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. !CGS 134 - C2H3 + OH = C2H2 + H2O 3.000E+13 0.00 0. !CGS 135 - C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. !CGS 136 - C2H3 + HCO = C2H4 + CO 6.034E+13 0.0 0. !CGS 137 - C2H3 + C2H3 = C2H2 + C2H4 1.450E+13 0.0 0. ! - C2H3 + O = C2H2 + OH 1.000E+13 0.0 0. ! - C2H2 + OH = CH3 + CO 4.830E-04 4.00 -2000. !CGS 138 -!C2H2 + CH2 = C3H3 + H 1.200E+13 0.0 6620. !Bohland 86 - C3H3 + OH = C2H3 + HCO 4.000E+13 0.0 0. !Estimated - C2H3 = C2H2 + H 4.600E+40 -8.80 46200. ! -! -! soot model -! -! Reactions of CH3 -! - CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.0 - LOW / 2.700E+38 -6.300 3100.00/ - TROE/ 0.2105 83.50 5398.00 8370.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -!CH3+O = CH2O+H 8.430E+13 0.000 0.0 -!CH3+OH = CH2+H2O 5.600E+07 1.600 5420.0 - CH3+OH = CH2*+H2O 2.501E+13 0.000 0.0 -!CH3+O2 = O+CH3O 2.675E+13 0.000 28800.0 -!CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.0 -!CH3+HO2 = CH4+O2 1.000E+12 0.000 0.0 -!CH3+HO2 = CH3O+OH 2.000E+13 0.000 0.0 -!CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.0 - CH3+C = C2H2+H 5.000E+13 0.000 0.0 - CH3+CH = C2H3+H 3.000E+13 0.000 0.0 -!CH3+HCO = CH4+CO 2.648E+13 0.000 0.0 -!CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.0 -!CH3+CH2 = C2H4+H 4.000E+13 0.000 0.0 - CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.0 -!CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.0 -! -! Reactions of CH2O -! - CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.0 - LOW / 1.270E+32 -4.820 6530.00/ - TROE/ 0.7187 103.00 1291.00 4160.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -!CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.0 -! LOW / 1.200E+30 -4.800 6560.00/ -! TROE/ 0.7580 94.00 1555.00 4200.00 / -! H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -!CH2O+H = HCO+H2 2.300E+10 1.050 3275.0 -!CH2O+O = HCO+OH 3.900E+13 0.000 3540.0 -!CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.0 -!CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.0 -!CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.0 - CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.0 -! -! Reactions of C2H4 -! - C2H4(+M) = H2+C2H2(+M) 8.000E+12 0.440 88770.0 - LOW / 7.000E+50 -9.310 99860.00/ - TROE/ 0.7345 180.00 1035.00 5417.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C2H4+H(+M) = C2H5(+M) 1.080E+12 0.454 1820.0 - LOW / 1.200E+42 -7.620 6970.00/ - TROE/ 0.9753 210.00 984.00 4374.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ -!C2H4+H = C2H3+H2 1.325E+06 2.530 12240.0 -!C2H4+O = CH3+HCO 1.920E+07 1.830 220.0 -!C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.0 -!C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.0 -! -! Reactions of C2H2 -! - C2H2+H(+M) = C2H3(+M) 5.600E+12 0.000 2400.0 - LOW / 3.800E+40 -7.270 7220.00/ - TROE/ 0.7507 98.50 1302.00 4167.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C2H2+O = HCCO+H 1.020E+07 2.000 1900.0 - C2H2+O = C2H+OH 4.600E+19 -1.410 28950.0 -!C2H2+O = CH2+CO 1.020E+07 2.000 1900.0 - C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.0 - C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.0 - C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.0 -!C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.0 -! -! Reactions of CH2(singlet) -! - CH2*+N2 = CH2+N2 1.500E+13 0.000 600.0 - CH2*+AR = CH2+AR 9.000E+12 0.000 600.0 - CH2*+H = CH+H2 3.000E+13 0.000 0.0 - CH2*+O = CO+H2 1.500E+13 0.000 0.0 - CH2*+O = HCO+H 1.500E+13 0.000 0.0 - CH2*+OH = CH2O+H 3.000E+13 0.000 0.0 - CH2*+H2 = CH3+H 7.000E+13 0.000 0.0 - CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.0 - CH2*+O2 = CO+H2O 1.200E+13 0.000 0.0 - CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.0 - LOW / 2.700E+38 -6.300 3100.00/ - TROE/ 0.1507 134.00 2383.00 7265.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.0 - CH2*+CO = CH2+CO 9.000E+12 0.000 0.0 - CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.0 - CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.0 -! -! Reactions of C -! - C+OH = CO+H 5.000E+13 0.000 0.0 - C+O2 = CO+O 5.800E+13 0.000 576.0 -! -! Reactions of CH -! - CH+H = C+H2 1.100E+14 0.000 0.0 - CH+O = CO+H 5.700E+13 0.000 0.0 - CH+OH = HCO+H 3.000E+13 0.000 0.0 - CH+H2 = CH2+H 1.107E+08 1.790 1670.0 - CH+H2O = CH2O+H 5.710E+12 0.000 -755.0 - CH+O2 = HCO+O 3.300E+13 0.000 0.0 - CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.0 - LOW / 2.690E+28 -3.740 1936.00/ - TROE/ 0.5757 237.00 1652.00 5069.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - CH+CO2 = HCO+CO 3.400E+12 0.000 690.0 -! -! Reactions of CH3OH -! - CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.0 - CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.0 - CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.0 - CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.0 - CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.0 - CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.0 - CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.0 - CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.0 -! -! Reactions of C2H -! - C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.0 - LOW / 3.750E+33 -4.800 1900.00/ - TROE/ 0.6464 132.00 1315.00 5566.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C2H+O = CH+CO 5.000E+13 0.000 0.0 - C2H+OH = H+HCCO 2.000E+13 0.000 0.0 - C2H+O2 = HCO+CO 5.000E+13 0.000 1500.0 - C2H+H2 = H+C2H2 4.900E+05 2.500 560.0 -! -! Reactions of HCCO -! - HCCO+H = CH2*+CO 1.000E+14 0.000 0.0 - HCCO+O = H+CO+CO 1.000E+14 0.000 0.0 - HCCO+O2 = OH+2CO 1.600E+12 0.000 854.0 - HCCO+CH = C2H2+CO 5.000E+13 0.000 0.0 - HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.0 - HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.0 -! -! Reactions of CH2CO/HCCOH -! - CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.0 - CH2CO+H = CH3+CO 1.130E+13 0.000 3428.0 - CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.0 - CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.0 - CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.0 -! - HCCOH+H = CH2CO+H 1.000E+13 0.000 0.0 -! -! Reactions of C2H3 -! - C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.0 - LOW / 1.400E+30 -3.860 3320.00/ - TROE/ 0.7820 207.50 2663.00 6095.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ -!C2H3+H = C2H2+H2 3.000E+13 0.000 0.0 - C2H3+O = CH2CO+H 3.000E+13 0.000 0.0 -!C2H3+OH = C2H2+H2O 5.000E+12 0.000 0.0 -! - C2H3+O2 = C2H2+HO2 1.66E+14 -0.830 2540.0 -!C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 20 Torr -!C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 90 Torr - C2H3+O2 = C2H3O+O 1.24E+13 -0.120 1696.0 ! 760 Torr -!C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 20 Torr -!C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 90 Torr -!C2H3+O2 = HCO+CH2O 8.60E+21 -2.970 3320.0 ! 760 Torr -! -! Reactions of CH3O/CH2OH -! - CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.0 - LOW / 8.600E+28 -4.000 3025.00/ - TROE/ 0.8902 144.00 2838.00 45569.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - CH3O+H = CH2OH+H 3.400E+06 1.600 0.0 -!CH3O = CH2OH 1.000E+13 0.000 26000.0 ! new reaction -!CH3O+H = CH2O+H2 2.000E+13 0.000 0.0 -!CH3O+H = CH3+OH 3.200E+13 0.000 0.0 - CH3O+H = CH2*+H2O 1.600E+13 0.000 0.0 -!CH3O+O = CH2O+OH 1.000E+13 0.000 0.0 -!CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.0 -!CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.0 -! - CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.0 - LOW / 3.000E+31 -4.800 3300.00/ - TROE/ 0.7679 338.00 1812.00 5081.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - CH2OH+H = CH2O+H2 2.000E+13 0.000 0.0 - CH2OH+H = CH3+OH 1.200E+13 0.000 0.0 - CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.0 - CH2OH+O = CH2O+OH 1.000E+13 0.000 0.0 - CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.0 - CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.0 -! -! C2O chemistry taken from Miller-Melius -! - HCCO + OH = C2O + H2O 3.00E+13 0.0 0.0 - C2O + H = CH + CO 5.00E+13 0.0 0.0 - C2O + O = CO + CO 5.00E+13 0.0 0.0 - C2O + OH = CO + CO + H 2.00E+13 0.0 0.0 - C2O + O2 = CO + CO + O 2.00E+13 0.0 0.0 -! -! C2H3O chemistry -! - CH2CO + H = C2H3O 5.40E+11 0.454 1820.0 ! half of kinf(C2H4+H) - C2H3O + H = CH2CO + H2 1.00E+13 0.0 0.0 ! Estimated - C2H3O + O = CH2O + HCO 9.60E+06 1.83 220.0 ! half of k(C2H4+O) - C2H3O + O = CH2CO + OH 1.00E+13 0.0 0.0 ! Estimated - C2H3O + OH = CH2CO + H2O 5.00E+12 0.0 0.0 ! Estimated -! - CH3 + HCCO = C2H4 + CO 5.00E+13 0.0 0.0 ! Estimated - CH3 + C2H = C3H3 + H 2.41E+13 0.0 0.0 ! Tsang-Hampson - CH4 + C2H = C2H2 + CH3 1.81E+12 0.0 500.0 ! Tsang-Hampson -! - C2H2 + CH = C3H2 + H 3.00E+13 0.0 0.0 ! Warnatz 83 - C2H2 + CH2 = C3H3 + H 1.20E+13 0.0 6620.0 ! Bohland 86 - C2H2 + CH2* = C3H3 + H 2.00E+13 0.0 0.0 ! Estimated -! -!C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 20 Torr Westmoreland -!C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 90 Torr Westmoreland - C2H2 + CH3 = AC3H4 + H 5.72E+20 -2.36 31500.0 ! 760 Torr Westmoreland -! -!C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 20 Torr Westmoreland -!C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 90 Torr Westmoreland - C2H2 + CH3 = PC3H4 + H 2.72E+18 -1.97 20200.0 ! 760 Torr Westmoreland -! - C2H2 + C2H = C4H2 + H 9.60E+13 0.0 0.0 ! New data -! -!C2H2 + C2H = n-C4H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM -!C2H2 + C2H = n-C4H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM - C2H2 + C2H = n-C4H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM -! -!C2H2 + C2H = i-C4H3 4.10E+33 -7.31 4600.0 ! 20 Torr RRKM -!C2H2 + C2H = i-C4H3 1.60E+34 -7.28 4830.0 ! 90 Torr RRKM - C2H2 + C2H = i-C4H3 2.60E+44 -9.47 14650.0 ! 760 Torr RRKM -! -!C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM -!C2H2 + C2H3 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM -!C2H2 + C2H3 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM - C2H2 + C2H3 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr RRKM -!C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM -! -!C2H3 + C2H2 = n-C4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM -!C2H2 + C2H3 = n-C4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM -!C2H2 + C2H3 = n-C4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM - C2H2 + C2H3 = n-C4H5 9.30E+38 -8.76 12000. ! 760 Torr RRKM -!C2H3 + C2H2 = n-C4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM -! -!C2H3 + C2H2 = i-C4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM -!C2H2 + C2H3 = i-C4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM -!C2H2 + C2H3 = i-C4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM - C2H2 + C2H3 = i-C4H5 1.60E+46 -10.98 18600. ! 760 Torr RRKM -!C2H3 + C2H2 = i-C4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM -! - C2H4 + C2H = C4H4 + H 1.20E+13 0.0 0.0 ! Tsang -! -!C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM -!C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM - C2H4 + C2H3 = C4H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr RRKM -! - C2H2 + HCCO = C3H3 + CO 1.00E+11 0.0 3000.0 ! Miller-Bowman -! -!C2H4 + O2 = C2H3 + HO2 4.22E+13 0.0 60800.0 ! Tsang-Hampson Ea+3.2kcal/mol -! -!C2H3 + H2O2 = C2H4 + HO2 1.21E+10 0.0 -596.0 ! Tsang-Hampson -!C2H3 + HCO = C2H4 + CO 2.50E+13 0.0 0.0 ! Estimated - C2H3 + CH3 = C2H2 + CH4 3.92E+11 0.0 0.0 ! Tsang-Hampson -! -!C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr -!C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr - C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 760 Torr -! -!C2H3 + C2H3 = i-C4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr -!C2H3 + C2H3 = i-C4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr - C2H3 + C2H3 = i-C4H5 + H 1.20E+22 -2.44 13654. ! RRKM 760 Torr -! -!C2H3 + C2H3 = n-C4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr -!C2H3 + C2H3 = n-C4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr - C2H3 + C2H3 = n-C4H5 + H 2.40E+20 -2.04 15361. ! RRKM 760 Torr -! -! Reactions of C3Hx species -! - C3H2 + O = C2H2 + CO 6.80E+13 0.0 0.0 ! Warnatz 82 - C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0.0 ! Warnatz 82 - C3H2 + O2 = HCCO + CO + H 5.00E+13 0.0 0.0 ! Miller-Melius - C3H2 + CH = C4H2 + H 5.00E+13 0.0 0.0 ! Estimated - C3H2 + CH2 = n-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated - C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0.0 ! Estimated - C3H2 + HCCO = n-C4H3 + CO 1.00E+13 0.0 0.0 ! Estimated -! - C3H3 + H (+M) = AC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated - LOW/ 1.4E+31 -5.00 -6000.0/ - TROE / 0.5 2000. 10.0 10000.0/ - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C3H3 + H (+M) = PC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated - LOW/ 1.4E+31 -5.00 -6000.0/ - TROE / 0.5 2000. 10.0 10000.0/ - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C3H3 + O = CH2O + C2H 2.00E+13 0.0 0.0 ! Miller-Bowman - C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0.0 ! Miller-Bowman -!C3H3 + OH = C2H3 + HCO 4.00E+13 0.0 0.0 ! Estimated - C3H3 + O2 = CH2CO + HCO 3.00E+10 0.0 2878.0 ! Gutman -!C3H3 + HO2 = AC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated - C3H3 + HO2 = PC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated - C3H3 + HCO = AC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated - C3H3 + HCO = PC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated - C3H3 + CH = i-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated - C3H3 + CH2 = C4H4 + H 2.00E+13 0.0 0.0 ! Estimated - i-C4H5 + H = C3H3 + CH3 2.00E+13 0.0 2000.0 ! Estimated - C3H3 + CH3 (+M) = C4H612 (+M) 1.50E+13 0.0 0.0 ! kinf assumed, falloff:C2H3+CH3 600 cm-1 - LOW /2.60E+58 -11.94 9770.0/ - TROE /0.175 1340.6 60000.0 9769.8/ - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ -!C3H3 + C3H3 =>A1 1.00E+11 0.0 0.0 ! 20 Torr, Estimated -!C3H3 + C3H3 =>A1 1.00E+12 0.0 0.0 ! 90 Torr, Estimated - C3H3 + C3H3 =>A1 2.00E+12 0.0 0.0 ! 760 Torr, Estimated -! - AC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 ! - AC3H4 + O = CH2CO + CH2 2.00E+07 1.8 1000.0 ! Estimated - AC3H4 + OH = C3H3 + H2O 5.30E+06 2.0 2000.0 ! Refit to Liu et al. - AC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated -! - PC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 ! = C2H6 + H - PC3H4 + OH = C3H3 + H2O 3.54E+06 2.12 870.0 ! = C2H6 + OH - PC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated -! -! Reactions of C4H and C4H2 -! - C4H + H (+M) = C4H2 (+M) 1.000E+17 -1.000 0.00 - LOW / 3.750E+33 -4.800 1900.00/ - TROE/ 0.6464 132.00 1315.00 5566.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ - C4H + C2H2 = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H - C4H + O = C2H + C2O 5.00E+13 0.0 0.0 ! = C2H + O - C4H + O2 = HCCO + C2O 5.00E+13 0.0 1500.0 ! = C2H + O2 - C4H + H2 = H + C4H2 4.90E+05 2.5 560.0 ! = C2H + H2 -! -!C4H2 + H = n-C4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM -!C4H2 + H = n-C4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM - C4H2 + H = n-C4H3 1.10E+42 -8.72 15300.0 ! 760 Torr RRKM -! -!C4H2 + H = i-C4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM -!C4H2 + H = i-C4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM - C4H2 + H = i-C4H3 1.10E+30 -4.92 10800.0 ! 760 Torr RRKM -! - C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720.0 ! Wellman - C4H2 + OH = H2C4O + H 6.60E+12 0.0 -410.0 ! Perry - C4H2 + OH = C4H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH - C4H2 + CH = C5H2 + H 5.00E+13 0.0 0.0 ! Estimated - C4H2 + CH2 = C5H3 + H 1.30E+13 0.0 6620.0 ! = C2H2 + CH2 - C4H2 + CH2* = C5H3 + H 2.00E+13 0.0 0.0 ! Miller-Melius -! - C4H2 + C2H = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H -!C4H2 + C2H = C6H2 + H 3.00E+13 0.0 0.0 ! = C2H2 + C2H -! -!C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM -!C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM - C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM -! - H2C4O + H = C2H2 + HCCO 5.00E+13 0.0 3000.0 ! Miller-Melius - H2C4O + OH = CH2CO + HCCO 1.00E+07 2.0 2000.0 ! Miller-Melius - H2C4O + O = CH2CO + C2O 2.00E+07 1.9 200.0 ! Estimated -! -! Reactions of C4H3 and C4H4 -! -!n-C4H3 = i-C4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM -!n-C4H3 = i-C4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM - n-C4H3 = i-C4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM -! -!n-C4H3 + H = i-C4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM -!n-C4H3 + H = i-C4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM - n-C4H3 + H = i-C4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM -! -!n-C4H3 + H = C2H2 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM -!n-C4H3 + H = C2H2 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM - n-C4H3 + H = C2H2 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM -! -!i-C4H3 + H = C2H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM -!i-C4H3 + H = C2H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM - i-C4H3 + H = C2H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM -! -!n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM -!n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM - n-C4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM -! -!i-C4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM -!i-C4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM - i-C4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM -! - n-C4H3 + H = C4H2 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H - i-C4H3 + H = C4H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H - n-C4H3 + OH = C4H2 + H2O 2.50E+12 0.00 0.0 - i-C4H3 + OH = C4H2 + H2O 5.00E+12 0.00 0.0 - i-C4H3 + O2 = HCCO + CH2CO 7.86E+16 -1.80 0.0 ! Gutman -! -!n-C4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM -!n-C4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM -!n-C4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM - n-C4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 760 Torr RRKM -!n-C4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM -! -!n-C4H3 + C2H2 = n-C6H5 1.50E+33 -7.29 13300. ! 10 Torr RRKM -!n-C4H3 + C2H2 = n-C6H5 6.00E+33 -7.37 13700. ! 20 Torr RRKM -!n-C4H3 + C2H2 = n-C6H5 4.10E+33 -7.12 13700. ! 90 Torr RRKM - n-C4H3 + C2H2 = n-C6H5 2.70E+36 -7.62 16200. ! 760 Torr RRKM -!n-C4H3 + C2H2 = n-C6H5 3.80E+21 -3.17 6400. ! 7600 Torr RRKM -! -!n-C4H3 + C2H2 = A1- 1.40E+67 -17.42 23000. ! 10 Torr RRKM -!n-C4H3 + C2H2 = A1- 2.30E+68 -17.65 24400. ! 20 Torr RRKM -!n-C4H3 + C2H2 = A1- 9.80E+68 -17.58 26500. ! 90 Torr RRKM - n-C4H3 + C2H2 = A1- 9.60E+70 -17.77 31300. ! 760 Torr RRKM -!n-C4H3 + C2H2 = A1- 1.90E+63 -15.25 30600. ! 7600 Torr RRKM -! -!n-C4H3 + C2H2 = c-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM -!n-C4H3 + C2H2 = c-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM -!n-C4H3 + C2H2 = c-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM - n-C4H3 + C2H2 = c-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM -!n-C4H3 + C2H2 = c-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM -! -!C4H4 + H = n-C4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM -!C4H4 + H = n-C4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM -!C4H4 + H = n-C4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM - C4H4 + H = n-C4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM -!C4H4 + H = n-C4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM -! -!C4H4 + H = i-C4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM -!C4H4 + H = i-C4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM -!C4H4 + H = i-C4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM - C4H4 + H = i-C4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM -!C4H4 + H = i-C4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM -! - C4H4 + H = n-C4H3 + H2 6.65E+05 2.53 12240.0 ! =(C2H4+H)/2 - C4H4 + H = i-C4H3 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol, /4 -! - C4H4 + OH = n-C4H3 + H2O 3.10E+06 2.0 3430.0 ! = C4H6 + OH - C4H4 + OH = i-C4H3 + H2O 1.55E+06 2.0 430.0 ! -3kcal/mol, /2 -! - C4H4 + O = PC3H4 + CO 3.00E+13 0.0 1808.0 ! Homann&Wellman -! -!C4H4 + C2H3 = l-C6H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr -!C4H4 + C2H3 = l-C6H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr - C4H4 + C2H3 = l-C6H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr -! -! Reactions of C4H5 and 1,3-C4H6 -! -!n-C4H5 = i-C4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM -!n-C4H5 = i-C4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM -!n-C4H5 = i-C4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM - n-C4H5 = i-C4H5 1.50E+67 -16.89 59100. ! 760 Torr RRKM -!n-C4H5 = i-C4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM -! -!n-C4H5 + H = i-C4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr -!n-C4H5 + H = i-C4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr - n-C4H5 + H = i-C4H5 + H 3.10E+26 -3.35 17423. ! RRKM 760 Torr -! -!C4H6 = i-C4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr -!C4H6 = i-C4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr - C4H6 = i-C4H5 + H 5.70E+36 -6.27 112353. ! RRKM 760 Torr -! -!C4H6 = n-C4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr -!C4H6 = n-C4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr - C4H6 = n-C4H5 + H 5.30E+44 -8.62 123608. ! RRKM 760 Torr -! - n-C4H5 + H = C4H4 + H2 1.50E+13 0.00 0. - i-C4H5 + H = C4H4 + H2 3.00E+13 0.00 0. - n-C4H5 + OH = C4H4 + H2O 2.50E+12 0.00 0. - i-C4H5 + OH = C4H4 + H2O 5.00E+12 0.00 0. - n-C4H5 + O2 => C2H4 + CO + HCO 4.16E+10 0.00 2500. ! Gutman - i-C4H5 + O2 = CH2CO + C2H3O 7.86E+16 -1.80 0. ! =i-C4H3+O2 -! -!n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 10 Torr RRKM -!n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 20 Torr RRKM -!n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 90 Torr RRKM - n-C4H5 + C2H2 = n-C6H7 1.10E+14 -1.27 2900. ! 760 Torr RRKM -!n-C4H5 + C2H2 = n-C6H7 5.20E+15 -1.46 4000. ! 7600 Torr RRKM -! -!n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 10 Torr RRKM -!n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 20 Torr RRKM -!n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 90 Torr RRKM - n-C4H5 + C2H2 = c-C6H7 5.00E+24 -5.46 4600. ! 760 Torr RRKM -!n-C4H5 + C2H2 = c-C6H7 7.70E+25 -5.50 5400. ! 7600 Torr RRKM -! -!n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 10 Torr RRKM -!n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 20 Torr RRKM -!n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 90 Torr RRKM - n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 760 Torr RRKM -!n-C4H5 + C2H2 = l-C6H6 + H 2.90E+04 2.24 8600. ! 7600 Torr RRKM -! -!n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM -!n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM -!n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM - n-C4H5 + C2H2 = A1 + H 1.60E+16 -1.33 5400. ! 760 Torr RRKM -!n-C4H5 + C2H2 = A1 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM -! - C4H6 + H = n-C4H5 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H - C4H6 + H = i-C4H5 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol,/2 - C4H6 + OH = n-C4H5 + H2O 6.20E+06 2.0 3430.0 ! refit to Liu et al. - C4H6 + OH = i-C4H5 + H2O 3.10E+06 2.0 430.0 ! -3kcal/mol -! -!C4H6 + C2H3 = C6H8 + H 7.40E+14 -0.66 8420.0 ! 20 Torr -!C4H6 + C2H3 = C6H8 + H 1.90E+17 -1.32 10600.0 ! 90 Torr - C4H6 + C2H3 = C6H8 + H 2.80E+21 -2.44 14720.0 ! 760 Torr -! -! Reactions of 1,2-C4H6 -! - C4H612 + H = C4H6 + H 2.00E+13 0.0 4000.0 ! Estimated - C4H612 + H = i-C4H5 + H2 1.70E+05 2.5 2490.0 ! = C3H6+H TS5 - C4H612 + H = AC3H4 + CH3 2.00E+13 0.0 2000.0 ! Estimated - C4H612 + O = CH2CO + C2H4 1.20E+08 1.65 327.0 ! C3H6+O TS5 - C4H612 + O = i-C4H5 + OH 1.80E+11 0.70 5880.0 ! C3H6+O TS5 - C4H612 + OH = i-C4H5 + H2O 3.10E+06 2.00 -298.0 ! C3H6+OH -! -! Reactions of C5H2 and C5H3 -! - C5H2 + OH => C4H2 + H + CO 2.00E+13 0.0 0.0 ! Estimated - C5H2 + CH = C6H2 + H 5.00E+13 0.0 0.0 ! Estimated - C5H2 + O2 = H2C4O + CO 1.00E+12 0.0 0.0 ! Estimated - C5H3 + OH = C5H2 + H2O 1.00E+13 0.0 0.0 ! Estimated - C5H3 + CH = C6H2 + H + H 5.00E+13 0.0 0.0 ! Estimated - C5H3 + CH2 = l-C6H4 + H 5.00E+13 0.0 0.0 ! = C3H3+CH2 - C5H3 + O2 = H2C4O + HCO 1.00E+12 0.0 0.0 ! Estimated -! -! Reactions of C6H and C6H2 -! - C6H + H (+M) = C6H2 (+M) 1.000E+17 -1.000 0.0 - LOW / 3.750E+33 -4.800 1900.00/ - TROE/ 0.6464 132.00 1315.00 5566.00 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ -!C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr -!C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr - C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 760 Torr - C6H + O = C4H + C2O 5.00E+13 0.0 0.0 ! = C2H + O - C6H + H2 = H + C6H2 4.90E+05 2.5 560.0 ! = C2H + H2 - C6H2 + O = C5H2 + CO 2.70E+13 0.0 1720.0 ! = C4H2 + O - C6H2 + OH =>C2H+C2H2+C2O 6.60E+12 0.0 -410.0 ! = C4H2 + OH - C6H2 + OH = C6H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH -! -! Reactions of C6H3 and C6H4 -! -!C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM -!C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM - C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM -! -!C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM -!C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM - C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM -! - C6H3 + H = C6H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H - C6H3 + OH = C6H2 + H2O 5.00E+12 0.00 0.0 - C6H3+O2 => CO+C3H2+HCCO 5.00E+11 0.00 0.0 ! Estimated -! -!l-C6H4 + H = n-C6H5 1.60E+44 -10.05 18400. ! 10 Torr RRKM -!l-C6H4 + H = n-C6H5 3.30E+44 -10.04 18800. ! 20 Torr RRKM -!l-C6H4 + H = n-C6H5 2.60E+43 -9.53 18100. ! 90 Torr RRKM - l-C6H4 + H = n-C6H5 5.90E+39 -8.25 15600. ! 760 Torr RRKM -!l-C6H4 + H = n-C6H5 9.50E+23 -3.54 5300. ! 7600 Torr RRKM -! -!l-C6H4 + H = A1- 4.40E+74 -19.09 25800. ! 10 Torr RRKM -!l-C6H4 + H = A1- 3.60E+77 -20.09 28100. ! 20 Torr RRKM -!l-C6H4 + H = A1- 4.70E+78 -20.10 29500. ! 90 Torr RRKM - l-C6H4 + H = A1- 1.70E+78 -19.72 31400. ! 760 Torr RRKM -!l-C6H4 + H = A1- 3.90E+69 -16.63 34100. ! 7600 Torr RRKM -! -!l-C6H4 + H = c-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM -!l-C6H4 + H = c-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM -!l-C6H4 + H = c-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM - l-C6H4 + H = c-C6H4+ H 1.40E+54 -11.70 34500. ! 760 Torr RRKM -!l-C6H4 + H = c-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM -! - l-C6H4 + H = C6H3 + H2 6.65E+06 2.53 9240.0 ! = C4H4+H - l-C6H4 + OH = C6H3 + H2O 3.10E+06 2.0 430.0 -! -!c-C6H4 + H = A1- 2.30E+79 -19.51 36800. ! 10 Torr RRKM -!c-C6H4 + H = A1- 1.20E+77 -18.77 36300. ! 20 Torr RRKM -!c-C6H4 + H = A1- 1.00E+71 -16.88 34200. ! 90 Torr RRKM - c-C6H4 + H = A1- 2.40E+60 -13.66 29500. ! 760 Torr RRKM -!c-C6H4 + H = A1- 1.50E+47 -9.74 22900. ! 7600 Torr RRKM -! -! Reactions of C6H5 and C6H6 -! -!n-C6H5 = A1- 3.70E+63 -16.49 36100. ! 10 Torr RRKM -!n-C6H5 = A1- 1.30E+62 -15.94 35800. ! 20 Torr RRKM -!n-C6H5 = A1- 1.30E+59 -14.78 35600. ! 90 Torr RRKM - n-C6H5 = A1- 5.10E+54 -13.11 35700. ! 760 Torr RRKM -!n-C6H5 = A1- 3.50E+46 -10.44 33600. ! 7600 Torr RRKM -! -!n-C6H5 = c-C6H4 + H 1.60E+65 -16.00 58400. ! 10 Torr RRKM -!n-C6H5 = c-C6H4 + H 2.70E+65 -15.93 59700. ! 20 Torr RRKM -!n-C6H5 = c-C6H4 + H 1.50E+64 -15.32 61500. ! 90 Torr RRKM - n-C6H5 = c-C6H4 + H 1.30E+59 -13.56 62000. ! 760 Torr RRKM -!n-C6H5 = c-C6H4 + H 1.10E+50 -10.69 60900. ! 7600 Torr RRKM -! -!n-C6H5 + H = i-C6H5 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM -!n-C6H5 + H = i-C6H5 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM - n-C6H5 + H = i-C6H5 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM -! -!n-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM -!n-C6H5 + H = C4H4 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM - n-C6H5 + H = C4H4 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM -! -!i-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM -!i-C6H5 + H = C4H4 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM - i-C6H5 + H = C4H4 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM -! -!n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM -!n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM - n-C6H5 + H = l-C6H6 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM -! -!i-C6H5 + H = l-C6H6 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM -!i-C6H5 + H = l-C6H6 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM - i-C6H5 + H = l-C6H6 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM -! - n-C6H5 + H = l-C6H4 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H - i-C6H5 + H = l-C6H4 + H2 3.00E+13 0.00 0.0 ! C2H3+H - n-C6H5 + OH = l-C6H4 + H2O 2.50E+12 0.00 0.0 - i-C6H5 + OH = l-C6H4 + H2O 5.00E+12 0.00 0.0 - n-C6H5 + O2 => C4H4 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2) - i-C6H5 + O2 => CH2CO+CH2CO+C2H 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2) -! -!l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 10 Torr RRKM -!l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 20 Torr RRKM -!l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 90 Torr RRKM - l-C6H6 + H = n-C6H7 1.50E+16 -1.69 1600. ! 760 Torr RRKM -!l-C6H6 + H = n-C6H7 2.20E+18 -2.01 3200. ! 7600 Torr RRKM -! -!l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 10 Torr RRKM -!l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 20 Torr RRKM -!l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 90 Torr RRKM - l-C6H6 + H = c-C6H7 4.70E+27 -6.11 3800. ! 760 Torr RRKM -!l-C6H6 + H = c-C6H7 5.10E+28 -6.10 4800. ! 7600 Torr RRKM -! -!l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 10 Torr RRKM -!l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 20 Torr RRKM -!l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 90 Torr RRKM - l-C6H6 + H = A1 + H 2.00E+18 -1.73 4500. ! 760 Torr RRKM -!l-C6H6 + H = A1 + H 3.70E+20 -2.35 6800. ! 7600 Torr RRKM -! - l-C6H6 + H = n-C6H5 + H2 6.65E+05 2.53 12240.0 ! = C2H4 + H/2 - l-C6H6 + H = i-C6H5 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol,/4 - l-C6H6 + OH = n-C6H5 + H2O 6.20E+06 2.0 3430.0 ! see notes - l-C6H6 + OH = i-C6H5 + H2O 3.10E+06 2.0 430.0 ! see notes -! -! Reactions of C6H7 and C6H8 -! -!n-C6H7 = c-C6H7 2.40E+23 -6.94 3200. ! 10 Torr RRKM -!n-C6H7 = c-C6H7 4.10E+24 -7.11 3900. ! 20 Torr RRKM -!n-C6H7 = c-C6H7 3.60E+27 -7.54 5800. ! 90 Torr RRKM - n-C6H7 = c-C6H7 1.20E+31 -7.95 8900. ! 760 Torr RRKM -!n-C6H7 = c-C6H7 9.40E+30 -7.30 10800. ! 7600 Torr RRKM -! -!n-C6H7 = A1 + H 5.90E+20 -3.98 10500. ! 10 Torr RRKM -!n-C6H7 = A1 + H 8.40E+21 -4.22 11300. ! 20 Torr RRKM -!n-C6H7 = A1 + H 8.80E+24 -4.86 13400. ! 90 Torr RRKM - n-C6H7 = A1 + H 3.20E+26 -4.99 15500. ! 760 Torr RRKM -!n-C6H7 = A1 + H 5.30E+25 -4.42 17300. ! 7600 Torr RRKM -! -!n-C6H7 + H = i-C6H7 + H 4.00E+41 -8.09 19200. ! 20 Torr -!n-C6H7 + H = i-C6H7 + H 1.60E+42 -8.18 21800. ! 90 Torr - n-C6H7 + H = i-C6H7 + H 2.40E+49 -10.72 15100. ! 760 Torr -! -!i-C6H7 + H = C6H8 1.20E+60 -13.86 21000. ! 20 Torr -!i-C6H7 + H = C6H8 1.40E+55 -12.32 19300. ! 90 Torr - i-C6H7 + H = C6H8 1.80E+39 -7.62 11000. ! 760 Torr -! -!n-C6H7 + H = C6H8 8.70E+69 -17.01 24000. ! 20 Torr -!n-C6H7 + H = C6H8 6.70E+65 -15.64 23200. ! 90 Torr - n-C6H7 + H = C6H8 5.60E+48 -10.54 14700. ! 760 Torr -! - n-C6H7 + H = l-C6H6 + H2 1.50E+13 0.00 0. - i-C6H7 + H = l-C6H6 + H2 3.00E+13 0.00 0. - n-C6H7 + OH = l-C6H6 + H2O 2.50E+12 0.00 0. - i-C6H7 + OH = l-C6H6 + H2O 5.00E+12 0.00 0. - n-C6H7 + O2 => C4H6 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2) - i-C6H7 + O2 => CH2CO+CH2CO+C2H3 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2) -! - C6H8 + H = n-C6H7 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H - C6H8 + H = i-C6H7 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol, /2 - C6H8 + OH = n-C6H7 + H2O 6.20E+06 2.0 3430.0 ! see notes - C6H8 + OH = i-C6H7 + H2O 3.10E+06 2.0 430.0 ! see notes -! -! Reactions of benzene and phenyl -! -!A1 + H = c-C6H7 3.20E+51 -12.57 13500. ! 20 Torr RRKM -!A1 + H = c-C6H7 1.70E+52 -12.54 15000. ! 90 Torr RRKM - A1 + H = c-C6H7 1.40E+51 -11.90 16100. ! 760 Torr RRKM -! - A1 + H = A1- + H2 2.50E+14 0.0 16000. ! Kiefer - A1 + OH = A1- + H2O 1.60E+08 1.42 1450. ! CEC -! - A1- + H (+M) = A1 (+M) 1.00E+14 0.00 0. ! RRKM - LOW/ 6.6E+75 -16.30 7000. / - TROE / 1.0 0.1 584.9 6113. / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! -! Formation and reactions of A1C2H -! -!n-C4H3 + C4H2 = A1C2H- 1.40E+67 -17.42 23000. ! 10 Torr =(C2H2 + n-C4H3) -!n-C4H3 + C4H2 = A1C2H- 2.30E+68 -17.65 24400. ! 20 Torr -!n-C4H3 + C4H2 = A1C2H- 9.80E+68 -17.58 26500. ! 90 Torr - n-C4H3 + C4H2 = A1C2H- 9.60E+70 -17.77 31300. ! 760 Torr -!n-C4H3 + C4H2 = A1C2H- 1.90E+63 -15.25 30600. ! 7600 Torr -! - A1 + C2H = A1C2H + H 5.00E+13 0.0 0. ! Estimated -! -!A1- + C2H2 = n-A1C2H2 4.00E+39 -8.94 12000. ! 10 Torr RRKM -!A1- + C2H2 = n-A1C2H2 7.70E+40 -9.19 13400. ! 20 Torr RRKM -!A1- + C2H2 = n-A1C2H2 9.90E+41 -9.26 15700. ! 90 Torr RRKM - A1- + C2H2 = n-A1C2H2 7.00E+38 -8.02 16400. ! 760 Torr RRKM -!A1- + C2H2 = n-A1C2H2 7.90E+29 -5.15 13700. ! 7600 Torr RRKM -! -!A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200. ! 10 Torr RRKM -!A1- + C2H2 = A1C2H + H 7.50E+26 -3.96 17100. ! 20 Torr RRKM -!A1- + C2H2 = A1C2H + H 9.90E+30 -5.07 21100. ! 90 Torr RRKM - A1- + C2H2 = A1C2H + H 3.30E+33 -5.70 25500. ! 760 Torr RRKM -!A1- + C2H2 = A1C2H + H 2.50E+29 -4.43 26400. ! 7600 Torr RRKM -! -!A1C2H + H = n-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM -!A1C2H + H = n-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM -!A1C2H + H = n-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM - A1C2H + H = n-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM -!A1C2H + H = n-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM -! -!A1C2H + H = i-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM -!A1C2H + H = i-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM -!A1C2H + H = i-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM - A1C2H + H = i-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM -!A1C2H + H = i-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM -! - A1C2H + H = A1C2H* + H2 2.50E+14 0.0 16000. ! =A1+H - A1C2H + H = A1C2H- + H2 2.50E+14 0.0 16000. ! =A1+H - A1C2H + OH = A1C2H* + H2O 1.60E+08 1.42 1450.0 ! =A1+OH - A1C2H + OH = A1C2H- + H2O 1.60E+08 1.42 1450.0 ! =A1+OH -! - A1C2H- + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H - LOW/ 6.6E+75 -16.30 7000. / - TROE / 1.0 0.1 584.9 6113. / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! - A1C2H* + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H - LOW/ 6.6E+75 -16.30 7000. / - TROE / 1.0 0.1 584.9 6113. / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! -! Formation and reactions of phenylvinyl and styrene -! - A1 + C2H3 = A1C2H3 + H 7.90E+11 0.0 6400. ! Stein - A1- + C2H4 = A1C2H3 + H 2.51E+12 0.0 6190. ! Stein -! -!A1- + C2H3 = A1C2H3 1.90E+48 -10.52 17489. ! RRKM 20 Torr -!A1- + C2H3 = A1C2H3 3.90E+38 -7.63 12868. ! RRKM 90 Torr - A1- + C2H3 = A1C2H3 1.20E+27 -4.22 7235. ! RRKM 760 Torr -! -!A1- + C2H3 = i-A1C2H2 + H 1.80E+31 -4.63 31652. ! RRKM 20 Torr -!A1- + C2H3 = i-A1C2H2 + H 5.80E+18 -1.00 26852. ! RRKM 90 Torr - A1- + C2H3 = i-A1C2H2 + H 8.50E-02 4.71 18424. ! RRKM 760 Torr -! -!A1- + C2H3 = n-A1C2H2 + H 1.50E+32 -4.91 35504. ! RRKM 20 Torr -!A1- + C2H3 = n-A1C2H2 + H 5.10E+20 -1.56 31412. ! RRKM 90 Torr - A1- + C2H3 = n-A1C2H2 + H 9.40E+00 4.14 23234. ! RRKM 760 Torr -! -!A1C2H3 = i-A1C2H2 + H 1.20E+46 -9.07 118323. ! RRKM 20 Torr -!A1C2H3 = i-A1C2H2 + H 3.80E+37 -6.55 114204. ! RRKM 90 Torr - A1C2H3 = i-A1C2H2 + H 5.30E+27 -3.63 109332. ! RRKM 760 Torr -! -!A1C2H3 = n-A1C2H2 + H 1.90E+54 -11.39 130224. ! RRKM 20 Torr -!A1C2H3 = n-A1C2H2 + H 1.30E+44 -8.36 125385. ! RRKM 90 Torr - A1C2H3 = n-A1C2H2 + H 1.10E+32 -4.77 119483. ! RRKM 760 Torr -! - A1C2H3 + H = A1C2H3*+ H2 2.50E+14 0.0 16000. - A1C2H3 + OH = A1C2H3* + H2O 1.60E+08 1.42 1450. - A1C2H3* + H (+M) = A1C2H3 (+M) 1.00E+14 0.00 0. ! = A1-+H - LOW/ 6.6E+75 -16.30 7000. / - TROE / 1.0 0.1 584.9 6113. / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! - A1C2H3 + H = n-A1C2H2 + H2 6.65E+06 2.53 12240.0 - A1C2H3 + H = i-A1C2H2 + H2 3.33E+05 2.53 9240.0 - A1C2H3 + OH = n-A1C2H2 + H2O 3.10E+06 2.0 3430.0 - A1C2H3 + OH = i-A1C2H2 + H2O 1.55E+06 2.0 430.0 -! - n-A1C2H2 + H = A1C2H + H2 1.50E+13 0.0 0. - i-A1C2H2 + H = A1C2H + H2 3.00E+13 0.0 0. -! -!n-A1C2H2 + H = i-A1C2H2 + H 2.30E+37 -6.00 35164. ! RRKM 20 Torr -!n-A1C2H2 + H = i-A1C2H2 + H 1.20E+25 -2.42 30530. ! RRKM 90 Torr - n-A1C2H2 + H = i-A1C2H2 + H 9.90E+04 3.37 22040. ! RRKM 760 Torr -! - n-A1C2H2 + OH = A1C2H + H2O 2.50E+12 0.0 0. - i-A1C2H2 + OH = A1C2H + H2O 5.00E+12 0.0 0. -! -! Formation and reactions of A2 -! -!A1C2H* + C2H2 = A2-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM -!A1C2H* + C2H2 = A2-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM -!A1C2H* + C2H2 = A2-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM - A1C2H* + C2H2 = A2-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM -!A1C2H* + C2H2 = A2-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM -! -!A1C2H* + C2H2 = A1C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM -!A1C2H* + C2H2 = A1C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM -!A1C2H* + C2H2 = A1C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM - A1C2H* + C2H2 = A1C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM -!A1C2H* + C2H2 = A1C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM -! -!A1C2H* + C2H2= naphthyne + H 7.90E+57 -12.78 43200. ! 10 Torr RRKM -!A1C2H* + C2H2= naphthyne + H 2.30E+58 -12.87 44600. ! 20 Torr RRKM -!A1C2H* + C2H2= naphthyne + H 5.20E+64 -14.54 52200. ! 90 Torr RRKM - A1C2H* + C2H2= naphthyne + H 5.70E+64 -14.41 57000. ! 760 Torr RRKM -!A1C2H* + C2H2= naphthyne + H 4.40E+56 -12.00 57100. ! 7600 Torr RRKM -! -!A1C2H)2 + H = A2-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM -!A1C2H)2 + H = A2-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM -!A1C2H)2 + H = A2-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM - A1C2H)2 + H = A2-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM -!A1C2H)2 + H = A2-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM -! -!A1C2H)2 + H = naphthyne + H 2.00E+69 -15.48 48400. ! 10 Torr RRKM -!A1C2H)2 + H = naphthyne + H 3.90E+74 -16.91 53700. ! 20 Torr RRKM -!A1C2H)2 + H = naphthyne + H 2.70E+76 -17.32 58200. ! 90 Torr RRKM - A1C2H)2 + H = naphthyne + H 1.90E+73 -16.30 60900. ! 760 Torr RRKM -!A1C2H)2 + H = naphthyne + H 9.60E+62 -13.29 59500. ! 7600 Torr RRKM -! -!naphthyne + H = A2-1 3.70E+67 -17.51 38000. ! 10 Torr RRKM -!naphthyne + H = A2-1 3.30E+65 -16.79 37400. ! 20 Torr RRKM -!naphthyne + H = A2-1 5.90E+61 -15.42 36500. ! 90 Torr RRKM - naphthyne + H = A2-1 4.90E+52 -12.43 33000. ! 760 Torr RRKM -!naphthyne + H = A2-1 2.00E+43 -9.35 30700. ! 7600 Torr RRKM -! - A1C2H + C2H = A1C2H)2 + H 5.00E+13 0.0 0. ! Estimated -! -!A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 10 Torr (n-C4H5+C2H2, +1.2 kcal/mol) -!A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 20 Torr -!A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 90 Torr - A1C2H3*+ C2H2 = A2 + H 1.60E+16 -1.33 6600. ! 760 Torr -!A1C2H3*+ C2H2 = A2 + H 1.60E+18 -1.88 8600. ! 7600 Torr -! -!n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 10 Torr (n-C4H5 + C2H2) -!n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 20 Torr -!n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 90 Torr - n-A1C2H2 + C2H2 = A2 + H 1.60E+16 -1.33 5400. ! 760 Torr -!n-A1C2H2 + C2H2 = A2 + H 1.60E+18 -1.88 7400. ! 7600 Torr -! - A2 + H = A2-1 + H2 2.50E+14 0.0 16000. - A2 + H = A2-2 + H2 2.50E+14 0.0 16000. - A2 + OH = A2-1 + H2O 1.60E+08 1.42 1450.0 - A2 + OH = A2-2 + H2O 1.60E+08 1.42 1450.0 -! - A2-1 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM - LOW / 3.80E+127 -31.434 18676.0 / - TROE / 0.200 122.8 478.4 5411.9 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - A2-2 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM - LOW / 9.50E+129 -32.132 18782.0 / - TROE / 0.870 492.7 117.9 5652.0 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -!A2-1 + H = A2-2 + H 8.80E+58 -11.68 60974.0 ! 20 Torr RRKM -!A2-1 + H = A2-2 + H 6.50E+45 -7.90 55488.0 ! 90 Torr RRKM - A2-1 + H = A2-2 + H 2.40E+24 -1.81 45281.0 ! 760 Torr RRKM -! -! Formation and reactions of A2C2H -! -! A2C2HA 1-ethynylnaphthalene -! A2C2HB 2-ethynylnaphthalene -! - A2 + C2H = A2C2HA + H 5.00E+13 0.0 0. ! Estimated - A2 + C2H = A2C2HB + H 5.00E+13 0.0 0. ! Estimated -! -!A2-1 + C2H2 = A2C2H2 3.80E+37 -8.23 12600. ! 10 Torr RRKM -!A2-1 + C2H2 = A2C2H2 4.50E+39 -8.71 14300. ! 20 Torr RRKM -!A2-1 + C2H2 = A2C2H2 3.40E+43 -9.56 18200. ! 90 Torr RRKM - A2-1 + C2H2 = A2C2H2 1.70E+43 -9.12 21100. ! 760 Torr RRKM -!A2-1 + C2H2 = A2C2H2 2.00E+28 -4.59 14400. ! 7600 Torr RRKM -! -!A2-1 + C2H2 = A2C2HA + H 1.20E+21 -2.35 16300. ! 10 Torr RRKM -!A2-1 + C2H2 = A2C2HA + H 1.40E+22 -2.64 17400. ! 20 Torr RRKM -!A2-1 + C2H2 = A2C2HA + H 9.10E+24 -3.39 20400. ! 90 Torr RRKM - A2-1 + C2H2 = A2C2HA + H 1.30E+24 -3.06 22600. ! 760 Torr RRKM -!A2-1 + C2H2 = A2C2HA + H 1.60E+14 -0.19 20000. ! 7600 Torr RRKM -! -!A2C2HA + H = A2C2H2 1.80E+48 -11.17 14200. ! 10 Torr RRKM -!A2C2HA + H = A2C2H2 1.90E+50 -11.63 16200. ! 20 Torr RRKM -!A2C2HA + H = A2C2H2 3.30E+51 -11.72 18900. ! 90 Torr RRKM - A2C2HA + H = A2C2H2 5.90E+46 -10.03 19100. ! 760 Torr RRKM -!A2C2HA + H = A2C2H2 1.70E+30 -5.07 11200. ! 7600 Torr RRKM -! - A2C2H2 + H = A2C2HA + H2 1.50E+13 0.0 0. ! Estimated - A2C2H2 + OH = A2C2HA + H2O 2.50E+12 0.0 0. ! Estimated -! - A2C2HA + H = A2C2HA* + H2 2.50E+14 0.0 16000. - A2C2HB + H = A2C2HB* + H2 2.50E+14 0.0 16000. - A2C2HA + OH = A2C2HA* + H2O 1.60E+08 1.42 1450. - A2C2HB + OH = A2C2HB* + H2O 1.60E+08 1.42 1450. -! - A2C2HB* + H (+M) = A2C2HB (+M) 1.00E+14 0.0 0.0 - LOW / 3.80E+127 -31.434 18676.0 / - TROE / 0.200 122.8 478.4 5411.9 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - A2C2HA* + H (+M) = A2C2HA (+M) 1.00E+14 0.0 0.0 - LOW / 9.50E+129 -32.132 18782.0 / - TROE / 0.870 492.7 117.9 5652.0 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! -! Formation and reactions of A3 -! -!A2C2HB* + C2H2 = A3-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM -!A2C2HB* + C2H2 = A3-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM -!A2C2HB* + C2H2 = A3-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM - A2C2HB* + C2H2 = A3-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM -!A2C2HB* + C2H2 = A3-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM -! -!A2C2HB* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM -!A2C2HB* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM -!A2C2HB* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM - A2C2HB* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM -!A2C2HB* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM -! -!A2C2H)2 + H = A3-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM -!A2C2H)2 + H = A3-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM -!A2C2H)2 + H = A3-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM - A2C2H)2 + H = A3-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM -!A2C2H)2 + H = A3-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM -! -!A2C2HA* + C2H2 = A3-4 7.50E+74 -18.83 34200. ! 10 Torr RRKM -!A2C2HA* + C2H2 = A3-4 5.20E+72 -18.11 33900. ! 20 Torr RRKM -!A2C2HA* + C2H2 = A3-4 2.00E+72 -17.74 36600. ! 90 Torr RRKM - A2C2HA* + C2H2 = A3-4 1.10E+62 -14.56 33100. ! 760 Torr RRKM -!A2C2HA* + C2H2 = A3-4 5.10E+48 -10.53 28000. ! 7600 Torr RRKM -! -!A2C2HA* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM -!A2C2HA* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM -!A2C2HA* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM - A2C2HA* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM -!A2C2HA* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM -! -!A2C2H)2 + H = A3-4 9.50E+84 -21.09 37600. ! 10 Torr RRKM -!A2C2H)2 + H = A3-4 2.00E+82 -20.23 36900. ! 20 Torr RRKM -!A2C2H)2 + H = A3-4 2.00E+75 -18.06 34500. ! 90 Torr RRKM - A2C2H)2 + H = A3-4 6.90E+63 -14.57 29900. ! 760 Torr RRKM -!A2C2H)2 + H = A3-4 1.50E+51 -10.77 25500. ! 7600 Torr RRKM -! - A2C2HA + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated - A2C2HB + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated -! - A3 + H = A3-1 + H2 2.50E+14 0.0 16000. - A3 + H = A3-4 + H2 2.50E+14 0.0 16000. - A3 + OH = A3-1 + H2O 1.60E+08 1.42 1450. - A3 + OH = A3-4 + H2O 1.60E+08 1.42 1450. -! - A3-1 + H (+M) = A3 (+M) 1.00E+14 0.0 0. - LOW / 4.0E+148 -37.505 20551.0 / - TROE / 1.000 536.3 144.9 5632.8 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - A3-4 + H (+M) = A3 (+M) 1.00E+14 0.0 0.0 - LOW /2.1E+139 -34.803 18378.0 / - TROE / 0.001 171.4 171.4 4992.8 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -!A3-1 + H = A3-4 + H 1.70E+72 -15.215 77175.0 ! 20 Torr -!A3-1 + H = A3-4 + H 9.30E+58 -11.447 71113.0 ! 90 Torr - A3-1 + H = A3-4 + H 3.80E+40 -6.309 61782.0 ! 760 Torr -! -! Formation and reactions of A4 -! - A3 + C2H = A3C2H + H 5.00E+13 0.00 0. ! Estimated -! -!A3-4 + C2H2 = A3C2H2 8.10E+44 -10.38 20600. ! 10 Torr RRKM -!A3-4 + C2H2 = A3C2H2 6.70E+45 -10.55 21200. ! 20 Torr RRKM -!A3-4 + C2H2 = A3C2H2 6.50E+53 -12.59 26900. ! 90 Torr RRKM - A3-4 + C2H2 = A3C2H2 8.00E+61 -14.50 34800. ! 760 Torr RRKM -!A3-4 + C2H2 = A3C2H2 5.60E+50 -10.96 31300. ! 7600 Torr RRKM -! -!A3-4 + C2H2 = A3C2H + H 3.80E+17 -1.12 22300. ! 10 Torr RRKM -!A3-4 + C2H2 = A3C2H + H 8.00E+17 -1.21 22600. ! 20 Torr RRKM -!A3-4 + C2H2 = A3C2H + H 3.40E+12 0.34 19700. ! 90 Torr RRKM - A3-4 + C2H2 = A3C2H + H 1.20E+26 -3.44 30200. ! 760 Torr RRKM -!A3-4 + C2H2 = A3C2H + H 7.30E+26 -3.52 35100. ! 7600 Torr RRKM -! -!A3-4 + C2H2 = A4 + H 3.60E+22 -2.91 13600. ! 10 Torr RRKM -!A3-4 + C2H2 = A4 + H 4.00E+23 -3.20 14400. ! 20 Torr RRKM -!A3-4 + C2H2 = A4 + H 8.90E+24 -3.56 15900. ! 90 Torr RRKM - A3-4 + C2H2 = A4 + H 3.30E+24 -3.36 17800. ! 760 Torr RRKM -!A3-4 + C2H2 = A4 + H 5.70E+25 -3.60 22700. ! 7600 Torr RRKM -! -!A3C2H + H = A3C2H2 4.90E+37 -8.29 8400. ! 10 Torr RRKM -!A3C2H + H = A3C2H2 5.20E+47 -11.05 14700. ! 20 Torr RRKM -!A3C2H + H = A3C2H2 1.40E+56 -13.21 21000. ! 90 Torr RRKM - A3C2H + H = A3C2H2 1.90E+64 -15.12 29300. ! 760 Torr RRKM -!A3C2H + H = A3C2H2 4.50E+51 -11.16 24900. ! 7600 Torr RRKM -! -!A3C2H + H = A4 + H 6.50E+25 -3.79 8700. ! 10 Torr RRKM -!A3C2H + H = A4 + H 6.80E+26 -4.07 9500. ! 20 Torr RRKM -!A3C2H + H = A4 + H 4.20E+27 -4.25 10900. ! 90 Torr RRKM - A3C2H + H = A4 + H 9.00E+38 -7.39 20700. ! 760 Torr RRKM -!A3C2H + H = A4 + H 5.20E+27 -4.08 17700. ! 7600 Torr RRKM -! -!A3C2H2 = A4 + H 7.90E+46 -11.42 26400. ! 10 Torr RRKM -!A3C2H2 = A4 + H 7.30E+48 -11.86 28100. ! 20 Torr RRKM -!A3C2H2 = A4 + H 6.30E+59 -14.70 36900. ! 90 Torr RRKM - A3C2H2 = A4 + H 2.00E+63 -15.28 43200. ! 760 Torr RRKM -!A3C2H2 = A4 + H 2.50E+33 -6.48 26800. ! 7600 Torr RRKM -! - A4 + H = A4- + H2 2.50E+14 0.0 16000. - A4 + OH = A4- + H2O 1.60E+08 1.42 1450. - A4- + H = A4 1.00E+14 0.0 0. -! -! Formation and reactions of biphenyl -! -!A1 + A1- = P2 + H 5.60E+12 -0.074 7550.0 ! 20 Torr RRKM -!A1 + A1- = P2 + H 1.50E+14 -0.45 8915.0 ! 90 Torr RRKM - A1 + A1- = P2 + H 1.10E+23 -2.92 15890.0 ! 760 Torr RRKM -! -!A1 + A1- = P2-H 8.10E+36 -8.62 9125.0 ! 20 Torr RRKM -!A1 + A1- = P2-H 2.20E+36 -8.21 9920.0 ! 90 Torr RRKM - A1 + A1- = P2-H 3.70E+32 -6.74 9870.0 ! 760 Torr RRKM -! -!P2-H = P2 + H 6.10E+42 -10.09 27460.0 ! 20 Torr RRKM -!P2 + H = P2-H 2.40E+40 -9.06 11570.0 ! 90 Torr RRKM - P2-H = P2 + H 3.80E+37 -7.96 27880.0 ! 760 Torr RRKM -! -!A1- + A1- = P2 3.80E+31 -5.75 7950.0 ! 20 Torr RRKM -!A1- + A1- = P2 6.10E+25 -4.00 5590.0 ! 90 Torr RRKM - A1- + A1- = P2 2.00E+19 -2.05 2900.0 ! 760 Torr RRKM -! -!A1- + A1- = P2- + H 7.00E+23 -2.33 38540.0 ! 20 Torr RRKM -!A1- + A1- = P2- + H 8.60E+13 0.50 34820.0 ! 90 Torr RRKM - A1- + A1- = P2- + H 2.30E-01 4.62 28950.0 ! 760 Torr RRKM -! -!P2 = P2- + H 9.00E+37 -6.63 119580.0 ! 20 Torr RRKM -!P2 = P2- + H 8.10E+31 -4.79 117120.0 ! 90 Torr RRKM - P2 = P2- + H 1.10E+25 -2.72 114270.0 ! 760 Torr RRKM -! - P2 + H = P2- + H2 2.50E+14 0.0 16000. - P2 + OH = P2- + H2O 1.60E+08 1.42 1450. -! - P2- + C2H2 = A3 + H 4.60E+06 1.97 7300.0 ! A3-+C2H2, kinf -! -! Benzene oxidation -! - A1 + O = C6H5O + H 2.20E+13 0.0 4530.0 ! CEC - A1 + OH = C6H5OH + H 1.30E+13 0.0 10600.0 ! CEC - A1- + O2 = C6H5O + O 2.10E+12 0.0 7470.0 ! LIN -!A1- + O2 = C6H5O + O 2.70E+12 0.35 5970.0 ! Sum of two channels, Just -! - C6H5O = CO + C5H5 2.50E+11 0.0 43900.0 ! LIN - C6H5O + H = CO + C5H6 3.00E+13 0.0 0.0 ! Est. - C6H5O + O = HCO + 2C2H2 + CO 3.00E+13 0.0 0.0 ! Est. - C6H5O + H (+M) = C6H5OH (+M) 2.5E+14 0.0 0.0 - LOW / 1.00E+94 -21.84 13880.0 / - TROE / 0.043 304.2 60000. 5896.4 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! - C6H5OH + H = C6H5O + H2 1.15E+14 0.0 12400.0 ! LIN - C6H5OH + O = C6H5O + OH 2.80E+13 0.0 7352.0 ! Brezinski - C6H5OH + OH = C6H5O + H2O 6.00E+12 0.0 0.0 ! LIN -! - C5H5 + H (+M) = C5H6 (+M) 1.00E+14 0.0 0.0 ! RRKM - LOW / 4.4E+80 -18.28 12994.0 / - TROE / 0.068 400.7 4135.8 5501.9 / - H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ -! - C5H5 + O = n-C4H5 + CO 1.00E+14 0.0 0.0 ! Brezinsky - C5H5 + OH = C5H4OH + H 5.00E+12 0.0 0.0 ! Est. - C5H5 + HO2 = C5H5O + OH 3.00E+13 0.0 0.0 ! Brezinsky -! - C5H6 + H = C5H5 + H2 2.20E+08 1.77 3000.0 ! Brezinsky - C5H6 + O = C5H5 + OH 1.80E+13 0.0 3080.0 ! Brezinsky - C5H6 + OH = C5H5 + H2O 3.43E+09 1.18 -447.0 ! Brezinsky -! - C5H5O = n-C4H5 + CO 2.50E+11 0.0 43900.0 ! Brezinsky - C5H5O + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. - C5H5O + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. -! - C5H4OH = C5H4O + H 2.10E+13 0.0 48000.0 ! Brezinsky - C5H4OH + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. - C5H4OH + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. -! - C5H4O = CO + C2H2 + C2H2 1.00E+15 0.0 78000.0 ! Brezinsky - C5H4O + O = CO2 + 2C2H2 3.00E+13 0.0 0.0 ! Est -! -! Higher PAH oxidation by OH -! - A1C2H + OH => A1- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH - A1C2H)2 + OH => A1C2H- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH - A2C2HA + OH => A2-1 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH - A2C2HB + OH => A2-2 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH - A3C2H + OH => A3-4 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH -! - A1C2H + OH => C6H5O + C2H2 1.30E+13 0.0 10600.0 ! CEC - A1C2H3 + OH => C6H5O + C2H4 1.30E+13 0.0 10600.0 ! CEC - A1C2H)2 + OH => C4H2 + C6H5O 1.30E+13 0.0 10600.0 ! CEC - A2 + OH => A1C2H + CH2CO + H 1.30E+13 0.0 10600.0 ! CEC - A2C2HA + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC - A2C2HB + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC - A3 + OH => A2C2HB + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC - A3 + OH => A2C2HA + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC - A3C2H + OH => A2C2HA + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC - A3C2H + OH => A2C2HB + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC - A4 + OH => A3-4 + CH2CO 1.30E+13 0.0 10600.0 ! CEC -! -! Higher PAH oxidation by O -! - A1C2H + O => HCCO + A1- 2.04E+07 2.0 1900.0 ! =C2H2+O - A1C2H)2 + O => HCCO + A1C2H- 2.04E+07 2.0 1900.0 ! =C2H2+O - A1C2H3 + O => A1- + CH3 + CO 1.92E+07 1.83 220.0 ! =C2H4+O - A2C2HA + O => HCCO + A2-1 2.04E+07 2.0 1900.0 ! =C2H2+O - A2C2HB + O => HCCO + A2-2 2.04E+07 2.0 1900.0 ! =C2H2+O -! - A1C2H + O => C2H + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O - A1C2H3 + O => C2H3 + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O - A1C2H)2 + O => C6H5O + C4H 2.20E+13 0.0 4530.0 ! =A1 + O - A2 + O => CH2CO + A1C2H 2.20E+13 0.0 4530.0 ! =A1 + O - A2C2HA + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O - A2C2HB + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O - A3 + O => A2C2HA + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2 - A3 + O => A2C2HB + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2 - A3C2H + O => A2C2HA + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2 - A3C2H + O => A2C2HB + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2 - A4 + O => A3-4 + HCCO 2.20E+13 0.0 4530.0 ! =A1 + O -! -! Higher PAH oxidation by O2 -! - A1C2H* + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A1C2H- + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A1C2H3* + O2 => l-C6H6 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 - n-A1C2H2 + O2 => A1- + CO + CH2O 1.00E+11 0.0 0.0 ! Estimated - A2-1 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A2-2 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A2C2HA* + O2 => A2-1 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A2C2HB* + O2 => A2-2 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A3-4 + O2 => A2C2HB + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A3-1 + O2 => A2C2HA + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 - A4- + O2 => A3-4 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 -! soot formation - A4=16C(S)+5H2 2.00E+10 0.0 0.0 ! TDK -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h8 b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h8 deleted file mode 100644 index c75da437e6..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c7h8 +++ /dev/null @@ -1,919 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIE -C6H5CH3 C7H8O C7H7 C7H7O -C7H7OH C6H5CHO C6H5CO -C12H10 C6H6 C6H5OH C6H5O C6H5 -C5H6 C5H5O C5H4OH C5H5 C5H4O C4H6 -CH2CHCHCH C4H4 H2CCCCH C4H2 C3H4 H2CCCH -C3H2 C2H4 C2H3 C2H2 CH2CO C2H -HCCO CH4 CH3O CH3 CH2O CH2 CH2(3) -CH CO2 CO H2O H2 H2O2 -HCO HO2 H OH O2 O -C6H5(L) C6H4OH C6H4 C6H2 C6H C5H3 -C5H2 CH2CHCCH2 HCCHCCH C4H H2C4O C3H6 -C3H5 C3H4P C2H6 C2H5 HCCOH C2O -CH3OH CH2OH C C2 -C6H3 C8H6 C8H8 C8H10 C10H7 C10H8 -AR N2 -END -THERMO ALL - 300.000 1000.000 5000.000 -C6H5CH3 L 6/87C 7H 8 0 0G 200.000 6000.000 1 - 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 --0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 --0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 4 -C7H8O CRESOL L 6/87C 7H 8O 1 0G 200.000 6000.000 1 - 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 --0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 --0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02 4 -C6H5CHO L 3/86C 7H 6O 1 0G 298.150 5000.000 1 - 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2 --0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3 --0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02 4 -C6H5CO therm C 7H 5O 1 0G 300.000 5000.000 1392.000 1 - 1.75116258e+01 1.62650511e-02-5.65051892e-06 8.86922680e-10-5.18657990e-14 2 - 4.67641545e+03-6.70531966e+01-1.56729686e+00 5.99817511e-02-4.29153585e-05 3 - 1.48666854e-08-1.98938453e-12 1.12873830e+04 3.55490009e+01 4 -C6H4 BurcatC 6H 4 0 0G 300.000 5000.000 1420.000 1 - 1.61320877E+01 9.41620382E-03-3.11126898E-06 4.72171941E-10-2.69719153E-14 2 - 5.66472138E+04-5.91590247E+01-3.97720368E-01 5.75565537E-02-5.66835885E-05 3 - 2.72075244E-08-5.03385170E-12 6.13213019E+04 2.60457753E+01 4 -CH2 BurcatC 1H 2 0 0G 200.000 6000.000 1 - 0.03552888E+02 0.02066788E-01-0.01914116E-05-0.11046733E-09 0.02021349E-12 2 - 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699088E-02 0.10253689E-05 3 - 0.02492550E-07-0.01981266E-10 0.04989367E+06 0.05753207E+00 4 -CH2(3) BurcatC 1H 2 0 0G 200.000 6000.000 1 - 0.25387122E+01 0.38225491E-02-0.12861304E-05 0.19800308E-09-0.11465743E-13 2 - 0.46129253E+05 0.81054648E+01 0.41793655E+01-0.22178553E-02 0.79653602E-05 3 --0.69127339E-08 0.22475318E-11 0.45750857E+05-0.76113703E-02 4 -C3H4P BurcatH 4C 3 0 0G 300.000 5000.000 1399.000 1 - 7.42833795E+00 9.44170622E-03-3.17278962E-06 4.86601152E-10-2.79868438E-14 2 - 1.88799773E+04-1.68291009E+01 1.75329557E+00 2.24124129E-02-1.45664551E-05 3 - 5.08221854E-09-7.47083130E-13 2.08950138E+04 1.37761621E+01 4 -C3H4 BurcatC 3H 4 0 0G 300.000 5000.000 1401.000 1 - 7.73985546E+00 9.20561227E-03-3.09859442E-06 4.75848854E-10-2.73966525E-14 2 - 1.93588295E+04-1.93523527E+01 8.39838965E-01 2.58649489E-02-1.86527566E-05 3 - 7.14802816E-09-1.13254013E-12 2.17003608E+04 1.75115041E+01 4 -C12H9 O-BIPHENYL84C 12.H 9. 0. 0.G 300.000 5000.000 1000.000 1 - 0.23851303E 02 0.31960227E-01-0.11076719E-04 0.16847825E-08-0.92641173E-13 2 - 0.40171297E 05-0.10270549E 03-0.31376228E 01 0.82217276E-01-0.40171444E-05 3 --0.60809782E-07 0.32074482E-10 0.48868754E 05 0.42730362E 02 0.51444448E 05 4 -BIPHENYL L12/84C 12H 10 0 0G 300.000 5000.000 1398.000 1 - 3.03543436E+01 2.79259296E-02-9.52722170E-06 1.47907724E-09-8.58879412E-14 2 - 6.80038924E+03-1.44507270E+02-9.07687754E+00 1.22663820E-01-9.48186712E-05 3 - 3.55586680E-08-5.17329758E-12 1.99164369E+04 6.58085250E+01 4 -C12H10 BurcatC 12H 10 0 0G 300.000 5000.000 1398.000 1 - 3.03543436E+01 2.79259296E-02-9.52722170E-06 1.47907724E-09-8.58879412E-14 2 - 6.80038924E+03-1.44507270E+02-9.07687754E+00 1.22663820E-01-9.48186712E-05 3 - 3.55586680E-08-5.17329758E-12 1.99164369E+04 6.58085250E+01 4 -AR Kee186AR 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 -C Kee086C 1 G 0300.00 5000.00 1000.00 1 - 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.11499333E-10 0.03310844E-14 2 - 0.08542154E+06 0.04195177E+02 0.02498584E+02 0.08085776E-03-0.02697697E-05 3 - 0.03040729E-08-0.11066518E-12 0.08545878E+06 0.04753459E+02 4 -CH4 Kee286C 1H 4 G 0300.00 5000.00 1000.00 1 - 0.01683478E+02 0.10237236E-01-0.03875128E-04 0.06785585E-08-0.04503423E-12 2 --0.10080787E+05 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 - 0.03049708E-06-0.12239307E-10-0.09825229E+05 0.13722195E+02 4 -C2 Kee286C 2 G 0300.00 5000.00 1000.00 1 - 0.04135978E+02 0.06531618E-03 0.01837099E-05-0.05295085E-09 0.04712137E-13 2 - 0.09967272E+06 0.07472923E+01 0.06996045E+02-0.07400601E-01 0.03234703E-04 3 - 0.04802535E-07-0.03295917E-10 0.09897487E+06-0.13862268E+02 4 -C2H Kee387C 2H 1 G 0300.00 5000.00 1000.00 1 - 0.04427688E+02 0.02216268E-01-0.06048952E-05 0.09882517E-09-0.07351179E-13 2 - 0.06590415E+06-0.11994418E+01 0.03050667E+02 0.06051674E-01-0.04956634E-04 3 - 0.02804159E-07-0.08193332E-11 0.06630011E+06 0.05954361E+02 4 -C2H2 Kee386C 2H 2 G 0300.00 5000.00 1000.00 1 - 0.04436770E+02 0.05376039E-01-0.01912816E-04 0.03286379E-08-0.02156709E-12 2 - 0.02566766E+06-0.02800338E+02 0.02013562E+02 0.15190446E-01-0.16163189E-04 3 - 0.09078992E-07-0.01912746E-10 0.02612444E+06 0.08805378E+02 4 -C2H4 Kee286C 2H 4 G 0300.00 5000.00 1000.00 1 - 0.03528418E+02 0.11485185E-01-0.04418385E-04 0.07844600E-08-0.05266848E-12 2 - 0.04428288E+05 0.02230389E+02-0.08614880E+01 0.02796162E+00-0.03388677E-03 3 - 0.02785152E-06-0.09737879E-10 0.05573046E+05 0.02421148E+03 4 -C2H5 Kee387C 2H 5 G 0300.00 5000.00 1000.00 1 - 0.07190480E+02 0.06484077E-01-0.06428064E-05-0.02347879E-08 0.03880877E-12 2 - 0.10674549E+05-0.14780892E+02 0.02690701E+02 0.08719133E-01 0.04419838E-04 3 - 0.09338703E-08-0.03927773E-10 0.12870404E+05 0.12138195E+02 4 -C2H6 Kee686C 2H 6 G 0300.00 4000.00 1000.00 1 - 0.04825938E+02 0.13840429E-01-0.04557258E-04 0.06724967E-08-0.03598161E-12 2 --0.12717793E+05-0.05239506E+02 0.14625388E+01 0.15494667E-01 0.05780507E-04 3 --0.12578319E-07 0.04586267E-10-0.11239176E+05 0.14432295E+02 4 -C2O Kee286C 2O 1 G 0300.00 5000.00 1000.00 1 - 0.04849809E+02 0.02947585E-01-0.10907286E-05 0.01792562E-08-0.11157585E-13 2 - 0.03282055E+06-0.06453225E+01 0.03368850E+02 0.08241803E-01-0.08765145E-04 3 - 0.05569262E-07-0.15400086E-11 0.03317081E+06 0.06713314E+02 4 -C3H2 Kee686C 3H 2 G 0300.00 5000.00 1000.00 1 - 0.06530853E+02 0.05870316E-01-0.01720776E-04 0.02127498E-08-0.08291910E-13 2 - 0.05115213E+06-0.11227278E+02 0.02691077E+02 0.14803664E-01-0.03250551E-04 3 --0.08644363E-07 0.05284877E-10 0.05219072E+06 0.08757391E+02 4 -C3H5 Kee/77C 3H 5 G 0300.00 5000.00 1000.00 1 - 0.79091978E+01 0.12115255E-01-0.41175863E-05 0.61566796E-09-0.33235733E-13 2 - 0.12354156E+05-0.19672333E+02-0.54100400E+00 0.27284101E-01-0.96365329E-06 3 --0.19129462E-07 0.98394175E-11 0.15130395E+05 0.26067337E+02 4 -C3H6 Kee186C 3H 6 G 0300.00 5000.00 1000.00 1 - 0.06732257E+02 0.14908336E-01-0.04949899E-04 0.07212022E-08-0.03766204E-12 2 --0.09235703E+04-0.13313348E+02 0.14933071E+01 0.02092517E+00 0.04486794E-04 3 --0.16689121E-07 0.07158146E-10 0.10748264E+04 0.16145340E+02 4 -C4 Kee286C 4 G 0300.00 5000.00 1000.00 1 - 0.06500180E+02 0.04228632E-01-0.01790717E-04 0.03404812E-08-0.02403978E-12 2 - 0.11434008E+06-0.11488894E+02 0.02343028E+02 0.16429811E-01-0.15279858E-04 3 - 0.07343826E-07-0.15822743E-11 0.11545384E+06 0.09826204E+02 4 -C4H Kee686C 4H 1 G 0300.00 5000.00 1000.00 1 - 0.06242882E+02 0.06193682E-01-0.02085931E-04 0.03082203E-08-0.16364826E-13 2 - 0.07568019E+06-0.07210806E+02 0.05023247E+02 0.07092375E-01-0.06073762E-07 3 --0.02275752E-07 0.08086994E-11 0.07623812E+06-0.06942594E+00 4 -C4H2 Kee686C 4H 2 G 0300.00 5000.00 1000.00 1 - 0.09031407E+02 0.06047252E-01-0.01948788E-04 0.02754863E-08-0.13856080E-13 2 - 0.05294735E+06-0.02385067E+03 0.04005191E+02 0.01981000E+00-0.09865877E-04 3 --0.06635158E-07 0.06077413E-10 0.05424065E+06 0.01845736E+02 4 -C4H4 Kee C 4H 4 G 300.000 5000.000 1404.000 1 - 1.00207062E+01 9.67390881E-03-3.23076021E-06 4.93586227E-10-2.83175163E-14 2 - 3.26359855E+04-2.84768495E+01 1.01074067E+00 3.33151781E-02-2.73656162E-05 3 - 1.17824083E-08-2.04860686E-12 3.54881795E+04 1.89625510E+01 4 -C4H6 Kee186C 4H 6 G 0300.00 5000.00 1000.00 1 - 0.08046583E+02 0.16485251E-01-0.05522227E-04 0.08123593E-08-0.04295078E-12 2 - 0.13701305E+05-0.01800457E+03 0.03197108E+02 0.02025591E+00 0.06510192E-04 3 --0.16584423E-07 0.06400282E-10 0.15715203E+05 0.09895660E+02 4 -C5H2 Kee587C 5H 2 G 0300.00 5000.00 1000.00 1 - 0.11329175E+02 0.07424056E-01-0.02628188E-04 0.04082541E-08-0.02301332E-12 2 - 0.07878706E+06-0.03617117E+03 0.03062321E+02 0.02709998E+00-0.10091697E-04 3 --0.12727451E-07 0.09167219E-10 0.08114969E+06 0.07071078E+02 4 -C5H3 Kee387C 5H 3 G 0300.00 5000.00 1000.00 1 - 0.10787622E+02 0.09539619E-01-0.03206744E-04 0.04733323E-08-0.02512135E-12 2 - 0.06392904E+06-0.03005444E+03 0.04328720E+02 0.02352480E+00-0.05856723E-04 3 --0.12154494E-07 0.07726478E-10 0.06588531E+06 0.04173258E+02 4 -C5H4O burcat C 5H 4O 1 0G 300.000 5000.000 1000.000 1 - 0.12606535e 02 0.16747067e-01-0.61097587e-05 0.99674576e-09-0.60111834e-13 2 - 0.14114657e 04-0.42604911e 02 0.23043601e 00 0.32322572e-01 0.28900908e-04 3 --0.70680613e-07 0.33407174e-10 0.55554724e 04 0.25330946e 02 4 -C5H4OH burcat C 5H 5O 1 0G 300.000 5000.000 1000.000 1 - 0.13367777e 02 0.15205911e-01-0.54592662e-05 0.88135325e-09-0.52774563e-13 2 - 0.47218184e 04-0.45920099e 02-0.12820812e 01 0.49040075e-01-0.13687402e-04 3 --0.29134476e-07 0.19006885e-10 0.88893319e 04 0.30797801e 02 4 -C5H5 mar96C 5H 5 G 0300.00 4000.00 1403.00 1 - 1.29044479e 01 1.26989021e-02-4.35726839e-06 6.78034680e-10-3.94047039e-14 2 - 2.59665811e 04-4.89414326e 01-4.48313342e 00 6.14978772e-02-5.77725922e-05 3 - 2.73308264e-08-5.08259162e-12 3.11707706e 04 4.15116727e 01 4 -C6H5O 82489C 6H 5O 1 G 0300.00 4000.00 1000.00 1 - 0.01822639e+03 0.01003985e+00-0.09915668e-05-0.05672804e-08 0.01068372e-11 2 --0.02620846e+05-0.07361391e+03 0.01107497e+02 0.03956946e+00 0.08497295e-05 3 --0.02436311e-06 0.09650660e-10 0.03159672e+05 0.01973496e+03 4 -C6H5OH 82489C 6H 6O 1 G 0300.00 4000.00 1000.00 1 - 0.01821633e+03 0.01142427e+00-0.01096684e-04-0.06427442e-08 0.01198893e-11 2 --0.02053664e+06-0.07304234e+03 0.01391456e+02 0.03931958e+00 0.01777096e-04 3 --0.02277673e-06 0.08309659e-10-0.01472181e+06 0.01917813e+03 4 -C5H6 Kee387C 5H 6 G 0300.00 5000.00 1000.00 1 - 0.09689815E+02 0.01838262E+00-0.06264884E-04 0.09393377E-08-0.05087708E-12 2 - 0.11021242E+05-0.03122908E+03-0.03196739E+02 0.04081361E+00 0.06816505E-05 3 --0.03137459E-06 0.15772230E-10 0.15290676E+05 0.03869938E+03 4 -C6H Kee686C 6H 1 G 0300.00 5000.00 1000.00 1 - 0.11587352E+02 0.07295362E-01-0.02466008E-04 0.03407045E-08-0.14981855E-13 2 - 0.10314481E+06-0.03172578E+03 0.04769848E+02 0.02457279E+00-0.07561252E-04 3 --0.14806908E-07 0.09768053E-10 0.10485231E+06 0.03241530E+02 4 -C6H2 Kee686C 6H 2 G 0300.00 5000.00 1000.00 1 - 0.12756519E+02 0.08034381E-01-0.02618215E-04 0.03725060E-08-0.01878850E-12 2 - 0.08075469E+06-0.04041262E+03 0.05751085E+02 0.02636719E+00-0.11667596E-04 3 --0.10714498E-07 0.08790297E-10 0.08262012E+06-0.04335532E+02 4 -C6H3 Kee387C 6H 3 G 0300.00 5000.00 1000.00 1 - 0.12761181E+02 0.10385573E-01-0.03479192E-04 0.05109733E-08-0.02690965E-12 2 - 0.07477706E+06-0.03891745E+03 0.05007089E+02 0.02692851E+00-0.05919865E-04 3 --0.15272335E-07 0.09408310E-10 0.07713200E+06 0.02225621E+02 4 -C6H5 Kee489C 6H 5 G 0300.00 4000.00 1000.00 1 - 0.15775887E+02 0.09651109E-01-0.09429416E-05-0.05469111E-08 0.10265216E-12 2 - 0.03302698E+06-0.06176280E+03 0.11435567E+00 0.03627324E+00 0.11582856E-05 3 --0.02196964E-06 0.08463556E-10 0.03836054E+06 0.02380117E+03 4 -C6H5(L) 82489C 6H 5 G 0300.00 4000.00 1000.00 1 - 0.01721540e+03 0.08621068e-01-0.08221340e-05-0.04752164e-08 0.08844086e-12 2 - 0.06385819e+06-0.06139128e+03 0.04854269e+02 0.03031659e+00 0.01742893e-05 3 --0.01811010e-06 0.07392511e-10 0.06798734e+06 0.05854935e+02 4 -C6H5O Kee489C 6H 5O 1 G 0300.00 4000.00 1000.00 1 - 0.01822638E+03 0.10039851E-01-0.09915668E-05-0.05672804E-08 0.10683716E-12 2 --0.02620846E+05-0.07361390E+03 0.11074965E+01 0.03956945E+00 0.08497295E-05 3 --0.02436311E-06 0.09650659E-10 0.03159672E+05 0.01973496E+03 4 -C6H5OH Kee489C 6H 6O 1 G 0300.00 4000.00 1000.00 1 - 0.01821632E+03 0.11424269E-01-0.10966843E-05-0.06427442E-08 0.11988930E-12 2 --0.02053664E+06-0.07304233E+03 0.13914556E+01 0.03931957E+00 0.01777096E-04 3 --0.02277673E-06 0.08309659E-10-0.14721809E+05 0.01917813E+03 4 -C6H6 Kee387C 6H 6 G 0300.00 5000.00 1000.00 1 - 0.12910740E+02 0.01723296E+00-0.05024210E-04 0.05893497E-08-0.01947521E-12 2 - 0.03664511E+05-0.05002699E+03-0.03138012E+02 0.04723103E+00-0.02962207E-04 3 --0.03262819E-06 0.01718691E-09 0.08890031E+05 0.03657573E+03 4 -C6H7 Kee489C 6H 7 G 0300.00 4000.00 1000.00 1 - 0.01755221E+03 0.12270795E-01-0.11857424E-05-0.06959661E-08 0.13013259E-12 2 - 0.16245813E+05-0.07166588E+03 0.04639166E+01 0.03975928E+00 0.02529095E-04 3 --0.02223792E-06 0.07557053E-10 0.02225169E+06 0.02235387E+03 4 -C10H8 Gardib8C 10H 8 G 0300.00 5000.00 1000.00 1 - 0.19726501E+02 0.28167639E-01-0.96896429E-05 0.14654855E-08-0.80134955E-13 2 - 0.85581797E+04-0.86023239E+02-0.46547480E+01 0.74611127E-01-0.53069607E-05 3 --0.54125859E-07 0.29066527E-10 0.16325324E+05 0.45005463E+02 4 -CH Kee1286C 1H 1 G 0300.00 5000.00 1000.00 1 - 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 - 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 - 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331587E+02 4 -CH2CO Kee1686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.06038817E+02 0.05804840E-01-0.01920953E-04 0.02794484E-08-0.14588676E-13 2 --0.08583402E+05-0.07657581E+02 0.02974970E+02 0.12118712E-01-0.02345045E-04 3 --0.06466685E-07 0.03905649E-10-0.07632636E+05 0.08673553E+02 4 -CH2O Kee1286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.02995606E+02 0.06681321E-01-0.02628954E-04 0.04737153E-08-0.03212517E-12 2 --0.15320369E+05 0.06912572E+02 0.16527311E+01 0.12631439E-01-0.01888168E-03 3 - 0.02050031E-06-0.08413237E-10-0.14865404E+05 0.13784820E+02 4 -CH2OH Kee0186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 - 0.06327520E+02 0.03608270E-01-0.03201547E-05-0.01938750E-08 0.03509704E-12 2 --0.04474509E+05-0.08329365E+02 0.02862628E+02 0.10015273E-01-0.05285435E-05 3 --0.05138539E-07 0.02246041E-10-0.03349678E+05 0.10397938E+02 4 -CH3 Kee1286C 1H 3 G 0300.00 5000.00 1000.00 1 - 0.02844051E+02 0.06137974E-01-0.02230345E-04 0.03785161E-08-0.02452159E-12 2 - 0.16437809E+05 0.05452697E+02 0.02430442E+02 0.11124099E-01-0.01680220E-03 3 - 0.16218288E-07-0.05864952E-10 0.16423781E+05 0.06789794E+02 4 -CH3O Kee1686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 - 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 - 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 --0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 -CH3OH Kee1686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 - 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 --0.02615791E+06 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3 --0.08793194E-07 0.02390570E-10-0.02535348E+06 0.11232631E+02 4 -CO Kee1286C 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03025078E+02 0.14426885E-02-0.05630827E-05 0.10185813E-09-0.06910951E-13 2 --0.14268350E+05 0.06108217E+02 0.03262451E+02 0.15119409E-02-0.03881755E-04 3 - 0.05581944E-07-0.02474951E-10-0.14310539E+05 0.04848897E+02 4 -CO2 Kee1286C 1O 2 G 0300.00 5000.00 1000.00 1 - 0.04453623E+02 0.03140168E-01-0.12784105E-05 0.02393996E-08-0.16690333E-13 2 --0.04896696E+06-0.09553959E+01 0.02275724E+02 0.09922072E-01-0.10409113E-04 3 - 0.06866686E-07-0.02117280E-10-0.04837314E+06 0.10188488E+02 4 -H Kee0186H 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.02547162E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.02547162E+06-0.04601176E+01 4 -H2 Kee1286H 2 G 0300.00 5000.00 1000.00 1 - 0.02991423E+02 0.07000644E-02-0.05633828E-06-0.09231578E-10 0.15827519E-14 2 --0.08350340E+04-0.13551101E+01 0.03298124E+02 0.08249441E-02-0.08143015E-05 3 --0.09475434E-09 0.04134872E-11-0.10125209E+04-0.03294094E+02 4 -H2C4O Kee0189H 2C 4O 1 G 0300.00 4000.00 1000.00 1 - 0.10268878E+02 0.04896164E-01-0.04885080E-05-0.02708566E-08 0.05107013E-12 2 - 0.02346902E+06-0.02815985E+03 0.04810971E+02 0.13139988E-01 0.09865073E-05 3 --0.06120720E-07 0.16400028E-11 0.02545803E+06 0.02113424E+02 4 -H2CCCCH Kee2489C 4H 3 G 0300.00 4000.00 1000.00 1 - 0.11314095E+02 0.05014414E-01-0.05350444E-05-0.02825309E-08 0.05403279E-12 2 - 0.05181211E+06-0.03062434E+03 0.06545799E+02 0.12424768E-01 0.05603226E-05 3 --0.05631141E-07 0.16652183E-11 0.05352502E+06-0.04264082E+02 4 -H2CCCCH2 Kee2489C 4H 4 G 0300.00 4000.00 1000.00 1 - 0.10620828E+02 0.07199370E-01-0.06806234E-05-0.04021185E-08 0.07378498E-12 2 - 0.03358797E+06-0.03193583E+03 0.03849007E+02 0.01713169E+00 0.16442703E-05 3 --0.07761590E-07 0.01947859E-10 0.03608372E+06 0.05732120E+02 4 -H2CCCH Kee2489C 3H 3 G 0300.00 4000.00 1000.00 1 - 0.08831047E+02 0.04357194E-01-0.04109066E-05-0.02368723E-08 0.04376520E-12 2 - 0.03847419E+06-0.02177919E+03 0.04754199E+02 0.11080277E-01 0.02793323E-05 3 --0.05479212E-07 0.01949629E-10 0.03988883E+06 0.05854549E+01 4 -H2O Kee0387H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.02672145E+02 0.03056293E-01-0.08730260E-05 0.12009964E-09-0.06391618E-13 2 --0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 - 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590232E+02 4 -H2O2 Kee0186H 2O 2 G 0300.00 5000.00 1000.00 1 - 0.04573167E+02 0.04336136E-01-0.14746888E-05 0.02348903E-08-0.14316536E-13 2 --0.01800696E+06 0.05011369E+01 0.03388753E+02 0.06569226E-01-0.14850125E-06 3 --0.04625805E-07 0.02471514E-10-0.01766314E+06 0.06785363E+02 4 -HCCHCCH Kee2489C 4H 3 G 0300.00 4000.00 1000.00 1 - 0.10752738E+02 0.05381153E-01-0.05549637E-05-0.03052266E-08 0.05761740E-12 2 - 0.06121419E+06-0.02973025E+03 0.04153881E+02 0.01726287E+00-0.02389374E-05 3 --0.10187000E-07 0.04340504E-10 0.06338070E+06 0.06036506E+02 4 -HCCO Kee2387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 - 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.10411318E-09 0.01965164E-12 2 - 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268282E-05 3 --0.14820945E-08 0.02250741E-11 0.01965891E+06 0.04818439E+01 4 -HCCOH Kee2387H 2C 2O 1 G 0300.00 4000.00 1000.00 1 - 0.07328324E+02 0.03336416E-01-0.03024705E-05-0.01781106E-08 0.03245168E-12 2 - 0.07598258E+05-0.14012140E+02 0.03899465E+02 0.09701075E-01-0.03119309E-05 3 --0.05537732E-07 0.02465732E-10 0.08701190E+05 0.04491874E+02 4 -HCO Kee1286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03557271E+02 0.03345572E-01-0.13350060E-05 0.02470572E-08-0.01713850E-12 2 - 0.03916324E+05 0.05552299E+02 0.02898329E+02 0.06199146E-01-0.09623084E-04 3 - 0.10898249E-07-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 -HO2 Kee0387H 1O 2 G 0300.00 5000.00 1000.00 1 - 0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841164E-13 2 --0.15797270E+03 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3 - 0.02354192E-07-0.08089024E-11 0.01762273E+04 0.09222724E+02 4 -O Kee0186O 1 G 0300.00 5000.00 1000.00 1 - 0.02542059E+02-0.02755061E-03-0.03102803E-07 0.04551067E-10-0.04368051E-14 2 - 0.02923080E+06 0.04920308E+02 0.02946428E+02-0.16381665E-02 0.02421031E-04 3 --0.16028431E-08 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 -O2 Kee1386O 2 G 0300.00 5000.00 1000.00 1 - 0.03697578E+02 0.06135197E-02-0.12588420E-06 0.01775281E-09-0.11364354E-14 2 --0.12339301E+04 0.03189165E+02 0.03212936E+02 0.11274864E-02-0.05756150E-05 3 - 0.13138773E-08-0.08768554E-11-0.10052490E+04 0.06034737E+02 4 -OH Kee1286O 1H 1 G 0300.00 5000.00 1000.00 1 - 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 - 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 - 0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01 4 -CH2CHCCH2 Kee C 4H 5 G 300.000 5000.000 1413.000 1 - 1.11854536E+01 1.06049024E-02-3.42268950E-06 5.10812979E-10-2.88272523E-14 2 - 3.24441710E+04-3.39237401E+01 1.05514961E+00 3.77996411E-02-3.15008221E-05 3 - 1.36464976E-08-2.36025391E-12 3.55501864E+04 1.91307649E+01 4 -CH2CHCHCH Kee C 4H 5 G 300.000 5000.000 1413.000 1 - 1.11854536E+01 1.06049024E-02-3.42268950E-06 5.10812979E-10-2.88272523E-14 2 - 3.86847347E+04-3.39237401E+01 1.05514961E+00 3.77996411E-02-3.15008221E-05 3 - 1.36464976E-08-2.36025391E-12 4.17907501E+04 1.91307649E+01 4 -C6H4OH MOPAC C 6H 5O 1 0G 300.000 5000.000 1404.000 1 - 1.45068436E+01 1.59404980E-02-5.37246333E-06 8.26250158E-10-4.76347968E-14 2 - 9.52783213E+03-5.58395061E+01-3.09604127E+00 6.10439698E-02-4.99110690E-05 3 - 2.08646723E-08-3.49237193E-12 1.51688735E+04 3.71626206E+01 4 -C8H8 EBG C 8H 8 0 0G 300.000 5000.000 1397.000 1 - 1.97218275E+01 2.13671373E-02-7.18301846E-06 1.10346973E-09-6.35885595E-14 2 - 8.09327433E+03-8.32435075E+01-5.59026555E+00 8.59858562E-02-7.07697538E-05 3 - 2.96387500E-08-4.96343461E-12 1.62297563E+04 5.05773921E+01 4 -C8H10 EBG C 8H 10O 0 0G 300.000 5000.000 1390.000 1 - 2.14713086E+01 2.49558342E-02-8.42478694E-06 1.29835947E-09-7.49993230E-14 2 --7.46898472E+03-9.36428065E+01-6.24730659E+00 8.99995431E-02-6.56895331E-05 3 - 2.37336850E-08-3.37085410E-12 1.97071484E+03 5.48599202E+01 4 -C7H7 T08/90C 7H 7 0 0G 200.000 6000.000 1 - 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 - 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 --0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 4 -C7H7O EBG C 7H 7O 1 0G 300.000 5000.000 1389.000 1 - 2.08644385E+01 1.85115130E-02-6.34591221E-06 9.88320326E-10-5.75152427E-14 2 --8.39231428E+03-9.15798540E+01-3.73786936E+00 7.52967730E-02-5.47150593E-05 3 - 1.89060939E-08-2.46715849E-12 2.67233477E+01 4.04727046E+01 4 -C7H7OH EBG C 7H 8O 1 0G 300.000 5000.000 1398.000 1 - 2.05745245E+01 2.05513700E-02-6.88594427E-06 1.05580886E-09-6.07715527E-14 2 --2.54145704E+04-8.69178692E+01-4.48479735E+00 8.32792049E-02-6.68674735E-05 3 - 2.70252364E-08-4.34410399E-12-1.72753716E+04 4.59408329E+01 4 -C10H7 mopac C 10H 7O 0 0G 300.000 5000.000 1431.000 1 - 1.77174588E+01 2.67239869E-02-8.72730540E-06 1.31405429E-09-7.46517931E-14 2 - 3.78635946E+04-7.55942936E+01-4.97706841E+00 7.81519562E-02-5.09523896E-05 3 - 1.59157709E-08-1.79646453E-12 4.56870324E+04 4.64894159E+01 4 -N2 Kee286N 2 G 0300.00 5000.00 1000.00 1 - 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 --0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 - 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 -C2H3 Kee87C 2H 3 G 0300.00 5000.00 1000.00 1 - 0.05933468E+02 0.04017745E-01-0.03966739E-05-0.14412666E-09 0.02378643E-12 2 - 0.03185434E+06-0.08530313E+02 0.02459276E+02 0.07371476E-01 0.02109872E-04 3 --0.13216421E-08-0.11847838E-11 0.03335225E+06 0.11556202E+02 4 -C8H6 A 6/83C 8H 6 0 0G 300. 3000. 1000.000 1 - 0.15638086E+02 0.22068432E-01-0.80253111E-05 0.13065013E-08-0.78679279E-13 2 - 0.32272867E+05-0.59610868E+02-0.87234720E+00 0.51839614E-01 0.66079738E-05 3 --0.55950961E-07 0.29284749E-10 0.37461628E+05 0.29096304E+02 4 -C12H9 BIPHENYL O-L12/84C 12.H 9. 0. 0.G 300.000 5000.00 1000.000 1 - 0.23851303E 02 0.31960227E-01-0.11076719E-04 0.16847825E-08-0.92641173E-13 2 - 0.40171297E 05-0.10270549E 03-0.31376228E 01 0.82217276E-01-0.40171444E-05 3 --0.60809782E-07 0.32074482E-10 0.48868754E 05 0.42730362E 02 4 -END -REACTIONS - C6H5+C6H5=C12H10 7.01E+15 -1.0 1470.0 ! 1 - C6H5+C6H6=C12H10+H 1.00E+12 .0 7000.0 ! 2 - H2CCCH+C7H7=C10H8+2H 6.03E+11 .0 .0 ! 3 - 2C5H5=C10H8+H2 4.30E+36 -6.3 45671.0 ! 4 - HCCHCCH+C6H5=C10H8 3.18E+23 -3.2 4220.0 ! 5 - HCCHCCH+C6H5=C10H7+H 2.00E-10 7.1 1560.0 ! 6 - C10H8+OH=C10H7+H2O 2.10E+13 .0 4600.0 ! 7 - C10H7+H=C10H8 6.65E+15 -.1 560.0 ! 8 - C10H8+C2H3=C10H7+C2H4 5.00E+13 .0 16000.0 ! 9 - C10H8+C2H=C10H7+C2H2 5.00E+13 .0 16000.0 ! 10 - C10H8+H=C10H7+H2 2.50E+14 .0 16000.0 ! 11 - C8H10+OH=C8H8+H2O+H 8.34E+12 .0 2583.0 ! 12 - C8H10+H=C8H8+H2+H 8.00E+13 .0 8235.0 ! 13 - C8H10+O2=C8H8+HO2+H 2.00E+14 .0 41400.0 ! 14 - C7H7+CH3=C8H10 3.14E+18 -1.8 2340.0 ! 15 - C7H7+CH3=C8H8+H2 2.02E-11 7.2 8170.0 ! 16 - C8H10=C8H8+H2 5.01E+12 .0 64000.0 ! 17 - C8H10+H=C6H6+C2H5 1.20E+13 .0 5100.0 ! 18 - C6H5+C2H3=C8H8 1.06E+26 -4.0 5250.0 ! 19 - C6H5+C4H4=C8H8+C2H 3.20E+11 .0 1900.0 ! 20 - C6H5+C4H6=C8H8+C2H3 3.20E+11 .0 1900.0 ! 21 - C4H4+C4H4=C8H8 1.83E+20 -1.9 40460.0 ! 22 - CH2CHCHCH+C4H4=C8H8+H 3.16E+11 .0 600.0 ! 23 - C8H8+H=C8H6+H2+H 6.92E+14 .0 14500.0 ! 24 - C6H6+C2H=C8H6+H 1.00E+12 .0 .0 ! 25 - C6H5+C2H=C8H6 5.24E+14 -.5 700.0 ! 26 - C6H5+C4H2=C8H6+C2H 2.00E+13 .0 .0 ! 27 - C6H5+C4H4=C8H6+C2H3 3.20E+11 .0 1350.0 ! 28 - CH2CHCHCH+C4H2=C8H6+H 3.16E+11 .0 1800.0 ! 29 -! - C7H7+H=C6H5CH3 9.01E+17 -1.1 1300.0 ! 30 - C6H5+CH3=C6H5CH3 9.78E+18 -1.9 1650.0 ! 31 - C6H5CH3+O2=C7H7+HO2 3.00E+14 .0 41400.0 ! 32 - C6H5CH3+OH=C7H7+H2O 1.26E+13 .0 2583.0 ! 33 - C6H5CH3+H=C7H7+H2 1.20E+14 .0 8235.0 ! 34 - C6H5CH3+H=C6H6+CH3 1.20E+13 .0 5148.0 ! 35 - C6H5CH3+CH3=C7H7+CH4 3.16E+11 .0 9500.0 ! 36 - C6H5CH3+C6H5=C7H7+C6H6 2.10E+12 .0 4400.0 ! 37 - C6H5CH3+C2H3=C7H7+C2H4 3.98E+12 .0 8000.0 ! 38 - C6H5CH3+O=C7H7O+H 1.63E+13 0.0 3418.0 ! 39 - CH2CHCHCH+C3H4=C6H5CH3+H 2.00E+11 .0 3700.0 ! 40 - CH2CHCHCH+C3H4P=C6H5CH3+H 3.16E+11 .0 3700.0 ! 41 - C7H8O+H=C6H5CH3+OH 2.21E+13 .0 7910.0 ! 42 - C7H8O+H=C6H5OH+CH3 1.20E+13 .0 5148.0 ! 43 - C6H5O+CH3=C7H8O 1.00E+12 .0 .0 ! 44 - C7H7+C6H5OH=C6H5CH3+C6H5O 1.05E+11 .0 9500.0 ! 45 - C7H8O+C7H7=C7H7O+C6H5CH3 1.05E+11 0.0 9500.0 ! 46 - C7H8O+OH=C7H7O+H2O 6.00E+12 0.0 0.0 ! 47 - C7H8O+H=C7H7O+H2 1.50E+14 0.0 12400.0 ! 48 - C7H7O+H=C7H8O 2.50E+14 0.0 0.0 ! 49 - C7H7O=C6H6+H+CO 2.51E+11 0.0 43900.0 ! 50 - C6H5+CH3=C7H7+H 5.70E-02 5.0 15700.0 - C7H7+OH=C6H5O+CH3 2.28E+49 -10.9 14130.0 - C5H5+C2H2=C7H7 1.16E+15 -1.1 9710.0 - C4H4+H2CCCH=C7H7 1.10E+16 -2.4 12470.0 - C7H7+HO2=C6H5+CH2O+OH 8.00E+13 .0 .0 - C7H7+O=C6H5CHO+H 2.50E+14 0.0 0.0 - C7H7+O=C6H5+CH2O 8.00E+13 0.0 0.0 - C7H7+HO2=C6H5CHO+H+OH 2.50E+14 0.0 0.0 - C7H7+OH=C7H7OH 6.00E+13 0.0 0.0 - C7H7OH+O2=C6H5CHO+H+HO2 2.00E+14 0.0 41400.0 - C7H7OH+OH=C6H5CHO+H+H2O 8.43E+12 0.0 2583.0 - C7H7OH+H=C6H5CHO+H+H2 8.00E+13 0.0 0.0 - C7H7OH+H=C6H6+CH2OH 1.20E+13 0.0 6148.0 - C7H7OH+C7H7=C6H5CHO+C6H5CH3+H 2.11E+11 0.0 9500.0 - C7H7OH+C6H5=C6H5CHO+C6H6+H 1.40E+12 0.0 4400.0 - C6H5CHO+O2=C6H5CO+HO2 1.02E+13 0.0 38950.0 - C6H5CHO+OH=C6H5CO+H2O 1.71E+09 1.18 -447.0 - C6H5CHO+H=C6H5CO+H2 5.00E+13 0.0 4928.0 - C6H5CHO+H=C6H5+CH2O 2.00E+13 0.0 2000.0 - C6H5CHO+H=C6H6+HCO 1.20E+13 0.0 5148.0 - C6H5CHO+O=C6H5CO+OH 9.04E+12 0.0 3080.0 - C6H5CHO+CH3=CH4+C6H5CO 2.77E+03 2.81 5773.0 - C6H5CHO+C6H5=C6H6+C6H5CO 7.01E+11 0.0 4400.0 - C6H5CO=C6H5+CO 3.98E+14 0.0 29400.0 - C4H4+C2H2=C6H6 4.47E+11 .0 30090.0 - C6H5+H=C6H6 2.20E+14 .0 .0 - C6H6+H=C6H5+H2 2.50E+14 .0 16000.0 - C6H5O+H=C6H6+O 3.02E+54 -11.2 64750.0 - C6H6+OH=C6H5+H2O 1.45E+13 .0 4491.0 - C6H6+O2=C6H5+HO2 6.30E+13 .0 60000.0 - C6H5+CH2O=C6H6+HCO 1.75E+10 .0 .0 - C3H4+C3H2=C6H6 7.38E+13 -.7 920.0 - C3H4P+C3H2=C6H6 1.42E+14 -.8 1030.0 - C3H4+H2CCCH=C6H6+H 2.20E+11 .0 2000.0 - C6H6+OH=C6H5OH+H 3.54E+09 1.0 7906.0 - C5H6+CO=C6H5OH 9.00E+09 .0 34600.0 - C6H5OH+H=C6H5O+H2 1.15E+14 .0 12400.0 - C6H5OH+O=C6H5O+OH 2.81E+13 .0 7352.0 - C6H5OH+OH=C6H5O+H2O 2.95E+06 2.0 1312.0 - C6H5OH+OH=C6H4OH+H2O 6.00E+12 .0 .0 - C6H5OH+HO2=C6H5O+H2O2 3.00E+13 .0 15000.0 - C6H5OH+C2H3=C2H4+C6H5O 6.00E+12 .0 .0 - C6H5OH+CH2CHCHCH=C4H6+C6H5O 6.00E+12 .0 .0 - C6H5OH+CH2CHCCH2=C4H6+C6H5O 6.00E+12 .0 .0 - C6H5OH+C6H5=C6H6+C6H5O 4.91E+12 .0 4400.0 - C6H5O+H=C6H5OH 7.24E+47 -9.7 20190.0 - C6H5O+C5H6=C5H5+C6H5OH 3.16E+11 .0 8000.0 - C5H5+CO=C6H5O 2.41E+14 -1.9 22080.0 - C6H5O+H=C5H6+CO 1.06E+53 -10.7 41360.0 - C6H5+O2=C6H5O+O 2.09E+12 .0 7470.0 - C6H5+OH=C6H5O+H 5.00E+13 .0 .0 - C6H5+O2=2CO+C2H2+C2H3 7.50E+13 .0 15002.0 - C2H2+HCCHCCH=C6H5 2.80E+03 2.9 1400.0 - C6H5=C6H5(L) 4.09E+21 -2.4 75346.0 - C6H5(L)+H=C6H4+H2 2.00E+13 .0 .0 - HCCHCCH+C2H2=C6H5(L) 8.32E+13 -1.3 4880.0 - C6H4+H=C6H5(L) 3.31E+66 -15.4 20490.0 - C4H4+C2H2=C6H5+H 1.00E+09 .0 29999.0 - C6H4+H=C6H3+H2 1.50E+14 .0 10205.3 - C6H3+H=C6H4 6.04E+32 -6.0 7650.0 - C6H4+OH=C6H3+H2O 7.00E+13 .0 3011.4 - C6H4+C2H=C6H3+C2H2 2.00E+13 .0 .0 - C2H2+HCCHCCH=C6H4+H 4.10E+10 .6 13550.0 - C5H5+CO=C6H4OH 1.38E+11 -1.0 51190.0 - C6H3+H=C6H2+H2 2.00E+13 .0 .0 - C4H2+C2H=C6H3 2.70E+31 -6.0 7450.0 - C6H2+H=C6H3 1.30E+22 -2.9 6130.0 - C6H2+M=C6H+H+M 5.00E+16 .0 80065.0 - C6H2+OH=C6H+H2O 1.10E+13 .0 7002.7 - C6H2+C2H=C6H+C2H2 2.00E+13 .0 .0 - C4H2+C2H=C6H2+H 4.00E+13 .0 .0 - 2C3H2=C6H2+H2 2.00E+13 .0 85000.0 - C6H2+C2H=C4H+C4H2 1.00E+13 .0 .0 - C5H6+HO2=C5H5+H2O2 1.99E+12 .0 11660.0 - C5H6+O2=C5H5+HO2 2.00E+13 .0 25000.0 -! - C5H6+O2=C5H5O+OH 1.00E+13 .0 20712.0 - C5H6+O=C5H5+OH 1.81E+13 .0 3080.0 - C5H6+C2H3=C5H5+C2H4 6.00E+12 .0 .0 - C5H6+CH2CHCHCH=C5H5+C4H6 6.00E+12 .0 .0 - C5H6+CH2CHCCH2=C5H5+C4H6 6.00E+12 .0 .0 - C5H6+H=C3H5+C2H2 1.00E+13 .0 12000.0 - C3H5+C5H5=C5H6+C3H4 1.00E+12 .0 .0 - C5H5+H=C5H6 7.35E+32 -5.8 7470.0 - CH2CHCHCH+CO=C5H5O 4.58E+01 1.4 31820.0 - C5H5+OH=C5H4OH+H 3.00E+13 .0 .0 - C5H5+O=CH2CHCHCH+CO 1.00E+14 .0 .0 - C5H5+HO2=C5H5O+OH 3.00E+13 .0 .0 - H2CCCH+C2H2=C5H5 5.08E+53 -12.5 57210.0 - C5H5+O=C5H5O 1.71E+24 -3.4 4500.0 - C5H4O+H=C5H4OH 5.36E+31 -5.4 12420.0 - C5H4O=CO+C2H2+C2H2 1.00E+15 .0 78000.0 - C4H2+CH2(3)=C5H3+H 1.30E+13 .0 .0 - C4H2+CH2=C5H3+H 3.00E+13 .0 .0 - C4H2+CH=C5H2+H 1.00E+14 .0 .0 - C4H6+H2CCCH=CH2CHCCH2+C3H4 1.00E+13 .0 22501.0 - C4H6+O=C2H4+CH2CO 1.00E+12 .0 .0 - C4H6+O=C3H4+CH2O 1.00E+12 .0 .0 - C4H6+OH=C3H5+CH2O 1.00E+12 .0 .0 - C4H6+OH=C2H5+CH2CO 1.00E+12 .0 .0 - C4H6+H=CH2CHCHCH+H2 3.00E+07 2.0 6000.0 - CH2CHCCH2+M=C4H4+H+M 2.00E+15 .0 42000.0 - CH2CHCHCH+M=C4H4+H+M 1.00E+14 .0 30000.0 - CH2CHCCH2+O2=C4H4+HO2 1.20E+11 .0 .0 - CH2CHCHCH+O2=C4H4+HO2 1.20E+11 .0 .0 - CH2CHCHCH+H=CH2CHCCH2+H 1.00E+14 .0 .0 - CH2CHCHCH+OH=C4H4+H2O 2.00E+07 2.0 1000.0 - CH2CHCHCH+H=C4H4+H2 3.00E+07 2.0 1000.0 - CH2CHCHCH+C2H2=C6H6+H 2.80E+03 2.9 1400.0 - CH2CHCHCH+C2H3=C6H6+H2 2.80E-07 5.6 -1890.0 - 2C2H3=CH2CHCCH2+H 4.00E+13 .0 .0 - CH2CHCCH2+OH=C4H4+H2O 2.00E+07 2.0 1000.0 - CH2CHCCH2+H=C4H4+H2 3.00E+07 2.0 1000.0 - HCCHCCH+H+M=C4H4+M 1.00E+15 .0 .0 - H2CCCCH+H+M=C4H4+M 1.00E+15 .0 .0 - H+H2CCCCH=C4H4 3.48E+25 -4.1 14150.0 - C4H4+OH=H2CCCCH+H2O 7.50E+06 2.0 5000.0 - C4H4+C2H=H2CCCCH+C2H2 4.00E+13 .0 .0 - C4H4+C2H=HCCHCCH+C2H2 4.00E+13 .0 .0 - C4H4+H=H2CCCCH+H2 3.00E+07 2.0 5000.0 - C4H4+H=HCCHCCH+H2 2.00E+07 2.0 15000.0 - H2CCCH+CH2(3)=C4H4+H 4.00E+13 .0 .0 - C4H4+C2H3=C2H4+H2CCCCH 5.00E+11 .0 16300.0 - C4H4+C2H3=C2H4+HCCHCCH 5.00E+11 .0 16300.0 -! - C4H4+C2H=C4H2+C2H3 1.00E+13 .0 .0 - C2H3+C2H=C4H4 9.22E+27 -4.3 5510.0 - C2H4+C2H=C4H4+H 1.21E+13 .0 .0 - HCCHCCH+H=H2CCCCH+H 1.00E+14 .0 .0 - H2CCCCH+M=C4H2+H+M 2.00E+15 .0 48000.0 - HCCHCCH+M=C4H2+H+M 1.00E+14 .0 30000.0 - H2CCCCH+O=CH2CO+C2H 2.00E+13 .0 .0 - H2CCCCH+O=H2C4O+H 2.00E+13 .0 .0 - H2CCCCH+O2=CH2CO+HCCO 1.00E+12 .0 .0 - H2CCCCH+OH=C4H2+H2O 3.00E+13 .0 .0 - H2CCCCH+H=C4H2+H2 5.00E+13 .0 .0 - H2CCCCH+H2=C2H2+C2H3 5.01E+10 .0 20000.0 - H2CCCCH+CH2(3)=C3H4+C2H 2.00E+13 .0 .0 - C2H2+C2H=HCCHCCH 4.17E+36 -7.3 8780.0 - H2CCCH+CH=H2CCCCH+H 7.00E+13 .0 .0 - H2CCCH+CH=HCCHCCH+H 7.00E+13 .0 .0 - C2H2+C2H2=HCCHCCH+H 1.00E+13 .0 45888.0 - C3H2+CH2(3)=H2CCCCH+H 3.00E+13 .0 .0 - C4H2+O=C3H2+CO 1.20E+12 .0 .0 - 2C3H2=C4H2+C2H2 2.00E+13 .0 85000.0 - C2H2+C2H=C4H2+H 3.00E+13 .0 .0 - C4H2+M=C4H+H+M 3.50E+17 .0 80065.0 - C4H2+C2H=C4H+C2H2 2.00E+13 .0 .0 - C3H6+HO2=C3H5+H2O2 9.64E+03 2.6 13910.0 - C3H6+CH3=C3H5+CH4 2.21E+00 3.5 5675.0 - C3H6+O=C3H5+OH 6.03E+10 .7 7633.0 - C3H6+O=C2H5+HCO 1.21E+11 .1 8960.0 - C3H6+O2=C3H5+HO2 6.03E+13 .0 47593.0 - C3H6+CH2OH=C3H5+CH3OH 6.03E+01 3.0 11989.0 - C3H6+CH3O=C3H5+CH3OH 9.00E+01 3.0 11987.0 - C3H6+C2H=C3H4P+C2H3 1.21E+13 .0 .0 - C3H6+CH2=C3H5+CH3 7.23E+11 .0 6192.0 - C3H6+HCO=C3H5+CH2O 1.08E+07 1.9 17006.0 - C3H6+C2H5=C3H5+C2H6 2.23E+00 3.5 6637.0 - C3H6+C2H3=C3H5+C2H4 2.21E+00 3.5 4682.0 - C3H5+HCO=C3H6+CO 6.03E+13 .0 .0 - C3H5+CH2OH=C3H6+CH2O 1.81E+13 .0 .0 - C3H5+CH3O=C3H6+CH2O 3.01E+13 .0 .0 - C3H5+C2H3=C3H6+C2H2 4.82E+12 .0 .0 - C3H5+C2H5=C3H6+C2H4 2.59E+12 .0 -131.0 - 2C3H5=C3H4+C3H6 8.43E+10 .0 -262.0 - CH2+C2H5=C3H6+H 9.03E+12 .0 .0 - CH2+C2H4=C3H6 9.03E+13 .0 .0 - C3H4+H=C3H5 1.20E+11 .7 3007.0 - C3H5+OH=C3H4+H2O 6.03E+12 .0 .0 - CH3+C2H2=C3H5 2.43E+46 -10.9 19974.0 - C3H5+CH2=C4H6+H 3.01E+13 .0 .0 - C2H+C3H5=C2H2+C3H4 1.50E-01 .0 .0 - C2H+C3H5=C2H3+H2CCCH 2.00E+01 .0 .0 - C3H5+C2H3=C3H4+C2H4 2.41E+12 .0 .0 -! - C3H5+C2H5=C3H4+C2H6 9.64E+11 .0 -131.0 - C2H3+CH2OH=C3H5+OH 1.21E+13 .0 .0 - C2H4+CH2(3)+M=C3H5+H+M 3.19E+12 .0 5285.4 - C3H4=C3H4P 1.90E+29 -5.0 67303.0 - C3H4+C3H2=3C2H2 1.70E+13 .0 15000.0 - C3H4P+C3H2=3C2H2 1.70E+13 .0 15000.0 - C3H4+O=CO+C2H4 1.50E+13 .0 2103.0 - C3H4+OH=HCO+C2H4 1.00E+12 .0 .0 - C3H4+M=H2CCCH+H+M 1.00E+17 .0 70000.0 - C3H4P+M=H2CCCH+H+M 1.00E+17 .0 70000.0 - C3H4+CH3=H2CCCH+CH4 2.00E+12 .0 7700.0 - C3H4P+CH3=H2CCCH+CH4 2.00E+12 .0 7700.0 - C3H4+H=C2H2+CH3 2.00E+13 .0 2400.0 - C2H+CH3=C3H4P 5.53E+38 -8.2 35420.0 - CH2(3)+C2H2+M=C3H4+M 1.20E+13 .0 6600.0 - C2H2+CH2+M=C3H4P+M 2.23E+14 .0 .0 - C2H3+CH2(3)=C3H4+H 3.00E+13 .0 .0 - C2H2+CH2+M=C3H4+M 2.23E+14 .0 .0 - C3H4P+C2H=C2H2+H2CCCH 1.00E+13 .0 .0 - C3H4+C2H=C2H2+H2CCCH 1.00E+13 .0 .0 - C3H4+O=CH2O+C2H2 9.00E+12 .0 1870.0 - C3H4+O=HCO+C2H3 9.00E+12 .0 1870.0 - C3H4P+O=CH2O+C2H2 7.50E+12 .0 2102.0 - C3H4P+O=HCO+C2H3 7.50E+12 .0 2102.0 - C3H4+OH=CH2CO+CH3 3.37E+12 .0 -304.0 - C3H4P+OH=CH2CO+CH3 4.28E+11 .0 -843.0 - H2CCCH+O=C3H2+OH 3.20E+12 .0 .0 - CH3+C2H=H2CCCH+H 2.41E+13 .0 .0 - C2H+CH2OH=H2CCCH+OH 1.21E+13 .0 .0 - C2H+C2H5=CH3+H2CCCH 1.81E+13 .0 .0 - C2H2+HCCO=H2CCCH+CO 1.10E+11 .0 3000.0 - H2CCCH+O2=CH2CO+HCO 3.00E+10 .0 2868.0 - C3H2+O=C2H+HCO 6.80E+13 .0 .0 - H2C4O+H=C2H2+HCCO 5.00E+13 .0 3000.0 - H2C4O+OH=CH2CO+HCCO 1.00E+07 2.0 2000.0 - C2H6+CH3=C2H5+CH4 5.50E-01 4.0 8300.0 - C2H6+H=C2H5+H2 5.40E+02 3.5 5210.0 - C2H6+O=C2H5+OH 3.00E+07 2.0 5115.0 - C2H6+OH=C2H5+H2O 8.70E+09 1.1 1810.0 - C2H6+O2=C2H5+HO2 1.00E+13 .0 51000.0 - C2H6+HO2=C2H5+H2O2 3.00E+11 .0 11500.0 - HCO+C2H5=C2H6+CO 1.21E+14 .0 .0 - C2H4+C2H5=C2H3+C2H6 6.32E+02 3.1 18010.0 - 2CH3+M=C2H6+M 3.18E+41 -7.0 2762.0 - H2 /2.0/ CO/2.0/ CO2/3.0/ H2O /5.0/ - CH2+C2H6=CH3+C2H5 1.20E+14 .0 .0 - C2H6+HCO=C2H5+CH2O 4.70E+04 2.7 18233.0 - 2C2H5=C2H6+C2H4 1.39E+12 .0 .0 - C2H3+C2H5=C2H6+C2H2 4.82E+11 .0 .0 - C2H2+C2H5=C2H6+C2H 2.71E+11 .0 23446.6 - C2H5+O=C2H4+OH 5.00E+13 .0 .0 - C2H5+O=CH2O+CH3 1.61E+13 .0 .0 - HO2+C2H5=C2H4+H2O2 3.01E+11 .0 .0 - CH2(3)+CH3=C2H5 2.53E+20 -3.5 2030.0 - CH3+C2H5=C2H4+CH4 1.95E+13 -.5 .0 - CH3+CH2=C2H5 1.11E+19 -3.2 1780.0 - C2H+C2H5=C2H2+C2H4 1.81E+12 .0 .0 - C2H5+H=C2H4+H2 1.81E+12 .0 .0 - C2H5+H=CH3+CH3 1.00E+14 .0 .0 - C2H5+O2=C2H4+HO2 8.43E+11 .0 3875.0 - C2H4+H+M=C2H5+M 6.37E+27 -2.8 -54.0 - 2C2H4=C2H5+C2H3 4.82E+14 .0 71539.0 - C2H5+OH=C2H4+H2O 2.41E+13 .0 .0 - C2H5+HO2=CH3+CH2O+OH 2.40E+13 .0 .0 - CH2+C2H5=C2H4+CH3 9.03E+12 .0 .0 - CH2(3)+C2H5=CH3+C2H4 1.81E+13 .0 .0 - C2H4+M=C2H2+H2+M 2.60E+17 .0 79297.0 - C2H4+M=C2H3+H+M 1.40E+16 .0 82360.0 - C2H4+O=CH2O+CH2 2.51E+13 .0 5000.0 - C2H4+H=C2H3+H2 1.33E+06 2.5 12241.0 - 2CH2(3)=C2H4 1.11E+20 -3.4 2070.0 - CH2(3)+CH3=C2H4+H 4.20E+13 .0 .0 - CH3O+C2H3=CH2O+C2H4 2.41E+13 .0 .0 - CH2CO+CH2=C2H4+CO 1.60E+14 .0 .0 - C2H3+H2O2=C2H4+HO2 1.21E+10 .0 -596.0 - C2H3+CH2O=C2H4+HCO 5.43E+03 2.8 5862.0 - C2H3+CH2OH=C2H4+CH2O 3.01E+13 .0 .0 - CH3+CH2=C2H4+H 4.94E+13 -.1 94.0 - CH+CH4=C2H4+H 6.00E+13 .0 .0 - C2H4+O=CH3+HCO 1.60E+09 1.2 746.0 - C2H4+OH=C2H3+H2O 2.02E+13 .0 5955.0 - C2H4+OH=CH3+CH2O 1.05E+12 .0 -916.0 - C2H4+O2=C2H3+HO2 4.22E+13 .0 57594.0 - C2H4+CH3=C2H3+CH4 4.16E+12 .0 11127.2 - C2H4+O=OH+C2H3 1.51E+07 1.9 3736.0 - C2H4+C2H2=2C2H3 2.41E+13 .0 68360.0 - C2H3+HCO=C2H4+CO 9.04E+13 .0 .0 - C2H2+H2=C2H3+H 4.02E+15 -.6 65800.0 - C2H3+O=CH2CO+H 3.00E+13 .0 .0 - C2H3+O=C2H2+OH 3.00E+13 .0 .0 - C2H3+O=CO+CH3 3.00E+13 .0 .0 - CH+CH2(3)=C2H3 3.09E+14 -2.0 620.0 - CH+CH3=C2H3+H 3.00E+13 .0 .0 - CH2+CH2=C2H3+H 2.00E+13 .0 .0 - 2CH2(3)=C2H3+H 7.12E+21 -3.9 2460.0 - CH2OH+C2H2=C2H3+CH2O 7.30E+11 .0 9004.0 - C2H3+O=HCO+CH2 3.00E+13 .0 .0 - C2H3+O2=CH2O+HCO 4.00E+12 .0 -250.0 - C2H3+O2=C2H2+HO2 7.51E+14 -1.0 2376.0 - C2H3+OH=C2H2+H2O 2.00E+13 .0 .0 - C2H3+C2H=2C2H2 3.00E+13 .0 .0 - C2H3+CH=CH2(3)+C2H2 5.00E+13 .0 .0 - C2H3+CH3=C2H2+CH4 3.92E+11 .0 .0 - C2H3+CH2=CH3+C2H2 1.81E+13 .0 .0 - CH2(3)+C2H3=CH3+C2H2 1.81E+13 .0 .0 - C2H2+M=C2H+H+M 4.20E+16 .0 107000.0 - C2H2+O2=C2H+HO2 1.20E+13 .0 74475.0 - C2H2+H=CH+CH2 1.02E+16 .0 125076.0 - C2H+H2=C2H2+H 4.09E+05 2.4 864.0 - C2H3+M=C2H2+H+M 3.00E+15 .0 32006.0 - H2 /2.5/ H2O /16.0/ CO /1.9/ CO2 /3.8/ CH4 /16.0/ CH3OH /5.0/ - C2H2+OH=C2H+H2O 3.37E+07 2.0 14000.0 - C2H2+OH=HCCOH+H 5.04E+05 2.3 13500.0 - C2H2+OH=CH2CO+H 2.18E-04 4.5 -1000.0 - C2H2+OH=CH3+CO 4.83E-04 4.0 -2000.0 - CH3OH+C2H=CH3O+C2H2 1.21E+12 .0 .0 - CH3OH+C2H=CH2OH+C2H2 6.03E+12 .0 .0 - C2H+CH4=C2H2+CH3 1.81E+12 .0 497.0 - HCCO+CH=C2H2+CO 5.00E+13 .0 .0 - HCCO+HCCO=C2H2+2CO 1.00E+13 .0 .0 - HO2+C2H2=CH2CO+OH 6.03E+09 .0 7949.0 - HCO+C2H=C2H2+CO 6.03E+13 .0 .0 - C+CH3=C2H2+H 5.00E+13 .0 .0 - CH2+C2H2=CH2(3)+C2H2 4.00E+13 .0 .0 - CH2+CH2=C2H2+H2 3.01E+13 .0 .0 - CH3O+C2H=CH2O+C2H2 2.41E+13 .0 .0 - 2CH2(3)=C2H2+2H 4.97E+12 .2 -150.0 - 2CH2(3)=C2H2+H2 4.02E+14 -.5 480.0 - CH+CH2(3)=C2H2+H 2.50E+12 -3.7 4190.0 - C2H+CH2OH=C2H2+CH2O 3.61E+13 .0 .0 - C2H+C2H=C2H2+C2 1.81E+12 .0 .0 - C2H+CH2=CH+C2H2 1.81E+13 .0 .0 - C2H2+O=C2H+OH 3.16E+15 -.6 15000.0 - C2H2+O=CH2(3)+CO 1.40E+06 2.1 1562.0 - C2H2+O=HCCO+H 5.80E+06 2.1 1562.0 - CH2(3)+C2H=CH+C2H2 1.81E+13 .0 .0 - CH2CO+M=CH2(3)+CO+M 3.60E+15 .0 59235.0 - H2 /2.5/ H2O /16.0/ CO /1.9/ CO2 /3.8/ CH4 /16.0/ CH3OH /5.0/ - CH2CO+O=HCO+HCO 2.00E+13 .0 2293.0 - CH2CO+O=CH2+CO2 1.75E+12 .0 1350.0 - CH2CO+H=HCCO+H2 5.00E+13 .0 8000.0 - CH2CO+O=HCCO+OH 1.00E+13 .0 8000.0 - CH2O+CH=CH2CO+H 9.46E+13 .0 -515.0 - CH2+CO=CH2CO 6.21E+08 .0 .0 - CH2CO+OH=HCCO+H2O 7.50E+12 .0 2000.0 - CH2CO+OH=CH2O+HCO 2.80E+13 .0 .0 - CH2CO+OH=CH3O+CO 2.80E+13 .0 .0 - HCCOH+H=CH2CO+H 1.00E+13 .0 .0 - HCCO+H=CH2+CO 1.00E+14 .0 .0 - HCCO+O=2CO+H 1.00E+14 .0 .0 - HCCO+H=HCCOH 7.42E+38 -8.4 6150.0 - HCCO+OH=C2O+H2O 3.00E+13 .0 .0 - HCCO+O2=2CO+OH 1.46E+12 .0 2500.0 - HO2+C2H=HCCO+OH 1.81E+13 .0 .0 - C2H+O2=HCCO+O 5.00E+13 .0 1500.0 - C2H+OH=HCCO+H 2.00E+13 .0 .0 - C2H+M=C2+H+M 4.68E+16 .0 124000.0 - C2H+O=CO+CH 5.00E+13 .0 .0 - C2H+O2=HCO+CO 2.41E+12 .0 .0 - C2H+O2=H+CO+CO 3.52E+13 .0 .0 - C2H+OH=CH2+CO 1.81E+13 .0 .0 - C2H+OH=C2+H2O 4.00E+07 2.0 8000.0 - C+CH2(3)=C2H+H 5.00E+13 .0 .0 - CH+CH2(3)=C2H+2H 5.49E+22 -2.4 11520.0 - C2+H2=C2H+H 4.00E+05 2.4 1000.0 - C2O+H=CH+CO 5.00E+13 .0 .0 - C2O+O=CO+CO 5.00E+13 .0 .0 - C2O+OH=CO+CO+H 2.00E+13 .0 .0 - C2O+O2=2CO+O 2.00E+13 .0 .0 - C2+OH=C2O+H 5.00E+13 .0 .0 - C2+O2=2CO 5.00E+13 .0 .0 - CH4+O2=CH3+HO2 7.94E+13 .0 56000.0 - CH4+H=CH3+H2 5.47E+07 2.0 11210.0 - CH4+OH=CH3+H2O 5.72E+06 2.0 2639.0 - CH4+HO2=CH3+H2O2 1.81E+11 .0 18580.0 - CH3OH+M=CH3+OH+M 3.50E+16 .0 66444.0 - CH3OH+M=CH2OH+H+M 1.75E+15 .0 66444.0 - CH3OH+M=CH2+H2O+M 7.00E+15 .0 66444.0 - CH3OH+CH3=CH2OH+CH4 3.19E+01 3.2 7172.0 - CH3OH+CH3=CH3O+CH4 1.45E+01 3.1 6935.0 - CH3OH+HO2=H2O2+CH2OH 9.64E+10 .0 12579.0 - CH3OH+O=OH+CH2OH 3.80E+05 2.5 3080.0 - CH3OH+O=OH+CH3O 1.00E+13 .0 4684.0 - CH3OH+O2=CH2OH+HO2 2.05E+13 .0 44717.0 - CH3OH+OH=H2O+CH2OH 1.00E+13 .0 1697.0 - CH3OH+OH=H2O+CH3O 1.00E+13 .0 1697.0 - CH3OH+CH2OH=CH3OH+CH3O 7.83E+09 .0 12062.0 - CH3OH+H=CH2OH+H2 3.98E+13 .0 6095.0 - CH3OH+H=CH3O+H2 3.98E+13 .0 6095.0 - CH3OH+CH2(3)=CH2OH+CH3 1.58E+12 .0 5736.0 - CH3O+M=CH2O+H+M 9.37E+24 -2.7 30590.0 - CH3O+H=CH2O+H2 2.00E+13 .0 .0 - CH3O+OH=CH2O+H2O 1.00E+13 .0 .0 - CH3O+O=CH2O+OH 1.00E+13 .0 .0 - CH3O+O2=CH2O+HO2 6.30E+10 .0 2600.0 - CH3O+HO2=CH2O+H2O2 3.01E+11 .0 .0 - CH3O+CO=CH3+CO2 1.75E+13 .0 11797.0 - CH2OH+M=CH2O+H+M 1.67E+24 -2.5 34190.0 - CH2OH+O=CH2O+OH 1.00E+13 .0 .0 - CH2OH+O2=CH2O+HO2 2.41E+14 .0 5000.0 - CH2OH+OH=CH2O+H2O 1.00E+13 .0 .0 - CH2OH+H=CH2O+H2 2.00E+13 .0 .0 - CH2OH+HO2=CH2O+H2O2 1.20E+13 .0 .0 - CH2OH+HCO=CH3OH+CO 1.20E+14 .0 .0 - CH2OH+CH2O=CH3OH+HCO 5.54E+03 2.8 5682.0 - 2CH2OH=CH3OH+CH2O 4.82E+12 .0 .0 - CH2OH+HCO=2CH2O 1.81E+14 .0 .0 - CH3+M=CH+H2+M 6.90E+14 .0 82500.0 - H+CH3(+M)=CH4(+M) 1.00E+17 -.8 315.0 - LOW /.70000E+34 -.48800E+01 .22250E+04/ - TROE /.70860E+00 .13400E+03 .17840E+04 .57400E+04/ - H2 /2.0/ H2O /6.0/ CH4 /2.0/ CO /1.5/ CO2 /2.0/ C2H6 /3.0/ AR /0.7/ - CH3+HO2=CH3O+OH 2.00E+13 .0 1076.0 - CH3+O=CH2O+H 6.03E+13 .0 .0 - CH3+O=CH3O 1.78E+14 -2.1 603.0 - CH3+O2=CH3O+O 7.26E+11 .4 27363.0 - CH3+O2=CH2OH+O 1.29E+13 .0 26900.0 - CH3+OH=CH3OH 1.24E+43 -9.5 10471.0 - CH3+OH=CH2OH+H 1.09E+11 .4 -708.0 - CH3+OH=CH3O+H 8.93E+11 .0 13073.0 - CH3+OH=CH2(3)+H2O 7.50E+06 2.0 5000.0 - CH3+OH=CH2O+H2 3.98E+10 .0 8765.0 - CH3+HO2=CH2OH+OH 2.00E+13 .0 .0 - CH3+HCO=CH4+CO 1.20E+14 .0 .0 - CH3+CH2OH=CH4+CH2O 2.41E+12 .0 .0 - CH3+CH3O=CH4+CH2O 2.41E+13 .0 .0 - CH3+CH2O=CH4+HCO 5.54E+03 2.8 5863.0 - CH2(3)+H+M=CH3+M 2.40E+31 -4.4 .0 - CH2(3)+H=CH+H2 1.00E+18 -1.6 .0 - CH2(3)+O=CO+2H 5.00E+13 .0 .0 - CH2(3)+O=CO+H2 3.00E+13 .0 .0 - CH2(3)+O2=CO2+2H 1.60E+12 .0 1000.0 - CH2(3)+O2=CH2O+O 5.00E+13 .0 9000.0 - CH2(3)+O2=CO2+H2 6.90E+11 .0 500.0 - CH2(3)+O2=CO+H2O 1.90E+10 .0 -1000.0 - CH2(3)+O2=CO+OH+H 8.60E+10 .0 -500.0 - CH2(3)+O2=HCO+OH 4.30E+10 .0 -500.0 - CH2(3)+OH=CH+H2O 1.13E+07 2.0 3000.0 - CH2(3)+OH=CH2O+H 2.50E+13 .0 .0 - CH2(3)+CO2=CH2O+CO 1.10E+11 .0 1000.0 - CH2+M=CH2(3)+M 1.00E+13 .0 .0 - H /0./ H2O /0./ C2H2 /0.0/ - CH2(3)+HCO=CH3+CO 1.81E+13 .0 .0 - CH2(3)+CH3O=CH3+CH2O 1.81E+13 .0 .0 - CH2+CH4=2CH3 4.00E+13 .0 .0 - CH2+H2=CH3+H 7.00E+13 .0 .0 - CH2+H2O=CH2(3)+H2O 3.00E+13 .0 .0 - CH2+H=CH2(3)+H 2.00E+14 .0 .0 - CH2+O=H+H+CO 3.00E+13 .0 .0 - CH2+O=H2+CO 7.83E+12 .0 .0 - CH2+O2=CO2+2H 7.83E+12 .0 .0 - CH2+O2=O+CH2O 7.83E+12 .0 .0 - CH2+O2=H2+CO2 7.83E+12 .0 .0 - CH2+O2=H+CO+OH 7.83E+12 .0 .0 - CH2+OH=CH2O+H 3.01E+13 .0 .0 - CH2+H=CH+H2 3.01E+13 .0 .0 - CH2+CO2=CH2O+CO 3.00E+12 .0 .0 - CH2+HO2=CH2O+OH 3.01E+13 .0 .0 - CH2+H2O2=CH3O+OH 3.01E+13 .0 .0 - CH2+HCO=CO+CH3 1.81E+13 .0 .0 - CH2+CH2O=HCO+CH3 1.20E+12 .0 .0 - CH2+O=CH+OH 3.00E+14 .0 11923.0 - CH2O+OH=HCO+H2O 3.43E+09 1.2 -447.0 - CH2O+H=HCO+H2 2.19E+08 1.8 3000.0 - CH2O+M=HCO+H+M 3.31E+16 .0 81000.0 - CH2O+O=HCO+OH 1.80E+13 .0 3080.0 - CH2O+O2=HO2+HCO 1.23E+06 3.0 52000.0 - CH2O+HO2=HCO+H2O2 4.40E+06 2.0 12000.0 - CH+O=C+OH 1.52E+13 .0 4732.0 - CH+O=CO+H 5.70E+13 .0 .0 - CH+O2=CO+OH 3.30E+13 .0 .0 - CH+O2=HCO+O 3.30E+13 .0 .0 - CH+OH=HCO+H 3.00E+13 .0 .0 - CH+OH=C+H2O 4.00E+07 2.0 3000.0 - CH+CO2=HCO+CO 3.40E+12 .0 690.0 - CH+H=C+H2 1.50E+14 .0 .0 - CH+H2O=CH2O+H 1.17E+15 -.8 .0 - CH+H2O=CH2OH 5.71E+12 .0 -755.0 - C+O2=CO+O 2.00E+13 .0 .0 - C+OH=CO+H 5.00E+13 .0 .0 - HCO+O=CO2+H 3.00E+13 .0 .0 - HCO+O2=CO2+OH 3.31E+12 -.4 .0 - HCO+HO2=CO2+OH+H 3.00E+13 .0 .0 - HCO+CH3O=CH3OH+CO 9.04E+13 .0 .0 - 2HCO=CH2O+CO 4.50E+13 .0 .0 - HCO+O2=CO+HO2 3.30E+13 -.4 .0 - HCO+OH=CO+H2O 3.02E+13 .0 .0 - HCO+M=H+CO+M 2.50E+14 .0 16802.0 - HCO+H=CO+H2 2.00E+14 .0 .0 - HCO+O=CO+OH 3.00E+13 .0 .0 - 2HCO=2CO+H2 3.01E+12 .0 .0 - CO+O+M=CO2+M 2.51E+13 .0 -4540.0 - CO+OH=CO2+H 3.09E+11 .0 735.0 - CO+O2=CO2+O 2.51E+12 .0 47690.0 - CO+HO2=CO2+OH 6.03E+13 .0 22950.0 - H2O2+M=OH+OH+M 1.20E+17 .0 45500.0 - H2O2+H=HO2+H2 4.79E+13 .0 7950.0 - H2O2+H=OH+H2O 1.00E+13 .0 3590.0 - H2O2+O=OH+HO2 9.55E+06 2.0 3970.0 - H2O2+O=O2+H2O 9.55E+06 2.0 3970.0 - HO2+H=H2O+O 3.00E+13 .0 1070.0 - HO2+H=H2+O2 6.61E+13 .0 2130.0 - HO2+H=OH+OH 1.40E+14 .0 1073.0 - HO2+OH=H2O+O2 7.50E+12 .0 .0 - HO2+HO2=H2O2+O2 2.00E+12 .0 .0 - H2+OH=H2O+H 2.14E+08 1.5 3430.0 - H2+O2=OH+OH 1.70E+13 .0 47780.0 - H+O2=OH+O 1.91E+14 .0 16440.0 - H+O2+M=HO2+M 3.61E+17 -.7 .0 - H2O /18.6/ CO2 /4.2/ H2 /2.9/ CO /2.1/ - 2H+M=H2+M 1.00E+18 -1.0 .0 - 2H+H2=2H2 9.20E+16 -.6 .0 - 2H+H2O=H2+H2O 6.00E+19 -1.2 .0 - 2H+CO2=H2+CO2 5.49E+20 -2.0 .0 - H+OH+M=H2O+M 2.24E+22 -2.0 .0 - H+O+M=OH+M 6.02E+16 -.6 .0 - H2O /5.0/ - OH+H2O2=H2O+HO2 7.08E+12 .0 1430.0 - OH+OH=O+H2O 1.23E+04 2.6 -1878.0 - O+HO2=OH+O2 1.74E+13 .0 -400.0 - O+H2=OH+H 5.13E+04 2.7 6290.0 - O+O+M=O2+M 6.17E+15 -.5 .0 - O+OH+M=HO2+M 1.00E+17 .0 .0 -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c8h18_egr b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c8h18_egr deleted file mode 100644 index c6e1d748e4..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_c8h18_egr +++ /dev/null @@ -1,754 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIES -H H2 H2O H2O2 HO2 HCO HCCO -O O2 OH CO CO2 CH2O CH4 -CH3 CH3O CH2CO CH2 CH CH3OH CH2OH -CH3CHO CH3CO C2H6 C2H5 C2H4 C2H3 C2H2 -C2H C3H8 C3H6 C3H5 C3H4 C4H3 C4H2 -C4H C4H10 IC4H7 C4H6 C5H10 C6H11 C6H12 -C6H10 IC3H7 IC4H8 IC4H9 PC4H9 SC4H9 -! -IC8H18 IC8H16 IC7H15 -IC7H13 IC4H10 NC3H7 PC4H8 -SC4H8 TC4H9 AC8H17 BC8H17 CC8H17 DC8H17 AC7H14 -CC7H14 NEOC5H11 NEOC5H11O2 NEOC5H11O NEOC5H11O2H NEOC5H10OOH -R1C8H17OO R2C8H17OO C8H16OOH R1C8H16OOHOO R2C8H16OOHOO C8H15O4H2 -C7H14CHO(OOH) C6H13CHO C6H13CO IC6H13 -N2 N N2O NO NO2 AR -END -THERMO -CH3CHO 120186C 2O 1H 4 0G 0300.00 5000.00 1000.00 1 - 0.05868650E+02 0.01079424E+00-0.03645530E-04 0.05412912E-08-0.02896844E-12 2 --0.02264569E+06-0.06012946E+02 0.02505695E+02 0.01336991E+00 0.04671953E-04 3 --0.01128140E-06 0.04263566E-10-0.02124589E+06 0.01335089E+03 4 -CH3CO T 9/92C 2H 3O 1 0G 200.000 6000.00 1000.0 1 - 0.59447731E+01 0.78667205E-02-0.28865882E-05 0.47270875E-09-0.28599861E-13 2 --0.37873075E+04-0.50136751E+01 0.41634257E+01-0.23261610E-03 0.34267820E-04 3 --0.44105227E-07 0.17275612E-10-0.26574529E+04 0.73468280E+01-0.12027167E+04 4 -C3H6 PROPYLENE L 4/85C 3H 6 0 0G 300.000 5000.00 1000.0 1 - 0.67213974E 01 0.14931757E-01-0.49652353E-05 0.72510753E-09-0.38001476E-13 2 --0.92453149E 03-0.12155617E 02 0.14575157E 01 0.21142263E-01 0.40468012E-05 3 --0.16319003E-07 0.70475153E-11 0.10740208E 04 0.17399460E 02 0.24557265E 04 4 -C3H5 SYMMETRIC T 9/96C 3H 5 0 0G 200.000 6000.00 1000.0 1 - 0.70094568D+01 0.13106629D-01-0.46533442D-05 0.74514323D-09-0.44350051D-13 2 - 0.16412909D+05-0.13946114D+02 0.14698036D+01 0.19034365D-01 0.14480425D-04 3 --0.35468652D-07 0.16647594D-10 0.18325831D+05 0.16724114D+02 0.19675772D+05 4 -C3H8 PROPANE L 4/85C 3H 8 0 0G 300.000 5000.00 1000.0 1 - 0.75341368E 01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2 --0.16467516E 05-0.17892349E 02 0.93355381E 00 0.26424579E-01 0.61059727E-05 3 --0.21977499E-07 0.95149253E-11-0.13958520E 05 0.19201691E 02-0.12489986E 05 4 -C3H4 ALLENE L 8/89C 3H 4 0 0G 200.000 6000.00 1000.0 1 - 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 - 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 --0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 -C4H3 L 9/89C 4H 3 0 0G 300.000 5000.000 1000.00 1 - 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 - 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 --0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 -C4H10 62090C 4H 10 0G 0300.00 4000.00 1500.00 1 - 0.01998785E+03 0.01037281E+00-0.09610818E-05-0.04623018E-08 0.08202828E-12 2 --0.02625571E+06-0.08837907E+03-0.02256618E+02 0.05881732E+00-0.04525783E-03 3 - 0.02037115E-06-0.04079458E-10-0.01760233E+06 0.03329595E+03 4 -C4H7 2/14/95 C 4H 7 0 0G 300.000 5000.000 1392.00 1 - 0.90657617E+01 0.19477743E-01-0.73385554E-05 0.12863733E-08-0.85601393E-13 2 - 0.10187905E+05-0.24022063E+02-0.34391326E+01 0.67889035E-01-0.92118162E-04 3 - 0.75423011E-07-0.25411345E-10 0.13278011E+05 0.37956421E+02 0.14593283E+05 4 -IC4H7 CH2=CHCHCH3 C 4H 70 00 0G 300.00 3000.00 1000.00 1 - 0.5521420E+01 0.2683684E-01 -0.1286430E-04 0.3088640E-08 -0.3030856E-12 2 - 0.1198044E+05 -0.4495640E+01 -0.1080514E+01 0.4638686E-01 -0.3464697E-04 3 - 0.1401374E-07 -0.2395040E-11 0.1375538E+05 0.2933150E+02 4 -C5H10 12/52C 5H 10 0 0G 300.000 5000.000 1000.00 1 - 0.12541454E 02 0.23941070E-01-0.77445529E-05 0.11157970E-08-0.57968116E-13 2 --0.87175352E 04-0.39854187E 02 0.17627859E 01 0.38902789E-01 0.58380774E-05 3 --0.30547188E-07 0.13839465E-10-0.48109883E 04 0.19929169E 02-0.25594116E 04 4 -C6H11 2/14/95 C 6H 11 0 0G 300.000 5000.000 1388.00 1 - 1.73781063E+01 2.52715626E-02-8.74710351E-06 1.36884407E-09-7.98569285E-14 2 - 1.33730775E+03-6.77269441E+01-1.78981302E+00 6.71660911E-02-4.34180588E-05 3 - 1.43931014E-08-1.96953043E-12 8.35230470E+03 3.63570478E+01 4 -C6H10 C 6H 10N 0O 0G 300.00 5000.00 1000.00 1 - 0.12656940E+02 0.28236120E-01-0.10406250E-04 0.18530920E-08-0.12592180E-12 2 - 0.39164010E+04-0.38104860E+02-0.94988270E+00 0.60725200E-01-0.30414580E-04 3 --0.35837280E-08 0.64369670E-11 0.79947620E+04 0.33574390E+02 4 -IC3H7 I-L 9/84C 3H 7 0 0G 300.000 5000.00 1000.0 1 - 0.65294638E 01 0.17193288E-01-0.57153220E-05 0.83408080E-09-0.43663532E-13 2 - 0.77179102E 04-0.91399021E 01 0.14461584E 01 0.20988975E-01 0.77172672E-05 3 --0.18481391E-07 0.71269024E-11 0.98206094E 04 0.20108200E 02 0.11221480E 05 4 -IC4H8 5/27/97 THERMC 4H 8 0 0G 300.000 5000.000 1388.000 1 - 1.12258330E+01 1.81795798E-02-6.20348592E-06 9.61444458E-10-5.57088057E-14 2 --7.69983777E+03-3.73306704E+01 9.38433173E-01 3.90547287E-02-2.16437148E-05 3 - 5.87267077E-09-6.14435479E-13-3.74817891E+03 1.91442985E+01 4 -IC4H9 9/19/91 THERMC 4H 9 0 0G 300.000 5000.000 1393.00 1 - 1.22753162E+01 1.95174006E-02-6.68773001E-06 1.03935193E-09-6.03374502E-14 2 - 1.69244882E+03-4.08932742E+01-1.00837472E+00 5.01087003E-02-3.41941210E-05 3 - 1.26025783E-08-1.97552053E-12 6.42407431E+03 3.07281021E+01 4 -IC4H10 9/19/91 THERMC 4H 10 0 0G 300.000 5000.000 1389.00 1 - 1.25733114E+01 2.18926418E-02-7.52538350E-06 1.17205495E-09-6.81446681E-14 2 --2.31696746E+04-4.68044254E+01-1.01277508E+00 5.04683181E-02-3.00502072E-05 3 - 9.15435582E-09-1.15326683E-12-1.80495698E+04 2.74256872E+01 4 -NC3H7 N-L 9/84C 3H 7 0 0G 300.000 5000.00 1000.0 1 - 0.77026987E 01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 - 0.82984336E 04-0.15480180E 02 0.10515518E 01 0.25991980E-01 0.23800540E-05 3 --0.19609569E-07 0.93732470E-11 0.10631863E 05 0.21122559E 02 0.12087447E 05 4 -IC8H18 4/85C 8.H 18. 0. 0.G 300.000 5000.00 1000.00 1 - 0.23503891E 02 0.39657507E-01-0.13128325E-04 0.19592787E-08-0.10658157E-12 2 --0.36518059E 05-0.95243149E 02 0.18952761E 01 0.69645584E-01 0.14661359E-04 3 --0.60905563E-07 0.26589383E-10-0.28789637E 05 0.24422028E 02-0.25107010E 05 4 -IC8H16 12/52C 8.H 16. 0. 0.G 300.000 5000.00 1000.00 1 - 0.20831284E 02 0.38294513E-01-0.12417870E-04 0.17957589E-08-0.93705913E-13 2 --0.20133141E 05-0.79240051E 02 0.26075478E 01 0.64282537E-01 0.92502323E-05 3 --0.51046708E-07 0.23316557E-10-0.13597527E 05 0.21584656E 02-0.99738727E 04 4 -IC7H15 10/83C 7H 15 0 0G 200.000 5000.00 1000.00 1 - 0.12660566E+02 0.47893065E-01-0.19735835E-04 0.37298693E-08-0.26299814E-12 2 --0.64258434E+04-0.34510489E+02 0.10280414E+02 0.70155356E-03 0.15955135E-03 3 --0.20959318E-06 0.83344532E-10-0.36030731E+04-0.10315257E+02 0.52799263E+03 4 -IC6H13 10/83C 6H 13 0 0G 300.000 5000.00 1000.00 1 - 0.12759770E 02 0.37134279E-01-0.14256110E-04 0.25052556E-08-0.16459707E-12 2 --0.35693750E 04-0.36999527E 02 0.23062353E 01 0.50200045E-01 0.79387773E-05 3 --0.41260655E-07 0.18794369E-10 0.10269711E 03 0.20896637E 02 0.30188548E 04 4 -C6H12 2/14/95 C 6.H 12.O 0. 0.G 300.000 5000.000 1 - 1.78337529e+01 2.67377658e-02-9.10036773e-06 1.40819768e-09-8.15124244e-14 2 --1.42062860e+04-6.83818851e+01-1.35275205e+00 6.98655426e-02-4.59408022e-05 3 - 1.56967343e-08-2.21296175e-12-7.34368617e+03 3.53120691e+01 4 -PC4H8 6/83C 4H 8 0 0G 300.000 5000.00 1000.0 1 - 0.20535841E+01 0.34350507E-01-0.15883197E-04 0.33089662E-08-0.25361045E-12 2 --0.21397231E+04 0.15556360E+02 0.11811380E+01 0.30853380E-01 0.50865247E-05 3 --0.24654888E-07 0.11110193E-10-0.17904004E+04 0.21075639E+02-0.06494670E+03 4 -SC4H8 6/83C 4H 8 0 0G 300.000 5000.00 1000.0 1 - 0.20535841E+01 0.34350507E-01-0.15883197E-04 0.33089662E-08-0.25361045E-12 2 --0.21397231E+04 0.15556360E+02 0.11811380E+01 0.30853380E-01 0.50865247E-05 3 --0.24654888E-07 0.11110193E-10-0.17904004E+04 0.21075639E+02-0.06494670E+03 4 -IC7H13 2/10/95 C 7H 13 0 0G 300.000 5000.000 1392.000 1 - 2.06977799E+01 2.93585249E-02-9.99754351E-06 1.54773305E-09-8.96230815E-14 2 --1.23454647E+03-8.35627043E+01-2.01707658E+00 8.08915559E-02-5.43383904E-05 3 - 1.88066108E-08-2.66059253E-12 6.81102828E+03 3.89797235E+01 4 -PC4H9 1/14/95 THERMC 4H 9 0 0G 300.000 5000.000 1395.00 1 - 1.21510082E+01 1.94310717E-02-6.61577950E-06 1.02375136E-09-5.92529707E-14 2 - 3.17231942E+03-3.93425822E+01-4.37779725E-01 4.78972364E-02-3.14023159E-05 3 - 1.09786472E-08-1.62010664E-12 7.68945248E+03 2.86852732E+01 4 -SC4H9 1/14/95 THERMC 4H 9 0 0G 300.000 5000.000 1373.00 1 - 1.18293992E+01 1.94203812E-02-6.55835141E-06 1.00989031E-09-5.82693176E-14 2 - 1.79315973E+03-3.68210535E+01 7.70280143E-01 3.86280904E-02-1.57100260E-05 3 - 7.16860109E-10 7.00801289E-13 6.28812837E+03 2.49106489E+01 4 -TC4H9 9/19/91 THERMC 4H 9 0 0G 300.000 5000.000 1381.00 1 - 9.94382112E+00 2.16693078E-02-7.47001405E-06 1.16578454E-09-6.78791834E-14 2 --4.06100251E+02-2.98153785E+01-2.73729204E+00 4.55390345E-02-2.26390939E-05 3 - 4.56951052E-09-1.55321795E-13 4.65498223E+03 4.04683378E+01 4 -AC8H17 C 8H 17O 0 G 0300.00 5000.00 1000.00 1 - 1.65781E+01 4.79568E-02 -1.58330E-05 2.45887E-09 -1.47904E-13 2 --1.13886E+04 -5.77977E+01 -2.45792E+00 1.00416E-01 -5.52412E-05 3 - 8.18171E-10 7.48841E-12 -6.56307E+03 3.95814E+01 4 -BC8H17 C 8H 17O 0 G 0300.00 5000.00 1000.00 1 - 1.62241E+01 4.79657E-02 -1.57712E-05 2.44271E-09 -1.46688E-13 2 --1.16619E+04 -5.66316E+01 -2.80712E+00 1.03796E-01 -6.59900E-05 3 - 1.23120E-08 3.42374E-12 -6.98775E+03 3.99281E+01 4 -CC8H17 C 8H 17O 0 G 0300.00 5000.00 1000.00 1 - 1.54473E+01 4.88291E-02 -1.61009E-05 2.49663E-09 -1.49924E-13 2 --1.33788E+04 -5.27801E+01 -8.35087E-01 9.07781E-02 -3.96894E-05 3 --1.04780E-08 1.07794E-11 -9.15033E+03 3.11321E+01 4 -DC8H17 C 8H 17O 0 G 0300.00 5000.00 1000.00 1 - 1.65979E+01 4.79226E-02 -1.58133E-05 2.45430E-09 -1.47533E-13 2 --1.27049E+04 -5.83133E+01 -2.57455E+00 1.01220E-01 -5.71585E-05 3 - 2.71860E-09 6.82038E-12 -7.85889E+03 3.96706E+01 4 -AC7H14 12/52C 7H 14 0 0G 298.150 5000.00 1000.00 1 - 0.13952881E+02 0.41712158E-01-0.16157950E-04 0.29187538E-08-0.19958112E-12 2 --0.14853311E+05-0.43649205E+02 0.19140427E+01 0.58601697E-01 0.16939333E-05 3 --0.38140418E-07 0.18157007E-10-0.10616395E+05 0.22793909E+02-0.74928962E+04 4 -CC7H14 12/52C 7H 14 0 0G 298.150 5000.00 1000.00 1 - 0.13952881E+02 0.41712158E-01-0.16157950E-04 0.29187538E-08-0.19958112E-12 2 --0.14853311E+05-0.43649205E+02 0.19140427E+01 0.58601697E-01 0.16939333E-05 3 --0.38140418E-07 0.18157007E-10-0.10616395E+05 0.22793909E+02-0.74928962E+04 4 -NEOC5H11 8/ 8/95 THERMC 5H 11 0 0G 300.000 5000.000 1396.00 1 - 1.66238394E+01 2.27037884E-02-7.71624835E-06 1.19289853E-09-6.90060600E-14 2 --3.96463755E+03-6.44711904E+01-1.58140132E+00 6.57175067E-02-4.68120314E-05 3 - 1.74732793E-08-2.68709925E-12 2.30933742E+03 3.31296742E+01 4 -NEOC5H11O2 7/13/98 C 5H 11O 2 0G 300.000 5000.000 1396.000 1 - 2.02157247e+01 2.45786365e-02-8.41704919e-06 1.30775217e-09-7.59095109e-14 2 --2.31877371e+04-8.01387611e+01 7.30403748e-01 7.05036948e-02-5.02866599e-05 3 - 1.89083885e-08-2.94948183e-12-1.64308023e+04 2.44155402e+01 4 -NEOC5H11O2H 7/13/98 C 5H 12O 2 0G 300.000 5000.000 1399.000 1 - 2.26835440e+01 2.46838700e-02-8.47310667e-06 1.31876182e-09-7.66483771e-14 2 --4.12877712e+04-9.44344738e+01-1.38233642e-01 7.89911468e-02-5.79776533e-05 3 - 2.18789315e-08-3.35549515e-12-3.34973569e+04 2.77192466e+01 4 -NEOC5H11O 7/25/95 C 5H 11O 1 0G 300.000 5000.000 1399.00 1 - 1.91195281e+01 2.30837786e-02-7.83941709e-06 1.21152000e-09-7.00727365e-14 2 --2.15314869e+04-7.85283647e+01-2.41265702e+00 7.56872456e-02-5.73116804e-05 3 - 2.24731318e-08-3.58123651e-12-1.43300707e+04 3.62184819e+01 4 -NEOC5H10OOH 7/13/98 C 5H 11O 2 0G 300.000 5000.000 1398.000 1 - 2.22450472e+01 2.26188828e-02-7.78497419e-06 1.21384469e-09-7.06396166e-14 2 --1.62363251e+04-8.81677091e+01 5.91196875e-01 7.45002878e-02-5.55445714e-05 3 - 2.13010197e-08-3.32171399e-12-8.87531001e+03 2.76174107e+01 4 -R1C8H17OO C 8H 17O 2 G 0300.00 5000.00 1000.00 1 - 2.61790E+01 4.02621E-02 -1.21840E-05 1.77416E-09 -1.01822E-13 2 --3.13354E+04 -1.06205E+02 -1.33130E+00 1.07392E-01 -5.66082E-05 3 --2.14473E-09 8.62014E-12 -2.33465E+04 3.80377E+01 4 -R2C8H17OO C 8H 17O 2 G 0300.00 5000.00 1000.00 1 - 2.62593E+01 4.03680E-02 -1.22510E-05 1.78708E-09 -1.02664E-13 2 --3.33124E+04 -1.07806E+02 2.94226E+00 7.88952E-02 1.36336E-05 3 --7.23591E-08 3.30247E-11 -2.59761E+04 1.82269E+01 4 -C8H16OOH C 8H 17O 2 G 0300.00 5000.00 1000.00 1 - 2.59673E+01 3.94986E-02 -1.17491E-05 1.69063E-09 -9.62759E-14 2 --2.86414E+04 -1.02359E+02 4.63771E+00 7.70682E-02 5.46587E-06 3 --6.02176E-08 2.84759E-11 -2.20723E+04 1.22966E+01 4 -R1C8H16OOHOO C 8H 17O 4 G 0300.00 5000.00 1000.00 1 - 3.12917E+01 3.92720E-02 -1.14955E-05 1.63072E-09 -9.17048E-14 2 --4.28382E+04 -1.25286E+02 7.66149E-01 1.15621E-01 -6.49312E-05 3 - 3.70399E-10 8.77610E-12 -3.41337E+04 3.41493E+01 4 -R2C8H16OOHOO C 8H 17O 4 G 0300.00 5000.00 1000.00 1 - 3.11894E+01 3.96996E-02 -1.17505E-05 1.68813E-09 -9.62085E-14 2 --4.47408E+04 -1.25460E+02 4.88546E+00 8.81941E-02 2.74357E-06 3 --6.72842E-08 3.22758E-11 -3.67468E+04 1.53975E+01 4 -C8H15O4H2 C 8H 17O 4 G 0300.00 5000.00 1000.00 1 - 3.10304E+01 3.86064E-02 -1.11232E-05 1.56165E-09 -8.72809E-14 2 --4.01259E+04 -1.20761E+02 6.53997E+00 8.66547E-02 -6.12155E-06 3 --5.44439E-08 2.74796E-11 -3.28388E+04 9.64038E+00 4 -C7H14CHO(OOH) C 8H 16O 3 G 0300.00 5000.00 1000.00 1 - 2.34007E+01 4.58018E-02 -1.53548E-05 2.41072E-09 -1.46115E-13 2 --5.82798E+04 -8.43852E+01 -1.22819E+00 1.10258E-01 -6.32868E-05 3 - 2.95991E-09 7.38667E-12 -5.15453E+04 4.31889E+01 4 -C6H13CHO C 7H 14O 1 G 0300.00 5000.00 1000.00 1 - 1.98891043e+01 2.71869340e-02-9.27391515e-06 1.43744158e-09-8.33090761e-14 2 --3.97523444e+04-7.60741671e+01 1.37517192e+00 6.65669689e-02-4.04423050e-05 3 - 1.23836270e-08-1.52905857e-12-3.28740986e+04 2.48343934e+01 4 -C6H13CO C 7H 13O 1 G 0300.00 5000.00 1000.00 1 - 1.94783812e+01 2.50466029e-02-8.54861346e-06 1.32557944e-09-7.68503296e-14 2 --2.07923937e+04-7.21995578e+01 2.14479069e+00 6.17863563e-02-3.74134690e-05 3 - 1.13283795e-08-1.36917698e-12-1.43451172e+04 2.23128045e+01 4 -C5H11 T03/97C 5.H 11. 0. 0.G 298.150 5000.00 1000.00 1 - 1.13324106E+01 3.03659897E-02-1.13934480E-05 1.99539733E-09-1.32825012E-13 2 --5.95299959E+03-3.13564905E+01 3.57867617E+00 3.04236365E-02 3.27768270E-05 3 --5.86453147E-08 2.39315107E-11-2.60420265E+03 1.42591121E+01 6.68760000E+03 4 -END -REACTIONS -H+O2=O+OH 5.13E+16 -0.8 16510.0 !1 -H2+O=H+OH 1.82E+10 1.0 8900.0 !2 -H2O+O=OH+OH 6.76E+13 0.0 18350.0 !3 -H2O+H=H2+OH 9.55E+13 0.0 20300.0 !4 -H2O2+OH=H2O+HO2 1.00E+13 0.0 1800.0 !5 -H2O+M=H+OH+M 2.19E+16 0.0 105000.0 !6 - H2O/2.0E+01/ -H+O2+M=HO2+M 1.66E+15 0.0 -1000.0 !7 - H2O/2.1E+01/ CO2/5.0E+00/ CO/2.00E+00/ H2/3.3E+00/ -HO2+O=OH+O2 5.01E+13 0.0 1000.0 !8 -HO2+H=OH+OH 2.51E+14 0.0 1900.0 !9 -HO2+H=H2+O2 2.51E+13 0.0 700.0 !10 -HO2+OH=H2O+O2 5.01E+13 0.0 1000.0 !11 -H2O2+O2=HO2+HO2 3.98E+13 0.0 42640.0 !12 -H2O2(+M)=OH+OH(+M) 3.00E+14 0.0 48500.0 !13 - LOW /2.0E17 0. 48.5E3/ - TROE /1.0 1.0 1.0E8/ - H2/2/ H2O/12/ CO/1.9/ CO2/3.8/ -H2O2+H=HO2+H2 1.70E+12 0.0 3750.0 !14 -O+H+M=OH+M 1.00E+16 0.0 0.0 !15 -O2+M=O+O+M 5.13E+15 0.0 115000.0 !16 -H2+M=H+H+M 2.19E+14 0.0 96000.0 !17 - H2O/6.0E+00/ H/2.0E+00/ H2/3.0E+00/ -CO+OH=CO2+H 1.51E+07 1.3 -770.0 !18 -CO+HO2=CO2+OH 1.51E+14 0.0 23650.0 !19 -CO+O+M=CO2+M 5.89E+15 0.0 4100.0 !20 -CO2+O=CO+O2 2.75E+12 0.0 43830.0 !21 -HCO+OH=CO+H2O 1.00E+14 0.0 0.0 !22 -HCO+M=H+CO+M 1.45E+14 0.0 19000.0 !23 -HCO+H=CO+H2 2.00E+14 0.0 0.0 !24 -HCO+O=CO+OH 1.00E+14 0.0 0.0 !25 -!HCO+HO2=CH2O+O2 1.20E+13 0.0 3000.0 !26 -CH2O+O2=HCO+HO2 6.200E+13 0.0 37000.0 ! -HCO+O2=CO+HO2 3.98E+12 0.0 0.0 !27 -CH2O+M=HCO+H+M 3.31E+16 0.0 81000.0 !28 -CH2O+OH=HCO+H2O 3.59E+11 0.0 170.0 !29 -CH2O+H=HCO+H2 3.31E+14 0.0 10500.0 !30 -CH2O+O=HCO+OH 5.01E+13 0.0 4600.0 !31 -CH2O+HO2=HCO+H2O2 2.00E+11 0.0 8000.0 !32 -CH4+M=CH3+H+M 1.41E+17 0.0 88400.0 !33 -CH4+H=CH3+H2 1.26E+14 0.0 11900.0 !34 -CH4+OH=CH3+H2O 3.47E+03 3.1 2000.0 !35 -CH4+O=CH3+OH 2.14E+06 2.2 6480.0 !36 -CH4+HO2=CH3+H2O2 2.00E+13 0.0 18000.0 !37 -CH3+HO2=CH3O+OH 3.64E+13 0.0 0.0 !38 3.24 -CH4+CH2=CH3+CH3 4.00E+12 0.00 -570.0 ! -CH3+OH=CH2O+H2 3.98E+12 0.0 0.0 !39 -CH3+O=CH2O+H 1.29E+14 0.0 2000.0 !40 -CH3+O2=CH3O+O 3.79E+13 0.0 30000.0 !41 -CH3+O2=CH2O+OH 4.80E+10 0.0 9000.0 ! -CH2O+CH3=CH4+HCO 1.00E+10 0.5 6000.0 !42 -CH3+HCO=CH4+CO 3.02E+11 0.5 0.0 !43 -CH3+HO2=CH4+O2 1.00E+12 0.0 400.0 !44 -CH3O+M=CH2O+H+M 5.01E+13 0.0 21000.0 !45 -CH3O+O2=CH2O+HO2 7.59E+10 0.0 2700.0 !46 -!CH3+CH3 = C2H6 2.70D+53 -12.0 19400.0 !47 -CH3+CH3 = C2H6 2.02E+16 -0.97 620.0 ! -C2H6+CH3=C2H5+CH4 5.50E-01 4.0 8280.0 !48 -C2H6+H=C2H5+H2 5.37E+02 3.5 5200.0 !49 -C2H6+OH=C2H5+H2O 8.71E+09 1.1 1810.0 !50 -C2H6+O=C2H5+OH 1.12E+14 0.0 7850.0 !51 -C2H5+M=C2H4+H+M 2.00E+15 0.0 3000.0 !52 -C2H5+O2=C2H4+HO2 1.00E+12 0.0 5000.0 !53 -C2H4+C2H4=C2H5+C2H3 5.01E+14 0.0 64700.0 !54 -C2H4+M=C2H2+H2 9.33E+16 0.0 77200.0 !55 -C2H4+M=C2H3+H+M 6.31E+18 0.0 108720.0 !56 -C2H4+O=CH3+HCO 3.31E+12 0.0 1130.0 !57 -C2H4+O=CH2O+CH2 2.51E+13 0.0 5000.0 !58 -C2H4+H=C2H3+H2 1.51E+07 2.0 6000.0 !59 -C2H4+OH=C2H3+H2O 4.79E+12 0.0 1230.0 !60 -C2H4+OH=CH3+CH2O 2.00E+12 0.0 960.0 !61 -C2H3+M=C2H2+H+M 7.94E+14 0.0 31500.0 !62 -C2H3+O2=C2H2+HO2 1.00E+12 0.0 10000.0 !63 -C2H2+M=C2H+H+M 1.00E+14 0.0 114000.0 !64 -C2H2+O2=HCO+HCO 3.98E+12 0.0 28000.0 !65 -C2H2+H=C2H+H2 2.00E+14 0.0 19000.0 !66 -C2H2+OH=C2H+H2O 6.03E+12 0.0 7000.0 !67 -C2H2+OH=CH2CO+H 3.24E+11 0.0 200.0 !68 -C2H2+O=C2H+OH 3.24E+15 -0.6 17000.0 !69 -C2H2+O=CH2+CO 6.76E+13 0.0 4000.0 !70 -C2H+O2=HCO+CO 1.00E+13 0.0 7000.0 !71 -C2H+O=CO+CH 5.01E+13 0.0 0.0 !72 -CH2+O2=HCO+OH 1.00E+14 0.0 3700.0 !73 -CH2+O=CH+OH 1.91E+11 0.7 25000.0 !74 -CH2+H=CH+H2 2.69E+11 0.7 25700.0 !75 -CH2+OH=CH+H2O 2.69E+11 0.7 25700.0 !76 -CH+O2=CO+OH 1.35E+11 0.7 25700.0 !77 -CH+O2=HCO+O 1.00E+13 0.0 0.0 !78 -CH3OH+M=CH3+OH+M 3.02E+17 0.0 80000.0 !79 -CH3OH+OH=CH2OH+H2O 3.98E+12 0.0 1370.0 !80 -CH3OH+O=CH2OH+OH 1.70E+12 0.0 2290.0 !81 -CH3OH+H=CH2OH+H2 3.02E+13 0.0 7000.0 !82 -CH3OH+H=CH3+H2O 5.25E+12 0.0 5340.0 !83 -CH3OH+CH3=CH2OH+CH4 1.82E+11 0.0 9800.0 !84 -CH3OH+HO2=CH2OH+H2O2 6.31E+12 0.0 19360.0 !85 -CH2OH+M=CH2O+H+M 2.51E+13 0.0 29000.0 !86 -CH2OH+O2=CH2O+HO2 8.31E+11 0.0 0.0 !87 -C2H2+C2H2=C4H3+H 1.00E+13 0.0 45000.0 !88 -C4H3+M=C4H2+H+M 1.00E+16 0.0 60000.0 !89 -C2H2+C2H=C4H2+H 3.98E+13 0.0 0.0 !90 -C4H2+M=C4H+H+M 3.47E+17 0.0 80000.0 !91 -C2H3+H=C2H2+H2 2.00E+13 0.0 2500.0 !92 -C3H8=CH3+C2H5 1.70E+16 0.0 84840.0 !93 -CH3+C3H8=CH4+IC3H7 1.10E+15 0.0 25140.0 !94 -CH3+C3H8=CH4+NC3H7 1.10E+15 0.0 25140.0 !95 -H+C3H8=H2+IC3H7 8.71E+06 2.0 5000.0 !96 -H+C3H8=H2+NC3H7 5.62E+07 2.0 7700.0 !97 -IC3H7=H+C3H6 6.31E+13 0.0 36900.0 !98 -IC3H7=CH3+C2H4 2.00E+10 0.0 29500.0 !99 -NC3H7=CH3+C2H4 9.55E+13 0.0 31000.0 !100 -NC3H7=H+C3H6 1.26E+14 0.0 37000.0 !101 -IC3H7+C3H8=NC3H7+C3H8 3.02E+10 0.0 12900.0 !102 -C2H3+C3H8=C2H4+IC3H7 1.00E+11 0.0 10400.0 !103 -C2H3+C3H8=C2H4+NC3H7 1.00E+11 0.0 10400.0 !104 -C2H5+C3H8=C2H6+IC3H7 1.00E+11 0.0 10400.0 !105 -C2H5+C3H8=C2H6+NC3H7 1.00E+11 0.0 10400.0 !106 -C3H8+O=IC3H7+OH 2.81E+13 0.0 5200.0 !107 -C3H8+O=NC3H7+OH 1.12E+14 0.0 7850.0 !108 -C3H8+OH=IC3H7+H2O 4.79E+08 1.4 850.0 !109 -C3H8+OH=NC3H7+H2O 5.75E+08 1.4 850.0 !110 -C3H8+HO2=IC3H7+H2O2 3.39E+12 0.0 17000.0 !111 -C3H8+HO2=NC3H7+H2O2 1.12E+13 0.0 19400.0 !112 -C3H6+O=C2H4+CH2O 6.76E+04 2.6 -1130.0 !113 -IC3H7+O2=C3H6+HO2 1.00E+12 0.0 5000.0 !114 -NC3H7+O2=C3H6+HO2 1.00E+12 0.0 5000.0 !115 -C3H8+O2=IC3H7+HO2 3.98E+13 0.0 47500.0 !116 -C3H8+O2=NC3H7+HO2 3.98E+13 0.0 47500.0 !117 -C3H6+OH=C2H5+CH2O 1.00E+12 0.0 0.0 !118 -C3H6+O=C2H5+HCO 6.76E+04 2.6 -1130.0 !119 -C3H6+OH=CH3+CH3CHO 1.00E+12 0.0 0.0 !120 -C3H6+O=CH3+CH3CO 6.67E+04 2.6 -1130.0 !121 -CH3CHO+H=CH3CO+H2 3.98E+13 0.0 4200.0 !122 -CH3CHO+OH=CH3CO+H2O 1.00E+13 0.0 0.0 !123 -CH3CHO+O=CH3CO+OH 5.01E+12 0.0 1790.0 !124 -CH3CHO+CH3=CH3CO+CH4 1.73E+12 0.0 8440.0 !125 -CH3CHO+HO2=CH3CO+H2O2 1.70E+12 0.0 10700.0 !126 1.70 -CH3CHO=CH3+HCO 7.08E+15 0.0 81780.0 !127 -CH3CHO+O2=CH3CO+HO2 2.00E+13 0.5 42200.0 !128 -CH3CO+M=CH3+CO+M 4.37E+15 0.0 10500.0 !129 -C3H6+H=C3H5+H2 5.01E+12 0.0 1500.0 !130 -C3H6+CH3=C3H5+CH4 1.58E+12 0.0 8800.0 !131 -C3H6+C2H5=C3H5+C2H6 1.00E+12 0.0 9800.0 !132 -C3H6+OH=C3H5+H2O 2.00E+11 0.0 3060.0 !133 -C3H8+C3H5=IC3H7+C3H6 2.00E+11 0.0 16100.0 !134 -C3H8+C3H5=NC3H7+C3H6 7.94E+11 0.0 20500.0 !135 -C3H5=C3H4+H 3.98E+13 0.0 70000.0 !136 -C3H5=C2H2+CH3 2.397E+48 -9.90 8.208E+04 -C3H5+O2=C3H4+HO2 6.03E+11 0.0 10000.0 !137 10000. -PC4H8=C3H5+CH3 1.51E+19 -1.0 73400.0 !138 -PC4H8=C2H3+C2H5 1.00E+19 -1.0 96770.0 !139 -PC4H8+O=CH3CHO+C2H4 1.29E+13 0.0 850.0 !140 -PC4H8+O=CH3CO+C2H5 1.29E+13 0.0 850.0 !141 -PC4H8+OH=CH3CHO+C2H5 1.00E+11 0.0 0.0 !142 -PC4H8+OH=CH3CO+C2H6 1.00E+10 0.0 0.0 !143 -C3H4+O=CH2O+C2H2 1.00E+12 0.0 0.0 !144 -C3H4+O=HCO+C2H3 1.00E+12 0.0 0.0 !145 -C3H4+OH=CH2O+C2H3 1.00E+12 0.0 0.0 !146 -C3H4+OH=HCO+C2H4 1.00E+12 0.0 0.0 !147 -C3H6=C3H5+H 1.00E+13 0.0 78000.0 !148 -C2H2+O=HCCO+H 3.55E+04 2.7 1390.0 !149 -CH2CO+H=CH3+CO 1.10E+13 0.0 3400.0 !150 -CH2CO+O=HCO+HCO 1.00E+13 0.0 2400.0 !151 -CH2CO+OH=CH2O+HCO 2.82E+13 0.0 0.0 !152 -CH2CO+M=CH2+CO+M 2.00E+16 0.0 60000.0 !153 -CH2CO+O=HCCO+OH 5.01E+13 0.0 8000.0 !154 -CH2CO+OH=HCCO+H2O 7.59E+12 0.0 3000.0 !155 -CH2CO+H=HCCO+H2 7.59E+13 0.0 8000.0 !156 -HCCO+OH=HCO+HCO 1.00E+13 0.0 0.0 !157 -HCCO+H=CH2+CO 5.01E+13 0.0 0.0 !158 -HCCO+O=HCO+CO 3.39E+13 0.0 2000.0 !159 -C3H6=C2H3+CH3 6.31E+15 0.0 85800.0 !160 -C3H5+H=C3H4+H2 1.00E+13 0.0 0.0 !161 -C3H5+CH3=C3H4+CH4 1.00E+12 0.0 0.0 !162 -C2H6+O2=C2H5+HO2 1.00E+13 0.0 51000.0 !163 -C2H6+HO2=C2H5+H2O2 1.12E+13 0.0 19400.0 !164 -CH3+C2H3=CH4+C2H2 1.00E+12 0.0 0.0 !165 -CH3+C2H5=CH4+C2H4 7.94E+11 0.0 0.0 !166 -C2H5+C3H5=C3H6+C2H4 1.26E+12 0.0 0.0 !167 -C2H5+C2H5=C2H6+C2H4 5.01E+11 0.0 0.0 !168 -CH3OH+CH2O=CH3O+CH3O 1.55E+12 0.0 79570.0 !169 -CH2O+CH3O=CH3OH+HCO 6.03E+11 0.0 3300.0 !170 -CH4+CH3O=CH3OH+CH3 2.00E+11 0.0 7000.0 !171 -C2H6+CH3O=CH3OH+C2H5 3.02E+11 0.0 7000.0 !172 -C3H8+CH3O=CH3OH+IC3H7 3.02E+11 0.0 7000.0 !173 -C3H8+CH3O=CH3OH+NC3H7 3.02E+11 0.0 7000.0 !174 -C4H10=C2H5+C2H5 2.00E+16 0.0 81300.0 !175 -C4H10=NC3H7+CH3 1.00E+17 0.0 85400.0 !176 -C4H10+O2=PC4H9+HO2 2.51E+13 0.0 49000.0 !177 -C4H10+O2=SC4H9+HO2 3.98E+13 0.0 47600.0 !178 -C4H10+H=PC4H9+H2 5.62E+07 2.0 7700.0 !179 -C4H10+H=SC4H9+H2 1.74E+07 2.0 5000.0 !180 -C4H10+OH=PC4H9+H2O 8.71E+09 1.1 1810.0 !181 -C4H10+OH=SC4H9+H2O 2.57E+09 1.3 700.0 !182 -C4H10+O=PC4H9+OH 1.12E+14 0.0 7850.0 !183 -C4H10+O=SC4H9+OH 5.62E+13 0.0 5200.0 !184 -C4H10+CH3=PC4H9+CH4 1.29E+12 0.0 11600.0 !185 -C4H10+CH3=SC4H9+CH4 7.94E+11 0.0 9500.0 !186 -C4H10+C2H3=PC4H9+C2H4 1.00E+12 0.0 18000.0 !187 -C4H10+C2H3=SC4H9+C2H4 7.94E+11 0.0 16800.0 !188 -C4H10+C2H5=PC4H9+C2H6 1.00E+11 0.0 13400.0 !189 -C4H10+C2H5=SC4H9+C2H6 1.00E+11 0.0 10400.0 !190 -C4H10+C3H5=PC4H9+C3H6 7.94E+11 0.0 20500.0 !191 -C4H10+C3H5=SC4H9+C3H6 3.16E+11 0.0 16400.0 !192 -C4H10+HO2=PC4H9+H2O2 1.12E+13 0.0 19400.0 !193 -C4H10+HO2=SC4H9+H2O2 6.76E+12 0.0 17000.0 !194 -C4H10+CH3O=PC4H9+CH3OH 3.02E+11 0.0 7000.0 !195 -C4H10+CH3O=SC4H9+CH3OH 6.03E+11 0.0 7000.0 !196 -PC4H9=C2H5+C2H4 2.51E+13 0.0 28800.0 !197 -PC4H9=PC4H8+H 1.26E+13 0.0 38600.0 !198 -PC4H9+O2=PC4H8+HO2 1.00E+12 0.0 2000.0 !199 -SC4H9=SC4H8+H 5.01E+12 0.0 37900.0 !200 -SC4H9=PC4H8+H 2.00E+13 0.0 40400.0 !201 -!SC4H9=C3H6+CH3 2.00E+14 0.0 33200.0 !202 -SC4H9=C3H6+CH3 2.232E+17 -1.40 30830.0 !202 -SC4H9+O2=PC4H8+HO2 1.00E+12 0.0 4500.0 !203 -SC4H9+O2=SC4H8+HO2 2.00E+12 0.0 4250.0 !204 -PC4H8=IC4H7+H 4.07E+18 -1.0 97350.0 !205 -SC4H8=IC4H7+H 4.07E+18 -1.0 97350.0 !206 -PC4H8+H=IC4H7+H2 5.01E+13 0.0 3900.0 !207 -SC4H8+H=IC4H7+H2 5.01E+13 0.0 3800.0 !208 -PC4H8+OH=IC4H7+H2O 1.41E+13 0.0 3060.0 !209 -SC4H8+OH=IC4H7+H2O 2.29E+13 0.0 3060.0 !210 -PC4H8+CH3=IC4H7+CH4 1.00E+11 0.0 7300.0 !211 -SC4H8+CH3=IC4H7+CH4 1.00E+11 0.0 8200.0 !212 -PC4H8+O=C3H6+CH2O 5.01E+12 0.0 0.0 !213 -SC4H8+O=IC3H7+HCO 6.03E+12 0.0 0.0 !214 -SC4H8+O=C2H4+CH3CHO 1.00E+12 0.0 0.0 !215 -PC4H8+OH=NC3H7+CH2O 1.51E+12 0.0 0.0 !216 -SC4H8+OH=C2H5+CH3CHO 3.02E+12 0.0 0.0 !217 -IC4H7=C4H6+H 1.20E+14 0.0 49300.0 !218 -IC4H7=C2H4+C2H3 1.00E+11 0.0 37000.0 !219 -IC4H7+O2=C4H6+HO2 1.00E+11 0.0 0.0 !220 -IC4H7+H=C4H6+H2 3.16E+13 0.0 0.0 !221 -IC4H7+C2H3=C4H6+C2H4 3.98E+12 0.0 0.0 !222 -IC4H7+C2H5=C4H6+C2H6 3.98E+12 0.0 0.0 !223 -IC4H7+C2H5=PC4H8+C2H4 5.01E+11 0.0 0.0 !224 -IC4H7+C2H5=SC4H8+C2H4 5.01E+11 0.0 0.0 !225 -IC4H7+C3H5=C4H6+C3H6 6.31E+12 0.0 0.0 !226 -C4H6=C2H3+C2H3 3.98E+19 -1.0 98150.0 !227 -C4H6+OH=C2H5+CH2CO 1.00E+12 0.0 0.0 !228 -C4H6+OH=C3H5+CH2O 1.00E+12 0.0 0.0 !229 -C4H6+OH=C2H3+CH3CHO 1.00E+12 0.0 0.0 !230 -C4H6+O=C2H4+CH2CO 1.00E+12 0.0 0.0 !231 -C4H6+O=C3H4+CH2O 1.00E+12 0.0 0.0 !232 -C2H3+C2H4=C4H6+H 5.01E+11 0.0 7300.0 !233 -C5H10=CH3+IC4H7 1.00E+19 -1.0 81550.0 !234 -C5H10+O=PC4H8+CH2O 8.51E+12 0.0 0.0 !235 -C5H10+O=C3H6+CH3CHO 8.51E+12 0.0 0.0 !236 -C5H10+OH=PC4H9+CH2O 1.00E+12 0.0 0.0 !237 -C5H10+OH=NC3H7+CH3CHO 1.00E+12 0.0 0.0 !238 -C2H5+H=CH3+CH3 3.16E+13 0.0 0.0 !239 -CH3OH+O2=CH2OH+HO2 3.98E+13 0.0 50900.0 !240 -C2H4+O2=C2H3+HO2 3.98E+13 0.0 61500.0 !241 -C2H4+CH3=C2H3+CH4 1.00E+13 0.0 13000.0 !242 -C3H6+O2=C3H5+HO2 1.00E+14 0.0 39000.0 !243 -! forward and backward -IC8H18=TC4H9+IC4H9 2.00E+16 0.0 78000.0 !244 -! REV /1.00E+12 0.0 0.0 / -IC8H18=IC3H7+NEOC5H11 2.00E+16 0.0 78000.0 !245 2.00E+16 -! REV /1.00E+12 0.0 0.0 / -IC8H18+H=AC8H17+H2 8.51E+07 2.0 7700.0 !246 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+H=BC8H17+H2 8.91E+07 2.0 5000.0 !247 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+H=CC8H17+H2 1.26E+13 0.0 7300.0 !248 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+H=DC8H17+H2 5.62E+07 2.0 7700.0 !249 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O=AC8H17+OH 1.51E+13 0.0 7850.0 !250 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O=BC8H17+OH 4.82E+13 0.0 5200.0 !251 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O=CC8H17+OH 1.00E+13 0.0 3280.0 !252 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O=DC8H17+OH 1.00E+13 0.0 7850.0 !253 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+OH=AC8H17+H2O 1.29E+10 1.1 1810.0 !254 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+OH=BC8H17+H2O 1.29E+09 1.3 700.0 !255 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+OH=CC8H17+H2O 1.95E+12 0.0 440.0 !256 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+OH=DC8H17+H2O 8.71E+09 1.1 1810.0 !257 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O2=AC8H17+HO2 3.72E+13 0.0 49000.0 !258 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O2=BC8H17+HO2 2.00E+13 0.0 48000.0 !259 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O2=CC8H17+HO2 2.00E+12 0.0 46000.0 !260 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+O2=DC8H17+HO2 2.51E+13 0.0 49000.0 !261 -! REV /1.00E+12 0.0 30000.0 / -IC8H18+HO2=AC8H17+H2O2 1.70E+13 0.0 19400.0 !262 -! REV /1.00E+12 0.0 0.0 / -IC8H18+HO2=BC8H17+H2O2 3.39E+12 0.0 17000.0 !263 -! REV /1.00E+12 0.0 0.0 / -IC8H18+HO2=CC8H17+H2O2 2.02E+12 0.0 14400.0 !264 -! REV /1.00E+12 0.0 0.0 / -IC8H18+HO2=DC8H17+H2O2 1.12E+13 0.0 19400.0 !265 -! REV /1.00E+12 0.0 0.0 / -IC8H18+CH3=AC8H17+CH4 1.17E+13 0.0 11600.0 !266 -! REV /1.00E+12 0.0 0.0 / -IC8H18+CH3=BC8H17+CH4 2.40E+12 0.0 9500.0 !267 -! REV /1.00E+12 0.0 0.0 / -IC8H18+CH3=CC8H17+CH4 2.00E+12 0.0 7900.0 !268 -! REV /1.00E+12 0.0 0.0 / -IC8H18+CH3=DC8H17+CH4 7.76E+12 0.0 11600.0 !269 -! REV /1.00E+12 0.0 0.0 / -AC8H17=AC7H14+CH3 4.00E+13 0.0 31000.0 !270 -! REV /6.31E+09 0.0 7000.0 / -AC8H17=IC4H8+IC4H9 1.09E+13 0.0 27600.0 !271 1.29 -! REV /1.00E+11 0.0 8000.0 / -BC8H17=CC7H14+CH3 1.00E+13 0.0 31000.0 !272 1.0 -! REV /6.31E+10 0.0 7000.0 / -CC8H17=IC4H8+IC4H9 1.01E+13 0.0 30700.0 !273 -! REV /1.00E+11 0.0 8000.0 / -CC8H17=IC8H16+H 1.00E+13 0.0 38000.0 !274 -! REV /1.00E+10 0.0 1500.0 / -DC8H17=AC7H14+CH3 1.26E+13 0.0 32800.0 !275 -! REV /6.31E+09 0.0 7000.0 / -DC8H17=C3H6+NEOC5H11 3.29E+13 0.0 28700.0 !276 1.29 -! REV /1.00E+10 0.0 1500.0 / -DC8H17=IC8H16+H 3.31E+13 0.0 36000.0 !277 -! REV /1.00E+10 0.0 1500.0 / -AC8H17+O2=IC8H16+HO2 1.51E+10 0.0 10000.0 !278 -! REV /2.00E+11 0.0 20000.0 / -BC8H17+O2=IC8H16+HO2 1.00E+10 0.0 10000.0 !279 -! REV /2.00E+11 0.0 20000.0 / -CC8H17+O2=IC8H16+HO2 1.00E+10 0.0 10000.0 !280 -! REV /2.00E+11 0.0 20000.0 / -DC8H17+O2=IC8H16+HO2 1.00E+10 0.0 10000.0 !281 -! REV /2.00E+11 0.0 20000.0 / -IC8H16+O=IC4H8+IC4H7+OH 2.82E+13 0.0 5200.0 !282 -IC8H16+OH=IC4H8+IC4H7+H2O 1.29E+09 1.3 700.0 !283 -IC8H16+O=IC7H15+HCO 1.00E+11 0.0 0.0 !284 -! REV /1.00E+10 0.0 30000.0 / -IC7H15=IC4H8+IC3H7 2.51E+13 0.0 28000.0 !285 -! REV /3.98E+10 0.0 6900.0 / -IC7H15=AC7H14+H 3.98E+13 0.0 40000.0 !286 -! REV /1.58E+13 0.0 1200.0 / -IC7H15=TC4H9+C3H6 2.51E+13 0.0 28200.0 !287 -! REV /1.20E+11 0.0 8000.0 / -IC7H15=CC7H14+H 3.98E+13 0.0 40400.0 !288 -! REV /1.58E+13 0.0 1200.0 / -AC7H14+H=IC7H13+H2 2.82E+13 0.0 4000.0 !289 -! REV /1.00E+12 0.0 14000.0 / -CC7H14+H=IC7H13+H2 5.62E+13 0.0 4000.0 !290 -! REV /1.00E+12 0.0 14000.0 / -AC7H14+O=IC7H13+OH 5.13E+05 2.6 -1100.0 !291 -! REV /1.41E+12 0.0 30000.0 / -CC7H14+O=IC7H13+OH 5.13E+05 2.6 -1100.0 !292 -! REV /1.41E+12 0.0 30000.0 / -AC7H14+OH=IC7H13+H2O 1.35E+14 0.0 3100.0 !293 -! REV /1.00E+13 0.0 27000.0 / -CC7H14+OH=IC7H13+H2O 1.35E+14 0.0 3100.0 !294 14 -! REV /1.00E+13 0.0 27000.0 / -AC7H14+O=IC6H13+HCO 2.00E+11 0.0 0.0 !295 -! REV /1.00E+12 0.0 30000.0 / -CC7H14+O=NEOC5H11+CH3CO 1.00E+12 0.0 0.0 !296 -! REV /1.00E+12 0.0 30000.0 / -AC7H14+OH=IC6H13+CH2O 1.00E+11 0.0 0.0 !297 -! REV /5.01E+12 0.0 27000.0 / -AC7H14+OH=NEOC5H11+CH3CHO 1.00E+12 0.0 0.0 !298 -! REV /1.00E+12 0.0 27000.0 / -IC8H16=IC4H7+TC4H9 2.51E+16 0.0 71000.0 !299 -! REV /1.00E+13 0.0 0.0 / -IC8H16=C6H11+C2H5 2.51E+16 0.0 71000.0 !300 -! REV /1.00E+13 0.0 0.0 / -AC7H14=IC4H7+IC3H7 5.01E+16 0.0 71000.0 !301 -! REV /1.00E+13 0.0 0.0 / -AC7H14=TC4H9+C3H5 2.51E+16 0.0 71000.0 !302 -! REV /1.00E+13 0.0 0.0 / -CC7H14=C6H11+CH3 2.51E+16 0.0 71000.0 !303 16 -! REV /1.00E+13 0.0 0.0 / -IC8H16+OH=IC7H15+CH2O 1.00E+11 0.0 0.0 !304 -! REV /1.00E+12 0.0 0.0 / -IC7H13=IC4H8+C3H5 5.01E+13 0.0 30000.0 !305 -! REV /1.26E+11 0.0 17000.0 / -IC7H13=IC4H7+C3H6 5.01E+13 0.0 30000.0 !306 -! REV /1.26E+11 0.0 17000.0 / -IC7H13=C6H10+CH3 2.00E+14 0.0 32800.0 !307 -! REV /6.46E+11 0.0 9100.0 / -IC6H13=IC3H7+C3H6 2.51E+13 0.0 28200.0 !308 -! REV /3.98E+10 0.0 6900.0 / -IC6H13=TC4H9+C2H4 2.51E+13 0.0 28800.0 !309 -! REV /3.98E+10 0.0 6900.0 / -IC6H13=IC4H9+C2H4 2.51E+13 0.0 28800.0 !310 -! REV /3.98E+10 0.0 6900.0 / -C6H11=C3H5+C3H6 2.51E+13 0.0 30000.0 !311 -! REV /6.31E+10 0.0 17000.0 / -C6H11=C6H10+H 1.26E+14 0.0 49300.0 !312 -! REV /7.94E+12 0.0 1200.0 / -C6H11+O2=C6H10+HO2 1.00E+11 0.0 0.0 !313 -! REV /1.00E+11 0.0 17000.0 / -C6H10=C3H5+C3H5 5.07E+15 0.0 72800.0 !314 -! REV /6.31E+12 0.0 0.0 / -NEOC5H11=IC4H8+CH3 1.00E+11 0.0 26000.0 !315 -! REV /1.00E+11 0.0 7200.0 / -IC4H10=IC3H7+CH3 2.00E+17 0.0 83400.0 !316 -! REV /1.58E+13 0.0 0.0 / -IC4H10=TC4H9+H 1.00E+15 0.0 83400.0 !317 -! REV /1.00E+11 0.0 0.0 / -IC4H10=IC4H9+H 1.00E+15 0.0 83400.0 !318 -! REV /1.00E+11 0.0 0.0 / -IC4H10+H=TC4H9+H2 1.26E+14 0.0 7300.0 !319 -! REV /1.00E+12 0.0 16000.0 / -IC4H10+H=IC4H9+H2 1.00E+14 0.0 8400.0 !320 -! REV /3.16E+12 0.0 15700.0 / -IC4H10+OH=TC4H9+H2O 1.95E+12 0.0 440.0 !321 -! REV /3.98E+12 0.0 22000.0 / -IC4H10+OH=IC4H9+H2O 4.90E+03 0.0 -700.0 !322 -! REV /8.91E+03 3.0 20800.0 / -IC4H10+O=TC4H9+OH 1.10E+13 0.0 3280.0 !323 -! REV /2.00E+12 0.0 9600.0 / -IC4H10+O=IC4H9+OH 3.16E+13 0.0 5760.0 !324 -! REV /2.00E+12 0.0 9600.0 / -IC4H10+CH3=TC4H9+CH4 1.00E+11 0.0 7900.0 !325 -! REV /2.00E+11 0.0 21000.0 / -IC4H10+CH3=IC4H9+CH4 8.91E+11 0.0 10340.0 !326 -! REV /2.00E+11 0.0 15000.0 / -IC4H10+HO2=TC4H9+H2O2 3.16E+12 0.0 14400.0 !327 -! REV /3.16E+12 0.0 7400.0 / -IC4H10+HO2=IC4H9+H2O2 1.70E+13 0.0 19400.0 !328 -! REV /3.16E+12 0.0 7400.0 / -IC4H10+O2=TC4H9+HO2 2.00E+12 0.0 46000.0 !329 -! REV /2.00E+12 0.0 2000.0 / -IC4H10+O2=IC4H9+HO2 3.72E+13 0.0 49000.0 !330 -! REV /2.00E+12 0.0 2000.0 / -IC4H10+C2H5=TC4H9+C2H6 1.00E+11 0.0 7900.0 !331 -! REV /3.02E+11 0.0 21000.0 / -IC4H10+C2H5=IC4H9+C2H6 1.51E+12 0.0 10400.0 !332 -! REV /3.16E+11 0.0 12300.0 / -IC4H9=C3H6+CH3 1.00E+14 0.0 32800.0 !333 -! REV /3.16E+11 0.0 9100.0 / -IC4H9=IC4H8+H 3.31E+14 0.0 36000.0 !334 -! REV /1.00E+13 0.0 1200.0 / -TC4H9=IC4H8+H 1.00E+15 0.0 43600.0 !335 -! REV /3.16E+13 0.0 1500.0 / -TC4H9=C3H6+CH3 1.58E+15 0.0 46300.0 !336 -! REV /1.00E+11 0.0 7000.0 / -TC4H9+O2=IC4H8+HO2 1.00E+12 0.0 5000.0 !337 -! REV /2.00E+11 0.0 17500.0 / -IC4H9+O2=IC4H8+HO2 1.00E+12 0.0 5000.0 !338 -! REV /2.00E+11 0.0 17500.0 / -IC4H8=C3H5+CH3 1.51E+19 -1.0 73400.0 !339 -! REV /3.98E+12 0.0 0.0 / -IC4H8=IC4H7+H 1.00E+17 0.0 88000.0 !340 -! REV /2.00E+13 0.0 0.0 / -IC4H8+H=IC4H7+H2 1.00E+13 0.0 3800.0 !341 -! REV /3.02E+13 0.0 25000.0 / -IC4H8+O=IC4H7+OH 2.51E+05 2.6 -1130.0 !342 -! REV /7.08E+11 0.0 29900.0 / -IC4H8+OH=IC4H7+H2O 1.91E+12 0.0 1230.0 !343 -! REV /4.79E+12 0.0 26470.0 / -IC4H8+O=IC3H7+HCO 7.24E+05 2.3 -1050.0 !344 -! REV /2.00E+05 2.3 80280.0 / -IC4H8+OH=IC3H7+CH2O 1.51E+12 0.0 0.0 !345 -! REV /1.95E+13 0.0 13230.0 / -IC4H8+CH3=IC4H7+CH4 6.03E+11 0.0 8900.0 !346 -! REV /6.03E+11 0.0 29900.0 / -IC4H7=C3H4+CH3 1.00E+13 0.0 32600.0 !347 -! REV /2.00E+11 0.0 7500.0 / -C2H3+O2=CH2O+HCO 3.98E+12 0.0 -250.0 !348 -! REV /3.98E+12 0.0 86300.0 / -AC8H17=DC8H17 6.03E+11 0.0 14100.0 !349 -! REV /8.91E+11 0.0 14200.0 / -AC8H17=CC8H17 1.00E+11 0.0 16100.0 !350 -! REV /8.91E+11 0.0 21100.0 / -NEOC5H11O2 = NEOC5H11+O2 3.472E+26 -3.68 3.604E+4 !351 -NEOC5H11+NEOC5H11O2=NEOC5H11O+NEOC5H11O 7.000E+12 0.00 -1.000E+03 !352 -NEOC5H11O2 = NEOC5H10OOH 2.125E+13 0.00 2.440E+04 !353 -NEOC5H11O2+HO2 = NEOC5H11O2H+O2 1.750E+13 0.00 -3.275E+03 !354 -NEOC5H11O2+H2O2 = NEOC5H11O2H+HO2 2.400E+12 0.00 1.000E+04 !355 -NEOC5H11O2+NEOC5H11O2=O2+NEOC5H11O+NEOC5H11O 1.400E+16 -1.61 1.860E+03 !356 -NEOC5H11O2H = NEOC5H11O+OH 1.500E+16 0.00 4.250E+04 !357 -NEOC5H11O = CH2O+TC4H9 1.349E+18 -2.34 1.899E+04 !358 -NEOC5H11+HO2 = NEOC5H11O+OH 1.000E+14 0.00 0.000E+00 !359 -NEOC5H10OOH = OH+CH2O+IC4H8 3.011E+18 -1.17 1.995E+04 !360 -NEOC5H11=C3H6+C2H5 3.587E+16 -1.28 3.193E+04 !361 -AC8H17+HO2=IC6H13+C2H3+H2O2 1.00E+12 0.0 0.0 ! 362 -BC8H17+HO2=IC6H13+C2H3+H2O2 1.00E+12 0.0 0.0 ! 363 -CC8H17+HO2=IC6H13+C2H3+H2O2 1.00E+12 0.0 0.0 ! 364 -DC8H17+HO2=IC6H13+C2H3+H2O2 1.00E+12 0.0 0.0 ! 365 -IC8H18+C2H3=AC8H17+C2H4 1.00E+12 0.0 0.0 ! 366 -IC8H18+C2H3=BC8H17+C2H4 1.00E+12 0.0 0.0 ! 367 -IC8H18+C2H3=CC8H17+C2H4 1.00E+12 0.0 0.0 ! 368 -IC8H18+C2H3=DC8H17+C2H4 1.00E+12 0.0 0.0 ! 369 -CC7H14+OH=IC6H13+CH2O 1.00E+12 0.0 0.0 ! 370 -! -AC8H17+O2=R1C8H17OO 2.50E+19 -2.5 0.0 ! 371 -BC8H17+O2=R1C8H17OO 2.50E+19 -2.5 0.0 ! 372 -CC8H17+O2=R2C8H17OO 2.50E+19 -2.5 0.0 ! 373 -DC8H17+O2=R2C8H17OO 2.50E+19 -2.5 0.0 ! 374 -! -R1C8H17OO=C8H16OOH 2.00E+12 0.0 28500.0 ! 375 -R2C8H17OO=C8H16OOH 3.38E+12 0.0 28500.0 ! 376 ! 1.38 -C8H16OOH+O2=R1C8H16OOHOO 2.20E+19 -2.5 0.0 ! 377 -C8H16OOH+O2=R2C8H16OOHOO 2.20E+19 -2.5 0.0 ! 378 -R1C8H16OOHOO=C8H15O4H2 4.62E+12 0.0 28500.0 ! 379 -R2C8H16OOHOO=C8H15O4H2 4.00E+12 0.0 28500.0 ! 380 -C8H15O4H2=OH+C7H14CHO(OOH) 2.00E+11 0.0 7500.0 ! 381 -C7H14CHO(OOH)=C6H13CO+CH2O+OH 2.05E+15 0.0 4.140E+4 ! 382 ! 2.05 -C6H13CHO + O2= C6H13CO + HO2 1.00E+10 0.5 4.200E+4 ! 383 -C6H13CHO + OH= C6H13CO + H2O 1.00E+12 0.0 0.0 ! 384 -C6H13CHO + H = C6H13CO + H2 4.00E+13 0.0 4.200E+3 ! 385 -C6H13CHO + O = C6H13CO + OH 5.00E+12 0.0 1.790E+3 ! 386 -C6H13CHO +HO2= C6H13CO + H2O2 2.80E+12 0.0 1.360E+4 ! 387 -C6H13CHO +CH3= C6H13CO + CH4 1.70E+11 0.0 8.440E+3 ! 388 -C6H13CO=CO+IC6H13 1.00E+11 0.0 9.600E+3 ! 389 -IC6H13=C6H12+H 3.345E+16 -0.9 3.795E+4 ! 390 -IC6H13=C2H4+PC4H9 2.805E+17 -1.29 3.018E+4 ! 391 -C6H12+OH=NEOC5H11+CH2O 1.000E+11 0.00 -4.000E+3! 392 -C6H12+OH=TC4H9+CH3CHO 1.000E+11 0.00 -4.000E+3! 393 -C6H12=C3H5+IC3H7 1.000E+16 0.00 7.100E+4! 394 -C6H12+OH=C6H11+H2O 3.000E+13 0.00 1.230E+3! 395 -C6H12+CH3=C6H11+CH4 1.000E+12 0.00 7.300E+3! 396 -! -N + NO = N2 + O 3.500E+13 0.0 330.0!CGS -N + O2 = NO + O 2.650E+12 0.0 6400.0!CGS -N + OH = NO + H 7.333E+13 0.0 1120.0!CGS -N + CO2 = NO + CO 1.900E+11 0.0 3400.0!CGS -N2O + O = N2 + O2 1.400E+12 0.0 10810.0!CGS -N2O + O = NO + NO 2.900E+13 0.0 23150.0!CGS -N2O + H = N2 + OH 4.400E+14 0.0 18880.0!CGS -N2O + OH = N2 + HO2 2.000E+12 0.0 21060.0!CGS -N2O + M = N2 + O + M 1.300E+11 0.0 59620.0!CGS -NO + HO2 = NO2 + OH 2.110E+12 0.0 -480.0!CGS -NO2 + O = NO + O2 3.900E+12 0.0 -240.0!CGS -NO2 + H = NO + OH 1.320E+14 0.0 360.0!CGS -NO + O +M = NO2 + M 1.060E+20 -1.41 0.0!CGS -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_ch4 b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_ch4 deleted file mode 100644 index 24d1fc3a99..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_ch4 +++ /dev/null @@ -1,450 +0,0 @@ -ELEMENTS - H O C N AR -END -SPECIES -H2 O2 OH H H2O O H2O2 HO2 -CH4 CO CO2 HCO CH3O CH2OH CH2O CH3 CH2 CH2(S) CH HCCO CH3O2 CH4O2 -C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CO CH2CO C3H2 C3H3 C3H4 C3H5 C3H6 HCCOH -C2H5OH CH3HCO CH3CHOH CH3OH C4H2 C4H3 CH3OCH3 CH3OCH2 CH3OCH2OOH CH3OCH2OO -CH3OCH2O HCOOCH3 HCOOH CH3OCO -O3 N2 AR C -C3H7 C3H8 -THERMO ! 1995 NASA COMPILATION + EDGAR DATA -CH3O2 L 1/84C 1H 3O 2N 0G 300.000 5000.00 1 - 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 - 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3 --0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 4 -CH4O2 T12/93C 1H 4O 2N 0G 200.000 6000.000 1 - 0.61600316E+01 0.10239957E-01-0.36101507E-05 0.57550301E-09-0.34178147E-13 2 --0.17654526E+05-0.61911544E+01 0.49652507E+01 0.92343510E-03 0.34455956E-04 3 --0.44469600E-07 0.17456120E-10-0.16726970E+05 0.29880275E+01 4 -C2H5OH L 8/88C 2H 6O 1N 0G 200.000 6000.000 1 - 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 --0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 --0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 -C3H3 BUR 92C 3H 3O 0N 0G 200.000 6000.000 1 - 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2 - 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3 - 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4 -C3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1 - 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2 - 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3 --3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4 -C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1 - 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2 - 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3 --3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4 -C3H7 N-L 9/84C 3H 7 0 0G 300.000 5000.000 1 - 0.77026987E 01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 - 0.82984336E 04-0.15480180E 02 0.10515518E 01 0.25991980E-01 0.23800540E-05 3 --0.19609569E-07 0.93732470E-11 0.10631863E 05 0.21122559E 02 0.12087447E 05 4 -C4H2 L 2/93C 4H 2O 0N 0G 200.000 6000.000 1 - 8.66704895E+00 6.71505191E-03-2.35355060E-06 3.73635366E-10-2.21054043E-14 2 - 5.10016978E+04-2.18002050E+01-4.07132393E-01 5.20775143E-02-9.21138340E-05 3 - 8.08657403E-08-2.70422080E-11 5.25957367E+04 2.03240223E+01 5.41222513E+04 4 -C4H3 L 9/89C 4H 3O 0N 0G 298.150 6000.000 1 - 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 - 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 --0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 -C4H4 L 9/89C 4H 4O 0N 0G 200.000 6000.000 1 - 0.82948104E+01 0.11994381E-01-0.42624075E-05 0.68306978E-09-0.40680631E-13 2 - 0.33550866E+05-0.18426826E+02 0.14049083E+01 0.29531073E-01-0.15596302E-04 3 --0.32142002E-08 0.45436937E-11 0.35507830E+05 0.17450183E+02 0.37097268E+05 4 -CH3OCH3 L12/92C 2H 6O 1N 0G 200.000 6000.000 1 - 5.64844183E+00 1.63381899E-02-5.86802367E-06 9.46836869E-10-5.66504738E-14 2 --2.51074690E+04-5.96264939E+00 5.30562279E+00-2.14254272E-03 5.30873244E-05 3 --6.23147136E-08 2.30731036E-11-2.39866295E+04 7.13264209E-01-2.21432171E+04 4 -CH3OCH2 T11/82C 2H 5O 1N 0G 300.000 5000.0 1 - 0.65567484E+01 0.12180723E-01-0.40628420E-05 0.59495830E-09-0.31276214E-13 2 --0.40282515E+04-0.81302772E+01 0.35953999E+01 0.13379216E-01 0.53914910E-05 3 --0.10947097E-07 0.38193320E-11-0.27021975E+04 0.92850365E+01 4 -CH3OCH2OOH Jan96 C 2H 6O 3N 0G 300.00 3000.00 1000. 0 1 - 7.66981055E+00 2.35536769E-02-1.15031834E-05 2.84464629E-09-2.79520304E-13 2 --3.96295537E+04-1.39224857E+01 3.05518950E-02 4.90560834E-02-4.43030986E-05 3 - 2.21548123E-08-4.66587486E-12-3.80282020E+04 2.43189660E+01 4 -CH3OCH2OO Jan96 C 2H 5O 3N 0G 300.00 3000.00 1000. 0 1 - 8.06217488E+00 2.05153644E-02-1.00803231E-05 2.50244952E-09-2.46544863E-13 2 --2.19951127E+04-1.59505736E+01 4.74967287E-01 4.68199208E-02-4.55041928E-05 3 - 2.44627078E-08-5.51108848E-12-2.04517448E+04 2.17234867E+01 4 -CH3OCH2O Jan96 C 2H 5O 2N 0G 300.00 3000.00 1000. 0 1 - 5.98450336E+00 1.93302785E-02-9.44575204E-06 2.33651645E-09-2.29626013E-13 2 --2.12266609E+04-7.95685946E+00-1.22386711E-01 3.94270827E-02-3.47990406E-05 3 - 1.69073231E-08-3.44801024E-12-1.99352987E+04 2.26909497E+01 4 -CH3OCHO Jan96 C 2H 4O 2N 0G 300.00 3000.00 1000. 1 - 5.46071782E+00 1.70659166E-02-8.38236448E-06 2.08015776E-09-2.04870146E-13 2 --4.58756417E+04-3.33482124E+00-4.40150386E-01 3.69251939E-02-3.41468832E-05 3 - 1.73800460E-08-3.70831952E-12-4.46516329E+04 2.61277510E+01 4 -HCOOCH3 C 2H 4O 2N 0G 300.000 5000.000 1 - 0.83982000E 01 0.11267000E-01-0.41325000E-05 0.72745000E-09-0.48932000E-13 2 --0.48328000E 05-0.18820000E 02-0.15323000E 01 0.43051000E-01-0.45098000E-04 3 - 0.26064000E-07-0.63345000E-11-0.45711000E 05 0.31603000E 02 4 -HCOOH L 8/88H 2.C 1.O 2. 0.G 200.000 6000.000 1 - 5.69579404E+00 7.72237361E-03-3.18037808E-06 5.57949466E-10-3.52618226E-14 2 --4.81599723E+04-6.01680080E+00 3.23262453E+00 2.81129582E-03 2.44034975E-05 3 --3.17501066E-08 1.20631660E-11-4.67785606E+04 9.86205647E+00-4.55312460E+04 4 -CH3OCO C 2H 3O 2 0G 300.000 5000.000 1 - 0.76505900E 01 0.99082000E-02-0.37559700E-05 0.67845900E-09-0.46572100E-13 2 --0.24947700E 05-0.12937300E 02-0.89045900E 00 0.38842600E-01-0.42829300E-04 3 - 0.25682800E-07-0.63729700E-11-0.22835200E 05 0.29911300E 02 4 -END -REACTIONS -CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. -CH4 + H = CH3 + H2 6.600E+08 1.62 10840. ! 2.200E+04 3.00 8750. -CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. -CH4 + O = CH3 + OH 1.020E+09 1.50 8604. -CH4 + HO2 = CH3 + H2O2 1.800E+11 0.00 18700. -CH3 + HO2 = CH3O + OH 2.000E+13 0.00 0. -CH3 + O2 = CH3O + O 2.720E+13 0.00 30900. -CH3 + O2 = CH2O + OH 3.800E+10 0.00 9000. ! 3.8 -CH3 + CH2O = CH4 + HCO 5.500E+03 2.82 6000. -CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. -CH3 + O = CH2O + H 8.000E+13 0.00 0. -CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. -CH3 + OH = CH2O + H2 4.000E+12 0.00 0. -CH3 + H = CH4 1.900E+36 -7.00 9050. -CH3 + CH3 = C2H6 1.900D+53 -12.0 19400. -! -CH3 + CH3O = CH4 + CH2O 1.000E+13 0.00 0. -CH3 + CH2OH = CH4 + CH2O 1.000E+12 0.00 0. -CH3 + C2H5 = CH4 + C2H4 2.000E+13 -0.50 0. -CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. -CH3 + C2H3 = CH4 + C2H2 1.000E+12 0.00 0. -CH3 + C2H2 = CH4 + C2H 1.800E+11 0.00 17270. -CH3 + CH3 = C2H4 + H2 1.000E+14 0.00 31000. -CH3 + M = CH2 + H + M 1.000E+16 0.00 90600. -CH3 + HCO = CH2 + CH2O 2.000E+14 0.00 0. -CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. -CH2 + CH3 = C2H4 + H 4.000E+13 0.00 0. -! -CH2(S)+ CH3 = C2H4 + H 3.000E+13 0.00 -570. -CH2(S)+ H2 = CH3 + H 8.000E+13 0.00 0. -CH2(S)+ CH4 = CH3 + CH3 4.000E+12 0.00 -570. -CH2(S)+ C2H6 = CH3 + C2H5 4.000E+12 0.00 -550. -CH2(S)+ C2H2 = C3H3 + H 3.000E+13 0.00 0. -CH2(S)+ N2 = CH2 + N2 1.500E+13 0.00 600. -CH2(S)+ AR = CH2 + AR 9.000E+12 0.00 600. -CH2(S)+ CO2 = CH2 + CO2 7.000E+12 0.00 0. -CH2(S)+ CO2 = CH2O + CO 1.400E+11 0.00 1000. -CH2(S)+ H2O = CH2 + H2O 3.000E+13 0.00 0. -CH2(S)+ O2 = CO + OH + H 2.800E+12 0.00 -500. -CH2(S)+ O2 = CO + H2O 1.200E+12 0.00 -500. -CH2(S)+ H = CH + H2 3.000E+13 0.00 0. -CH2(S)+ O = CO + H2 3.000E+13 0.00 0. -! -CH2OH + H = CH3 + OH 1.000E+14 0.00 0. -CH3O + H = CH3 + OH 1.000E+14 0.00 0. -CH3O + M = CH2O + H + M 1.000E+14 0.00 25000. -CH2OH + M = CH2O + H + M 1.000E+14 0.00 25000. -CH3O + H = CH2O + H2 2.000E+13 0.00 0. -CH2OH + H = CH2O + H2 2.000E+13 0.00 0. -CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. -CH2OH + OH = CH2O + H2O 1.000E+13 0.00 0. -CH3O + O = CH2O + OH 1.000E+13 0.00 0. -CH2OH + O = CH2O + OH 1.000E+13 0.00 0. -CH3O + O2 = CH2O + HO2 6.300E+10 0.00 2600. ! 6.3 -CH2OH + O2 = CH2O + HO2 1.480E+13 0.00 1500. -!CH2 + H = CH + H2 1.000E+18 -1.56 0. -CH2 + OH = CH + H2O 1.130E+07 2.00 3000. -CH2 + OH = CH2O + H 2.500E+13 0.00 0. -CH2 + CH2 = C2H2 + H2 4.000E+13 0.00 0. -CH2 + HCCO = C2H3 + CO 3.000E+13 0.00 0. -CH + H2 = H + CH2 1.107E+08 1.79 1670. -CH + O2 = HCO + O 6.300E+13 0.00 0. -CH + O = CO + H 5.700E+13 0.00 0. -CH + OH = HCO + H 3.000E+13 0.00 0. -CH + CO2 = HCO + CO 3.400E+12 0.00 690. -CH + H2O = CH2O + H 1.170E+15 -0.75 0. -CH + CH2O = CH2CO + H 9.460E+13 0.00 -515. -CH + C2H2 = C3H2 + H 1.000E+14 0.00 0. -CH + CH2 = C2H2 + H 4.000E+13 0.00 0. -CH + CH3 = C2H3 + H 3.000E+13 0.00 -400. -CH + CH4 = C2H4 + H 3.000E+13 0.00 0. -CH2 + O = CO + H + H 5.000E+13 0.00 0. -CH2 + O = HCO + H 8.000E+13 0.00 0. -CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. -CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. -CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. -CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. -CH2O + OH = HCO + H2O 3.430E+09 1.18 -447. -CH2O + H = HCO + H2 2.190E+08 1.77 3000. -CH2O + M = HCO + H + M 3.310E+16 0.00 81000. -CH2O + O = HCO + OH 1.800E+13 0.00 3080. -CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. -CH2O + HO2 = HCO + H2O2 1.000E+12 0.00 9000. -CH2O + HO2 = HCOOH + OH 1.000E+13 0.00 14900. -! -HCOOH + H = H + CO2 + H2 3.060E+10 1.00 3200. -HCOOH + O = H + CO2 + OH 5.360E+11 0.60 2900. -HCOOH + OH = H + CO2 + H2O 2.500E+11 0.00 0. -HCOOH + HO2 = H2O2 + CO2 + H 2.500E+11 0.00 0. -HCOOH + CH3 = CH4 + CO2 + H 1.100E-03 4.90 3480. -HCOOH + CH3OCH2 = CH3OCH3 + CO2 + H 1.100E-03 4.90 3480. -! -HCO + OH = H2O + CO 1.000E+14 0.00 0. -!HCO + M = H + CO + M 2.500E+14 0.00 16802. -HCO + H2O = H + CO + H2O 2.244E+18 -1.00 17000. -HCO + M = H + CO + M 1.870E+17 -1.00 17000. -H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -HCO + H = CO + H2 1.190E+13 0.25 0. -HCO + O = CO + OH 3.000E+13 0.00 0. -HCO + O = CO2 + H 3.000E+13 0.00 0. -HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. -HCO + HCO = CH2O + CO 3.000E+13 0.00 0. -HCO + HCO = H2 + CO + CO 3.000E+12 0.00 0. -CO + O + M = CO2 + M 6.170E+14 0.00 3000. -H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/0.50/ -CO + OH = CO2 + H 1.510E+07 1.30 -758. -CO + O2 = CO2 + O 1.600E+13 0.00 41000. -HO2 + CO = CO2 + OH 5.800E+13 0.00 22934. -C2H6 + CH3 = C2H5 + CH4 5.500E-01 4.00 8300. -C2H6 + H = C2H5 + H2 5.400E+02 3.50 5210. -C2H6 + O = C2H5 + OH 3.000E+07 2.00 5115. -C2H6 + OH = C2H5 + H2O 8.700E+09 1.05 1810. -C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. -C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. -C2H4 + OH = C2H3 + H2O 2.020E+13 0.00 5955. -H + C2H4 = C2H5 2.600E+43 -9.25 52580. -C2H5 + H = CH3 + CH3 1.000E+14 0.00 0. -C2H5 + O2 = C2H4 + HO2 8.430E+11 0.00 3875. -C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. -C2H2 + O = HCCO + H 1.020E+07 2.00 1900. -H2 + C2H = C2H2 + H 4.090E+05 2.39 864. -C2H3 = C2H2 + H 4.600E+40 -8.80 46200. -C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. -C2H3 + O = CH2CO + H 3.000E+13 0.00 0. -C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. -C2H3 + O2 = C2H2 + HO2 1.580E+13 0.00 10060. -C2H3 + OH = C2H2 + H2O 5.000E+12 0.00 0. -C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. -C2H3 + C2H = C2H2 + C2H2 3.000E+13 0.00 0. -C2H3 + CH = CH2 + C2H2 5.000E+13 0.00 0. -OH + C2H2 = C2H + H2O 3.370E+07 2.00 14000. -OH + C2H2 = HCCOH + H 5.040E+05 2.30 13500. -OH + C2H2 = CH2CO + H 2.180E-04 4.50 -1000. -OH + C2H2 = CH3 + CO 4.830E-04 4.00 -2000. -C2H2 + O = C2H + OH 3.160E+15 -0.60 15000. -HCCOH + H = CH2CO + H 1.000E+13 0.00 0. -! -CH2CO + O = CO2 + CH2 1.750E+12 0.00 1350. -CH2CO + O = HCO + HCO 2.300E+13 0.00 2300. -CH2CO + H = CH3 + CO 1.130E+13 0.00 3428. -CH2CO + H = HCCO + H2 5.000E+13 0.00 8000. -CH2CO + O = HCCO + OH 1.000E+13 0.00 8000. -CH2CO + OH = HCCO + H2O 7.500E+12 0.00 2000. -CH2CO + M = CH2 + CO + M 3.000E+14 0.00 70980. -C2H + O2 = CO + CO + H 5.000E+13 0.00 1500. -HCCO + H = CH2(S)+ CO 1.000E+14 0.00 0. -HCCO + O = H + CO + CO 1.000E+14 0.00 0. -HCCO + O2 = OH + CO + CO 1.600E+12 0.00 854. -HCCO + CH = C2H2 + CO 5.000E+13 0.00 0. -HCCO + HCCO = C2H2 + CO + CO 1.600E+12 0.00 854. -C2H + O = CH + CO 5.000E+13 0.00 0. -C2H + OH = HCCO + H 2.000E+13 0.00 0. -C3H2 + O2 = HCCO + HCO 1.000E+13 0.00 0. -C3H3 + O2 = CH2CO + HCO 3.000E+10 0.00 2868. -C3H3 + O = CH2O + C2H 2.000E+13 0.00 0. -C3H3 + OH = C3H2 + H2O 2.000E+13 0.00 0. -C2H2 + O2 = HCCO + OH 2.000E+08 1.50 30100. -C2H2 + M = C2H + H + M 4.200E+16 0.00 107000. -C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. -H2 + O2 = OH + OH 1.700E+13 0.00 47780. -H2 + OH = H2O + H 1.170E+09 1.30 3626. -O + OH = O2 + H 8.000E+14 -0.60 0. -!H + O2 = O + OH 8.300E+13 0.00 14413. -O + H2 = OH + H 5.060E+04 2.67 6290. -H + O2 + M = HO2 + M 3.610E+17 -0.72 0. - H2O/21./ CO2/5.0/ H2/3.3/ CO/2.0/ AR/0.0/ -H + O2 + AR = HO2 + AR 7.000E+17 -0.80 0. -OH + HO2 = H2O + O2 2.890E+13 0.00 497. -H + HO2 = OH + OH 1.700E+14 0.00 874. -O + HO2 = O2 + OH 1.400E+13 0.00 1073. -OH + OH = O + H2O 6.000E+08 1.30 0. -H + H + M = H2 + M 1.000E+18 -1.00 0. - H2O/0./ H/2./ H2/0./ CO2/0./ AR/0.5/ -H + H + H2 = H2 + H2 9.200E+16 -0.60 0. -H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. -H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. -H + OH + M = H2O + M 1.600E+22 -2.00 0. - H2/0.73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/0.38/ -H + O + M = OH + M 5.000E+17 -1.00 0. - H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.50/ -O + O + M = O2 + M 1.200E+17 -1.00 0. - H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ 0.50/ -H + HO2 = H2 + O2 4.280E+13 0.00 1411. -HO2 + HO2 = H2O2 + O2 3.020E+12 0.00 1390. ! 1.300E+11 .000 -1630.00 -H2O2 + M = OH + OH + M 1.200E+17 0.00 45500. - AR/0.5/ -H2O2 + H = HO2 + H2 4.790E+13 0.00 7950. -H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. -H + HO2 = O + H2O 3.100E+10 0.00 1720. -O + OH + M = HO2 + M 6.400E+15 0.00 0. - AR/0.5/ -H2O2 + H = H2O + OH 1.000E+13 0.00 3590. -H2O2 + O = H2O + O2 8.400E+11 0.00 4260. -H2O2 + O = OH + HO2 2.000E+13 0.00 5900. -H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. -C2H6 + CH = H + C3H6 1.100E+14 0.00 -263. -C3H6 + O = CH3CO + CH3 5.000E+12 0.00 454. -C3H6 + O = C2H5 + HCO 1.500E+12 0.00 0. -CH3CO + H = CH2CO + H2 2.000E+13 0.00 0. -CH3CO + O = CH3 + CO2 2.000E+13 0.00 0. -CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. -CH3CO = CH3 + CO 2.300E+26 -5.00 17970. -!C2H3 + CH3 + M = C3H6 + M 5.000E+10 0.00 0. -CH3 + C2H3 = C3H6 2.000E+13 0.00 0. -CH3 + C2H2 = C3H5 6.000E+11 0.00 16000. -C2H5 + C3H5 = C2H4 + C3H6 4.000E+11 0.00 0. -C2H3 + C3H6 = C2H4 + C3H5 3.160E+12 0.00 31000. -C3H5 + H = C3H6 2.000E+13 0.00 0. -C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. -C2H4 + O2 = C2H3 + HO2 4.200E+13 0.00 57590. -C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. -! -O3 + M = O2 + O + M 3.000E+14 0.00 22180. -O3 + O = O2 + O2 1.000E+13 0.00 4570. -O3 + H = O2 + OH 1.000E+14 0.00 890. -O3 + OH = HO2 + O2 1.000E+12 0.00 1848. -O3 + HO2 = OH + O2 + O2 1.000E+13 0.00 11000. -! -CH3OH = CH2OH + H 3.700E+15 0.00 96700. -CH3OH = CH3O + H 4.500E+15 0.00 96700. -CH3OH = CH3 + OH 3.800E+15 0.00 91700. -CH3OH + O2 = CH2OH + HO2 4.050E+13 0.0 44906. -CH3OH + H = CH2OH + H2 1.700E+07 2.10 4870. -CH3OH + H = CH3O + H2 4.200E+06 2.10 4870. -CH3OH + O = OH + CH2OH 3.880E+05 2.50 3100. -CH3OH + O = OH + CH3O 1.300E+05 2.50 5000. -CH3OH + OH = CH2OH + H2O 1.440E+06 2.00 -840. -CH3OH + OH = CH3O + H2O 6.300E+06 2.00 1500. -CH3OH + HO2 = CH2OH + H2O2 5.200E+13 0.00 19360. -CH3OH + CH3 = CH2OH + CH4 3.000E+07 1.50 9940. -CH3OH + CH3 = CH3O + CH4 1.000E+07 1.50 9940. -CH3OH + CH3O = CH3OH + CH2OH 3.00E+11 0.0 4000. -CH3O + CH3O = CH3OH + CH2O 1.200E+12 0.0 0. -CH2OH + CH2OH = CH3OH + CH2O 1.200E+12 0.0 0. -CH2OH + HCO = CH3OH + CO 1.200E+12 0.0 0. -! -C2H5OH = CH3 + CH2OH 3.020E+18 0.00 75470. -C2H5OH + O2 = CH3CHOH + HO2 4.000E+10 0.00 50000. -C2H5OH + OH = CH3CHOH + H2O 3.020E+13 0.00 5960. -C2H5OH + H = CH3CHOH + H2 4.360E+12 0.00 4570. -C2H5OH + O = CH3CHOH + OH 6.760E+12 0.00 1510. -C2H5OH + HO2 = CH3CHOH + H2O2 6.310E+12 0.00 15000. -C2H5OH + CH3 = CH3CHOH + CH4 4.000E+12 0.00 9690. -! -CH3CHOH + M = CH3HCO + H + M 5.000E+13 0.00 21850. -CH3CHOH + O2 = CH3HCO + HO2 1.000E+13 0.0 5560. -C2H5OH + H = C2H5 + H2O 5.250E+12 0.00 5000. -CH3HCO = CH3 + HCO 7.080E+15 0.00 81760. -CH3HCO = CH3CO + H 5.000E+14 0.00 87860. -CH3HCO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. -CH3HCO + H = CH3CO + H2 4.000E+13 0.00 4200. -CH3HCO + OH = CH3CO + H2O 1.000E+13 0.00 0. -CH3HCO + O = CH3CO + OH 5.000E+12 0.00 1790. -CH3HCO + CH3 = CH3CO + CH4 1.700E+12 0.00 8430. -CH3HCO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. -C2H2 + C2H2 = C4H3 + H 2.000E+12 0.00 45900. -C4H3 + M = C4H2 + H + M 1.000E+16 0.00 59700. -C4H2 + O = C3H2 + CO 1.200E+12 0.00 0. -C2H2 + C2H = C4H2 + H 4.000E+13 0.00 0. -C3H4 + O = CH2O + C2H2 1.000E+12 0.00 0. -C3H4 + OH = CH2O + C2H3 1.000E+12 0.00 0. -C3H4 + O = HCO + C2H3 1.000E+12 0.00 0. -C3H4 + OH = HCO + C2H4 1.000E+12 0.00 0. -C3H6 + O = CH2O + C2H4 5.900E+13 0.00 0. -C3H6 + OH = CH3 + CH3HCO 7.080E+12 0.00 0. -C3H6 + OH = C3H5 + H2O 4.000E+12 0.00 0. -C3H6 + OH = C2H5 + CH2O 8.000E+12 0.00 0. -C3H6 + H = C3H5 + H2 5.000E+12 0.00 1500. -C3H6 + CH3 = C3H5 + CH4 1.000E+11 0.00 8500. -C3H6 + C2H5 = C3H5 + C2H6 1.000E+11 0.00 9200. -C3H5 = C3H4 + H 4.000E+13 0.00 70000. -C3H5 + O2 = C3H4 + HO2 6.020E+11 0.00 10000. -C3H5 + H = C3H4 + H2 1.000E+13 0.00 0. -C3H5 + CH3 = C3H4 + CH4 1.000E+12 0.00 0. -! -CH3 + O2 = CH3O2 9.020E+58 -15.0 17204. -CH3O2 + HO2 = CH4O2 + O2 4.630E+10 0.0 -2583. -CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. -CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. -CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. -CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. -CH3O2 + OH = CH3OH + O2 6.030E+13 0.0 0. -CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. -CH3O2 + CH3OH = CH4O2 + CH2OH 1.800E+12 0.0 13712. -CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. -CH4O2 = CH3O + OH 4.000E+15 0.0 42924. -CH4O2 + OH = CH3O2 + H2O 8.200E+11 0.0 -258. -! -CH3OCH3 + H = CH3OCH2 + H2 8.400E+07 2.00 7700. -CH3OCH3 + O = CH3OCH2 + OH 6.540E+06 2.40 5500. -CH3OCH3 + OH = CH3OCH2 + H2O 6.560E+09 1.00 1590. -CH3OCH3 + HO2 = CH3OCH2 + H2O2 4.200E+12 0.00 13875. -CH3OCH3 + CH3O = CH3OCH2 + CH3OH 2.600E+12 0.00 7000. -CH3OCH3 + O2 = CH3OCH2 + HO2 4.100E+13 0.00 44906. -CH3OCH3 + CH3 = CH3OCH2 + CH4 1.950E+12 0.00 11600. -CH3OCH3 = CH3+CH3O 2.620E+16 0.0 82202. -CH3OCH3 = CH3OCH2 + H 2.588E+16 .265 104300. -CH3OCH2 = CH3+CH2O 3.300E+14 0.0 31000. ! 4.3 -CH3OCH2 + CH3O = CH3OCH3 + CH2O 6.030E+13 0.0 0. -CH3OCH2 + O2 = CH3OCH2OO 2.000E+42 -10.3 6080. -CH3OCH2 + O2 = HCOOCH3 + OH 5.480E+13 0.0 8370. -CH3OCH2 + HO2 = CH2O + CH3O + OH 3.000E+12 0.0 0. -CH3OCH2 + H2O2 = CH2O + CH3O + H2O 3.000E+12 0.0 0. -CH3OCH2OO + CH3OCH3 = CH3OCH2OOH+CH3OCH2 1.200E+12 0.0 14000. ! 2.2 -CH3OCH2OOH = CH3OCH2O + OH 8.200E+08 3.65 34000. -CH3OCH2O = CH3O + CH2O 4.000E+14 0.0 15600. -CH3OCH2O + O2 = HCOOCH3 + HO2 2.000E+12 0.0 6000. -CH3OCH2OOH = CH2O + CH2O + H2O 8.800E+12 0.0 16000. -CH3OCH3 + CH3O2 = CH3OCH2 + CH4O2 1.500E+13 0.0 13700. ! 2.0 -CH3O2 + CH3O2 = CH3O + CH3O + O2 6.300E+10 0.0 -600. -CH3O2 + CH3O2 = CH3OCH2O + HO2 6.300E+10 0.0 -600. -! new termination reactions -CH3OCH2O + CH3 = CH4 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + H = H2 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + HO2 = H2O2 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + O = OH + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + OH = H2O + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + C2H5 = C2H6 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + CH3OCH2 = CH3OCH3 + HCOOCH3 6.000E+13 0.0 0. -CH3OCH2O + CH3O = CH3OH + HCOOCH3 6.000E+13 0.0 0. -HCOOCH3 = CH4 + CO2 6.000E+09 0.0 48520. -HCOOCH3 = CH3O + HCO 6.200E+09 1.61 102580. -HCOOCH3 + O = CH3OCO + OH 5.360E+11 0.6 2900. -HCOOCH3 + H = CH3OCO + H2 1.620E+08 1.6 1980. -HCOOCH3 + OH = CH3OCO + H2O 1.200E+09 1.3 -280. -HCOOCH3 + HO2 = CH3OCO + H2O2 4.000E+12 0.0 12060. -HCOOCH3 + CH3 = CH3OCO + CH4 9.900E-03 4.5 3420. -HCOOCH3 + CH3O = CH3OCO + CH3OH 1.020E+11 0.0 2980. -HCOOCH3 + CH3OCH2 = CH3OCO + CH3OCH3 1.100E-03 4.9 3480. -CH3OCO = CO2 + CH3 1.000E+11 1.1 860. -! -H + CH = C + H2 1.100E+14 0.0 0. -C + O2 = O + CO 5.800E+13 0.0 576. -C + CH2 = H + C2H 5.000E+13 0.0 0. -C + CH3 = H + C2H2 5.000E+13 0.0 0. -! -CH3+C2H5(+M)=C3H8(+M) .9430E+13 .000 .00 - LOW/ 2.710E+74 -16.82 13065.0 / - TROE/ .1527 291.0 2742.0 7748.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+C3H8=OH+C3H7 1.930E+05 2.680 3716.00 -H+C3H8=C3H7+H2 1.320E+06 2.540 6756.00 -OH+C3H8=C3H7+H2O 3.160E+07 1.800 934.00 -C3H7+H2O2=HO2+C3H8 3.780E+02 2.720 1500.00 -CH3+C3H8=C3H7+CH4 0.903E+00 3.650 7154.00 -CH3+C2H4(+M)=C3H7(+M) 2.550E+06 1.600 5700.00 - LOW/ 3.00E+63 -14.6 18170./ - TROE/ .1894 277.0 8748.0 7891.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+C3H7=C2H5+CH2O 9.640E+13 .000 .00 -H+C3H7(+M)=C3H8(+M) 3.613E+13 .000 .00 - LOW/ 4.420E+61 -13.545 11357.0/ - TROE/ .315 369.0 3285.0 6667.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C3H7=CH3+C2H5 4.060E+06 2.190 890.00 -OH+C3H7=C2H5+CH2OH 2.410E+13 .000 .00 -HO2+C3H7=O2+C3H8 2.550E+10 0.255 -943.00 -HO2+C3H7=OH+C2H5+CH2O 2.410E+13 .000 .00 -CH3+C3H7=2C2H5 1.927E+13 -0.320 .00 -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_france b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_france deleted file mode 100644 index 7f738b3673..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_france +++ /dev/null @@ -1,917 +0,0 @@ -!*************************************************************************************! -! ! -! DEPARTEMENT DE CHIMIE PHYSIQUE DES REACTIONS ! -! ENSIC-CNRS ! -! 1 RUE GRANDVILLE, BP 451 ! -! 54001 NANCY CEDEX - FRANCE ! -! ! -!*************************************************************************************! -! ! -! REACTION DATABASE FOR C0-C2 COMPOUNDS ! -! FILE USABLE BY CHEMKIN II (SANDIA) ! -! AUTHORS : F. BATTIN-LECLERC AND P. BARBE ! -! 17 MARCH 1997 ! -! ! -!*************************************************************************************! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! ! -!WARNING : Reaction 347 have 2 temperature ranges ! -! ! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -ELEMENT! -H O C N AR -END -SPECIES -N2 AR O2 CH4 C2H6 C2H4 C2H2 CH2O CO CO2 H2 H2O H2O2 -H C O OH HO2 CH3 CH2 CH2(S) CH C2H5 C2H3 C2H CH3O HCO HCCO CH2CO -CH3OH CH2OH CH3CO CH2CHO CH3CHO C2H4O CH3CO3 CH3CO3H CH3O2 CH3O2H C2H5O -C2H5O2 C2H4O2H C2H5O2H C2H5OH C3H4 C3H6 C3H8 C4H2 C4H4 C4H6 UC4H8 -NC4H10 C2H3CHO C2H5CHO CH3OCH3 CH3OOCH3 NC3H7OH HOCH2CH2OH CH3COCH3 -C2H5COCH3 CH3COCHO CH3COCH2OH CH3COCOCH3 -END -THERMO -O 0C 0H 0O 1G 0300.00 5000.00 1000.00 1 - 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 - 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 --0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 -CO 0C 1H 0O 1G 0300.00 5000.00 1000.00 1 - 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 --0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 - 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 -C 0C 1H 0O 0G 0300.00 5000.00 1000.00 1 - 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 - 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 - 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 -CH 0C 1H 1O 0G 0300.00 5000.00 1000.00 1 - 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 - 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 - 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 -CH2 0C 1H 2O 0G 0300.00 5000.00 1000.00 1 - 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 - 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 - 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 -CH2(S) 0C 1H 2O 0G 0300.00 5000.00 1000.00 1 - 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 - 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 - 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 -H2 0C 0H 2O 0G 0300.00 5000.00 1000.00 1 - 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 --6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 - 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 -H2O 0C 0H 2O 1G 0300.00 5000.00 1000.00 1 - 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 --2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 --1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 -O2 0C 0H 0O 2G 0300.00 5000.00 1000.00 1 - 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 --1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 - 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 -H2O2 0C 0H 2O 2G 0300.00 5000.00 1000.00 1 - 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 --1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 --3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 -CH4 0C 1H 4O 0G 0300.00 5000.00 1000.00 1 - 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 --1.00748E+04 9.98982E+00 2.31954E+00 6.54738E-03 -7.48051E-07 3 - 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 -CH2O 0C 1H 2O 1 G 0300.00 5000.00 1000.00 1 - 2.91430E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 --1.52827E+04 7.43680E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 - 4.40116E-09 -2.12647E-12 -1.49519E+04 1.06246E+01 4 -CH3OH 0C 1H 4O 1 G 0300.00 5000.00 1000.00 1 - 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 --2.58917E+04 6.60656E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 - 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 -CO2 0C 1H 0O 2 G 0300.00 5000.00 1000.00 1 - 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 --4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 --7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 -CH3O2H 0C 1H 4O 2 G 0300.00 5000.00 1000.00 1 - 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 --1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 --1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 -C2H2 0C 2H 2O 0 G 0300.00 5000.00 1000.00 1 - 3.00338E+00 7.58476E-03 -3.11008E-06 5.64312E-10 -3.79570E-14 2 - 2.62468E+04 5.29247E+00 2.54593E+00 1.14007E-02 -7.07123E-06 3 --6.00363E-10 1.71894E-12 2.60564E+04 6.56609E+00 4 -C2H4 0C 2H 4O 0 G 0300.00 5000.00 1000.00 1 - 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 - 5.63749E+03 1.97729E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 --3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 -C2H6 0C 2H 6O 0 G 0300.00 5000.00 1000.00 1 - 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 --1.10714E+04 1.96366E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 --6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 -CH2CO 0C 2H 2O 1 G 0300.00 5000.00 1000.00 1 - 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 --7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 --3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 -CH3CHO 0C 2H 4O 1 G 0300.00 5000.00 1000.00 1 - 0.05869E+02 0.10794E-01 -0.03646E-04 0.05413E-08 -0.02897E-12 2 --0.02265E+06 -0.06013E+02 -5.97842E+01 4.89059E-01 -1.27143E-03 3 - 1.42135E-06 -5.67547E-10 -1.52478E+04 2.71669E+02 4 -!coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! -C2H5OH 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 - 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 --3.10498E+04 -3.61961E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 --3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 -CH3OHCO 0C 2H 4O 2 G 0300.00 5000.00 1000.00 1 - 6.49235E+00 1.37029E-02 -4.83813E-06 7.88065E-10 -4.90158E-14 2 --5.52426E+04 -7.87675E+00 1.30241E+00 2.57455E-02 -9.76857E-06 3 --4.88314E-09 3.69546E-12 -5.37616E+04 1.93510E+01 4 -C2H5O2 0C 2H 5O 2 G 0300.00 5000.00 1000.00 1 - .11325327E+02 .82862452E-02 -.18620285E-05 .21820865E-09 -.10786769E-13 2 - -.69868408E+04 -.32948765E+02 .67205608E+00 .36275715E-01 -.30000807E-04 3 - .13847888E-07 -.28458303E-11 -.37891184E+04 .22886873E+02 4 -C2H5O2H 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 - 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 --2.34663E+04 -1.74646E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 - 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 -CH3CO3 0C 2H 3O 3 G 0300.00 5000.00 1000.00 1 - .11077361E+02 .65959496E-02 -.14068501E-05 .15560973E-09 -.72247150E-14 2 - -.19400094E+05 -.29337929E+02 -.12573762E+01 .40412389E-01 -.36648889E-04 3 - .17055577E-07 -.31536631E-11 -.15821930E+05 .34825279E+02 4 -CH3CO3H 0C 2H 4O 3 G 0300.00 5000.00 1000.00 1 - 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 --4.39851E+04 -9.71105E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 - 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 -C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 - 7.00923E+00 1.80165E-02 -6.23156E-06 1.00111E-09 -6.17084E-14 2 --2.56908E+04 -9.54021E+00 2.78861E+00 2.57043E-02 -6.85618E-06 3 --4.35448E-09 2.43940E-12 -2.42672E+04 1.33993E+01 4 -C2H4O 0C 2H 4O 1 G 0300.00 5000.00 1000.00 1 - 4.47758E+00 1.35869E-02 -5.00744E-06 8.41742E-10 -5.35809E-14 2 --8.75035E+03 -1.34619E+00 -9.24908E-01 2.64513E-02 -1.34725E-05 3 - 3.74058E-10 1.40310E-12 -7.13279E+03 2.71327E+01 4 -H 0C 0H 1O 0 G 0300.00 5000.00 1000.00 1 - 2.51730E+00 -2.10523E-06 1.23733E-09 -2.92977E-13 2.40914E-17 2 - 2.54640E+04 -5.54129E-01 2.52530E+00 -6.39368E-05 1.54095E-07 3 --1.54230E-10 5.47044E-14 2.54635E+04 -5.86360E-01 4 -OH 0C 0H 1O 1 G 0300.00 5000.00 1000.00 1 - 2.16403E+00 2.49996E-03 -1.20620E-06 2.46260E-10 -1.80763E-14 2 - 4.19496E+03 9.54587E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 - 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 4 -HO2 0C 0H 1O 2 G 0300.00 5000.00 1000.00 1 - 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 --2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 - 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 4 -CH3 0C 1H 3O 0 G 0300.00 5000.00 1000.00 1 - 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 - 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 - 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 -HCO 0C 1H 1O 1 G 0300.00 5000.00 1000.00 1 - 4.39893E+00 1.53560E-03 -1.99211E-07 1.43007E-11 -4.51357E-16 2 - 1.46590E+03 1.23461E+00 2.96884E+00 5.16190E-03 -6.79642E-06 3 - 7.15025E-09 -2.73201E-12 2.04422E+03 9.08982E+00 4 -CH2OH 0C 1H 3O 1 G 0300.00 5000.00 1000.00 1 - 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 --5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 - 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 -CH3O 0C 1H 3O 1 G 0300.00 5000.00 1000.00 1 - 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 --8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 - 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 -CH2O2H 0C 1H 3O 2 G 0300.00 5000.00 1000.00 1 - 1.01575E+01 2.21923E-03 -2.71559E-07 1.97488E-11 -7.06327E-16 2 - 9.23978E+02 -2.52115E+01 1.82419E+00 3.00692E-02 -4.32332E-05 3 - 3.42492E-08 -1.07827E-11 3.25193E+03 1.72697E+01 4 -CH3O2 0C 1H 3O 2 G 0300.00 5000.00 1000.00 1 - 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 --1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 - 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 -C2H 0C 2H 1O 0 G 0300.00 5000.00 1000.00 1 - 6.02264E+00 8.77475E-04 -8.67941E-08 3.67081E-12 1.93550E-17 2 - 6.20557E+04 -9.36163E+00 1.89603E+00 1.61116E-02 -1.74770E-05 3 - 5.93645E-09 3.50654E-13 6.28086E+04 1.05397E+01 4 -C2H3 0C 2H 3O 0 G 0300.00 5000.00 1000.00 1 - 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 - 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 - 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 -C2H5 0C 2H 5O 0 G 0300.00 5000.00 1000.00 1 - 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 - 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 - 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 -HCCO OC 2H 1O 1 G 0300.00 5000.00 1000.00 1 - 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 - 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 --0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 -CH2CHO 0C 2H 3O 1 G 0300.00 5000.00 1000.00 1 - 0.05976E+02 0.08131E-01 -0.02744E-04 0.04070E-08 -0.02176E-12 2 - 0.04903E+04 -0.05045E+02 -5.49040E+01 4.51253E-01 -1.17037E-03 3 - 1.30375E-06 -5.19201E-10 7.54530E+03 2.51103E+02 4 -!coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! -CH3CO 0C 2H 3O 1 G 0300.00 5000.00 1000.00 1 - 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 --5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 --8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 -C2H4OHP 0C 2H 5O 1 G 0300.00 5000.00 1000.00 1 - 9.39205E+00 7.10512E-03 -1.46197E-06 1.56731E-10 -7.08032E-15 2 --7.55283E+03 -2.24447E+01 -1.60895E-01 3.69785E-02 -4.20936E-05 3 - 2.86827E-08 -8.21586E-12 -4.88243E+03 2.65306E+01 4 -C2H4OHS 0C 2H 5O 1 G 0300.00 5000.00 1000.00 1 - 8.62875E+00 7.87632E-03 -1.71370E-06 1.94535E-10 -9.32452E-15 2 --1.13847E+04 -1.81140E+01 1.77720E+00 2.41611E-02 -1.64825E-05 3 - 6.75643E-09 -1.21081E-12 -9.15277E+03 1.84275E+01 4 -C2H5O 0C 2H 5O 1 G 0300.00 5000.00 1000.00 1 - 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 --6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 - 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 -CH2OHCO 0C 2H 3O 2 G 0300.00 5000.00 1000.00 1 - 1.10189E+01 4.53439E-03 -8.65589E-07 8.88128E-11 -3.95962E-15 2 --3.35939E+04 -3.29218E+01 1.28829E-01 3.46503E-02 -3.43482E-05 3 - 1.86734E-08 -4.32868E-12 -3.03821E+04 2.38157E+01 4 -C2H4O2H 0C 2H 5O 2 G 0300.00 5000.00 1000.00 1 - 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 --1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 - 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 -C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 - .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 - .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 --.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 -C3H6 0C 3H 6 G 0300.00 5000.00 1000.00 1 - .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 --.27056152E+03 -.24723434E+01 .55598283E+00 .27091531E-01 -.10752104E-04 3 --.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 -C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 - .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 --.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 --.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 -C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 - .82167263E+01 .75165699E-02 -.28333620E-05 .48376197E-09 -.31125981E-13 2 - .53914359E+05 -.19323837E+02 .45411844E+01 .16946664E-01 -.58588685E-05 3 --.70578716E-08 .47811238E-11 .54806316E+05-.54062080E+00 4 -C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 - .74600129E+01 .13268776E-01 -.48047741E-05 .79804358E-09 -.50392033E-13 2 - .33450691E+05 -.13594856E+02 .18884374E+01 .27130427E-01 -.11816426E-04 3 --.46318047E-08 .40962659E-11 .34956789E+05 .15309685E+02 4 -C4H6 0C 4H 6 G 0300.00 5000.00 1000.00 1 - .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 - .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 --.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 -UC4H8 0C 4H 8 G 0300.00 5000.00 1000.00 1 - .12072002E+02 .17483519E-01 -.47358262E-05 .63614963E-09 -.34500855E-13 2 - .34200605E+04 -.37559532E+02 -.86302972E+00 .53421453E-01 -.45552202E-04 3 - .24475971E-07 -.60568863E-11 .72361128E+04 .29821739E+02 4 -NC4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 - .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 --.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 --.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 -C2H3CHO 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 - .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 - -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 - .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 -C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 - .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 - -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 - -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 -CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 - .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 - -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 - -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 -CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 - .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 - -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 - .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 -NC3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 - .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 - -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 - -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 -HOCH2CH2OH 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 - .94605846E+01 .00000000E+00 .00000000E+00 .00000000E+00 .00000000E+00 2 - -.50706793E+05 -.15255096E+02 .94605846E+01 .00000000E+00 .00000000E+00 3 - .00000000E+00 .00000000E+00 -.50706793E+05 -.15255096E+02 4 -CH3COCH3 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 - .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 - -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 - -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 -C2H5COCH3 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 - .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 - -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 - -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 -CH3COCHO 0C 3H 4O 2 G 0300.00 5000.00 1000.00 1 - .89256687E+01 .13401341E-01 -.45334914E-05 .71644690E-09 -.43629983E-13 2 - -.36391773E+05 -.23305817E+02 .36583393E+01 .17818777E-01 .12335082E-04 3 - -.25004601E-07 .96781515E-11 -.34470117E+05 .63711262E+01 4 -CH3COCH2OH 0C 3H 6O 2 G 0300.00 5000.00 1000.00 1 - .18422323E+02 .15847507E-02 .22200786E-05 -.75747592E-09 .68857395E-13 2 - -.52232094E+05 -.69094208E+02 .29494412E+01 .29086677E-01 -.10206494E-04 3 - -.26419480E-09 .92838457E-13 -.46496102E+05 .16329613E+02 4 -CH3COCOCH3 0C 4H 6O 2 G 0300.00 5000.00 1000.00 1 - .10088178E+02 .20814884E-01 -.72801195E-05 .11796960E-08 -.73203515E-13 2 - -.44156449E+05 -.21426254E+02 .20524170E+01 .39215170E-01 -.16422011E-04 3 - -.39475361E-08 .38206075E-11 -.41770484E+05 .20989098E+02 4 -END -REACTIONS -!REACTIONS DE LA MATRICE O(0)C(y)H(z)! -!REACTIONS DE H2! -H2+M=H+H+M 2.2E14 0. 95.7E3 !(1,-1) -!REACTIONS DE C -C+H2=CH+H 4.0E14 0. 23.3E3 !(2,-2) -!REACTIONS DE CH2(S) -CH2(S)+M=CH2+M 6.0E12 0. 0. !(3,-3) -CH2(S)+H=CH+H2 3.0E13 0. 0. !(4,-4) -!REACTIONS DE CH2 -CH2+H=CH+H2 6.0E12 0. -1.8E3 !(5,-5) -CH2+C=C2H+H 5.0E13 0. 0. !(6,-6) -CH2+CH2=>C2H2+H+H 1.2E14 0. 0.8E3 !(7) -!REACTIONS DE CH3 -CH3+M=CH2+H+M 1.0E16 0. 90.4E3 !(8,-8) -CH3+H=CH2(S)+H2 6.0E13 0. 15.0E3 !(9,-9) -CH3+CH=C2H3+H 3.0E13 0. 0. !(10,-10) -CH3+CH2(S)=C2H4+H 1.8E13 0. 0. !(11,-11) -CH3+CH2=C2H4+H 4.2E13 0. 0. !(12,-12) -CH3+C=C2H2+H 5.0E13 0. 0. !(13,-13) -CH3+CH3(+M)=C2H6(+M) 3.6E13 0. 0. !(14,-14) - LOW /1.3E41 -7. 3.0E3/ -!-------------------------------------------------------------------------------------! -!fittings (20/12/94, F. Battin-Leclerc) on CH4-02 system in PSR between 500 and 1300C! -!CH3+CH3(+M)=C2H6(+M) 1.5E14 0. 0.! !(14,-14)! -! LOW /5.2E41 -7. 3.0E3/! -!-------------------------------------------------------------------------------------! - TROE /0.62 73. 1180./ -CH3+CH3=C2H5+H 3.0E13 0. 13.5E3 !(15,-15) -!-------------------------------------------------------------------------------------! -!fittings (20/12/94, F. Battin-Leclerc) on CH4-02 system in PSR between 500 and 1300C! -!CH3+CH3=C2H5+H 1.5E14 0. 13.5E3! !(15,-15)! -!-------------------------------------------------------------------------------------! -CH3+CH3=C2H4+H2 2.1E14 0. 19.3E3 !(16,-16)! -!REACTIONS DE CH4 -CH4(+M)=CH3+H(+M) 2.4E16 0. 104.5E3 !(17,-17) - LOW /4.5E17 0. 90.5E3/ - TROE /1. 1. 1350. 7830./ -CH4+H=CH3+H2 1.3E4 3. 8.0E3 !(18,-18) -CH4+CH=C2H4+H 3.0E13 0. -0.4E3 !(19,-19) -CH4+CH2(S)=CH3+CH3 4.2E13 0. 0. !(20,-20) -!REACTIONS DE C2H -C2H+CH2(S)=C2H2+CH 1.8E13 0. 0. !(21,-21) -C2H+CH2=C2H2+CH 1.8E13 0. 0. !(22,-22) -C2H+CH4=C2H2+CH3 1.2E12 0. 0. !(23,-23) -C2H+C2H=C4H2 1.8E13 0. 0. !(24,-24) -!REACTIONS DE C2H2 -C2H2=C2H+H 2.6E15 0. 123.9E3 !(25,-25) -C2H2+H=C2H+H2 6.6E13 0. 27.7E3 !(26,-26) -C2H2+CH2(S)=C3H4 1.7E14 0. 0. !(27,-27) -C2H2+CH2=C3H4 3.5E12 0. 0. !(28,-28) -C2H2+CH3=C3H4+H 6.7E19 -2.08 31.6E3 !(29,-29) -C2H2+C2H=C4H2+H 9.0E13 0. 0. !(30,-30) -C2H2+C2H2=C4H4 5.5E12 0. 37.0E3 !(31,-31) -!REACTIONS DE C2H3 -C2H3(+M)=C2H2+H(+M) 2.0E14 0. 40.0E3 !(32,-32) - LOW /4.1E41 -7.5 45.3E3/ - TROE /0.35 1. 1.0E8/ -C2H3+H=C2H2+H2 1.2E13 0. 0. !(33,-33) -C2H3+CH2(S)=C2H2+CH3 1.8E13 0. 0. !(34,-34) -C2H3+CH2=C2H2+CH3 1.8E13 0. 0. !(35,-35) -C2H3+CH3=CH4+C2H2 3.9E11 0. 0. !(36,-36) -C2H3+CH3=C3H6 2.5E13 0. 0. !(37,-37) -C2H3+C2H=C4H4 1.8E13 0. 0. !(38,-38) -C2H3+C2H=2C2H2 9.6E11 0. 0. !(39,-39) -C2H3+C2H2=C4H4+H 2.0E12 0. 5.0E3 !(40,-40) -C2H3+C2H3=C4H6 9.6E12 0. 0. !(41,-41) -C2H3+C2H3=C2H4+C2H2 9.6E11 0. 0. !(42,-42) -!REACTIONS DE C2H4 -C2H4+M=C2H2+H2+M 3.5E16 0. 71.3E3 !(43,-43) -C2H4+M=C2H3+H+M 2.6E17 0. 96.2E3 !(44,-44) -C2H4+H=C2H3+H2 5.4E14 0 14.8E3 !(45,-45) -C2H4+CH=C3H4+H 1.3E14 0. -0.3E3 !(46,-46) -C2H4+CH2(S)=C3H6 9.6E13 0. 0. !(47,-47) -C2H4+CH2=C3H6 3.2E12 0. 5.1E3 !(48,-48) -C2H4+CH3=CH4+C2H3 4.1E12 0. 11.1E3 !(49,-49) -C2H4+C2H=C4H4+H 1.2E13 0. 0. !(50,-50) -C2H4+C2H3=C4H6+H 5.0E11 0. 7.3E3 !(51,-51) -!REACTIONS DE C2H5 -C2H5(+M)=C2H4+H(+M) 8.2E13 0. 40.0E3 !(52,-52) - LOW /1.0E18 0. 33.3E3/ - TROE /0.75 97. 1379./ -C2H5+H=C2H4+H2 1.8E12 0. 0. !(53,-53) -C2H5+H=C2H6 3.6E13 0. 0. !(54,-54> -C2H5+CH2(S)=C2H4+CH3 9.0E12 0. 0. !(55,-55) -C2H5+CH2(S)=C3H6+H 9.0E12 0. 0. !(56,-56) -C2H5+CH2=C2H4+CH3 1.8E13 0. 0. !(57,-57) -C2H5+CH3=C2H4+CH4 1.1E12 0. 0. !(58,-58) -C2H5+CH3=C3H8 3.4E13 0. 0. !(59,-59) -C2H5+C2H=C2H2+C2H4 1.8E12 0 0. !(60,-60) -C2H5+C2H3=UC4H8 1.5E13 0. 0. !(61,-61) -C2H5+C2H3=2C2H4 4.8E11 0. 0. !(62,-62) -C2H5+C2H3=C2H2+C2H6 4.8E11 0. 0. !(63,-63) -C2H5+C2H5=C2H4+C2H6 1.4E12 0. 0. !(64,-64) -C2H5+C2H5=NC4H10 1.1E13 0. 0. !(65,-65) -!REACTIONS DE C2H6 -C2H6+M=C2H4+H2+M 2.3E17 0. 67.4E3 !(66,-66) -C2H6+H=C2H5+H2 1.4E9 1.5 7.4E3 !(67,-67) -C2H6+CH=C3H6+H 1.1E14 0. -0.3E3 !(68,-68) -C2H6+CH2(S)=CH3+C2H5 1.1E14 0. 0. !(69,-69) -C2H6+CH3=C2H5+CH4 1.5E-7 6.0 5.8E3 !(70,-70) -C2H6+C2H=C2H2+C2H5 3.6E12 0. 0. !(71,-71) -C2H6+C2H3=C2H5+C2H4 6.0E2 3.3 10.5E3 !(72,-72) -!REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 -!REACTIONS DE O -O+H2=OH+H 5.1E4 2.67 6.2E3 !(73,-73) -O+CH=CO+H 3.9E13 0. 0. !(74,-74) -O+CH=C+OH 1.5E13 0. 4.7E3 !(75,-75) -O+CH2(S)=>CO+2H 1.5E13 0. 0. !(76) -O+CH2(S)=CO+H2 1.5E13 0. 0. !(77,-77) -O+CH2=>CO+2H 7.2E13 0. 0. !(78) -O+CH2=CO+H2 4.8E13 0. 0. !(79,-79) -O+CH3=CH2O+H 8.4E13 0. 0. !(80,-80) -O+CH3=CH3O 8.0E15 -2.12 0.6E3 !(81,-81) -O+CH4=CH3+OH 7.2E8 1.56 8.4E3 !(82,-82) -O+C2H=CH+CO 1.0E13 0. 0. !(83,-83) -O+C2H2=HCCO+H 6.5E3 2.8 0.5E3 !(84,-84) -O+C2H2=CH2+CO 1.5E4 2.8 0.5E3 !(85,-85) -O+C2H3=CH3+CO 3.0E13 0. 0. !(86,-86) -O+C2H3=CH2CO+H 9.6E13 0. 0. !(87,-87) -O+C2H4=CH3+HCO 8.1E6 1.88 0.2E3 !(88,-88) -O+C2H4=CH2O+CH2 4.00E5 1.88 0.2E3 !(89,-89) -O+C2H4=CH2CO+H2 6.6E5 1.88 0.2E3 !(90,-90) -O+C2H4=CH2CHO+H 4.7E6 1.88 0.2E3 !(91,-91) -O+C2H4=OH+C2H3 1.5E7 1.91 3.7E3 !(92,-92) -O+C2H5=CH2O+CH3 1.1E13 0. 0. !(93,-93) -O+C2H5=CH3CHO+H 5.5E13 0. 0. !(94,-94) -O+C2H5=C2H4+OH 3.0E13 0. 0. !(95,-95) -O+C2H6=C2H5+OH 1.0E9 1.5 5.8E3 !(96,-96) -!REACTIONS DE OH -OH+M=O+H+M 2.4E15 0. 99.0E3 !(97,-97> -OH+H+M=H2O+M 2.4E22 -2.0 0. !(98,-98) -OH+H2=H+H2O 1.0E8 1.6 3.3E3 !(99,-99) -OH+C=CO+H 5.0E13 0. 0. !(100,-100) -OH+CH=HCO+H 3.0E13 0. 0. !(101,-101) -OH+CH2(S)=CH2O+H 3.0E13 0. 0. !(102,-102) -OH+CH2=CH2O+H 1.8E13 0. 0. !(103,-103) -OH+CH3=CH2(S)+H2O 7.2E13 0. 2.7E3 !(104,-104) -OH+CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(105,-105) - LOW /1.6E44 -8.2 0./ - TROE /0.82 200. 1438./ -OH+CH3=CH2O+H2 3.2E12 -0.53 10.8E3 !(106,-106) -OH+CH3=CH3O+H 5.7E12 -0.23 13.9E3 !(107,-107) -OH+CH4=CH3+H2O 1.6E7 1.83 2.7E3 !(108,-108) -OH+C2H=C2H2+O 1.8E13 0. 0. !(109,-109) -OH+C2H=CH2+CO 1.8E13 0. 0. !(110,-110) -OH+C2H=HCCO+H 2.0E13 0. 0. !(111,-111) -OH+C2H2=C2H+H2O 1.4E4 2.68 12.0E3 !(112,-112) -OH+C2H2=CH2CO+H 2.2E-4 4.5 -1.0E3 !(113,-113) -OH+C2H2=CH3+CO 4.8E-4 4. -2.0E3 !(114,-114) -OH+C2H3=C2H2+H2O 3.0E13 0. 0. !(115,-115) -OH+C2H3=CH3CHO 3.0E13 0. 0. !(116,-116) -OH+C2H4=C2H3+H2O 2.0E13 0. 5.9E3 !(117,-117) -OH+C2H4=CH3+CH2O 2.0E12 0. 0.9E3 !(118,-118) -OH+C2H5=C2H4+H2O 2.4E13 0. 0. !(119,-119) -OH+C2H5=>CH3+H+CH2O 2.4E13 0. 0. !(120) -OH+C2H6=C2H5+H2O 7.2E6 2. 0.9E3 !(121,-121) -OH+OH=H2O+O 1.5E9 1.14 0.1E3 !(122,-122) -!REACTIONS DE H2O -H2O+CH=CH2OH 5.7E12 0. -0.8E3 !(123,-123) -H2O+CH2(S)=CH3OH 1.8E13 0. 0. !(124,-124) -!REACTIONS DE CO -CO+CH3(+M)=CH3CO(+M) 5.0E11 0. 6.9E3 !(125,-125) - LOW /1.1E14 0. 3.8E3/ - TROE /0.5 1. 1.0E8/ -CO+O+M=CO2+M 6.2E14 0. 3.0E3 !(126,-126) -CO+OH=CO2+H 6.3E6 1.5 -0.5E3 !(127,-127) -!REACTIONS DE HCO -HCO+M=H+CO+M 1.6E14 0. 15.7E3 !(128,-128) -HCO+H=H2+CO 9.0E13 0. 0. !(129,-129) -HCO+H=O+CH2 4.0E13 0. 102.5E3 !(130,-130) -HCO+CH2(S)=CH3+CO 1.8E13 0. 0. !(131,-131) -HCO+CH2=CH3+CO 1.8E13 0. 0. !(132,-132) -HCO+CH3=CH4+CO 1.2E14 0. 0. !(133,-133) -HCO+CH3=CH3CHO 1.8E13 0. 0. !(134,-134) -HCO+CH4=CH3+CH2O 7.3E3 2.85 22.4E3 !(135,-135) -HCO+C2H=C2H2+CO 6.0E13 0. 0. !(136,-136) -HCO+C2H3=C2H4+CO 9.0E13 0. 0. !(137,-137) -HCO+C2H3=C2H3CHO 1.8E13 0. 0. !(138,-138) -HCO+C2H4=C2H3+CH2O 9.0E10 0. 5.4E3 !(139,-139) -HCO+C2H5=C2H6+CO 1.2E14 0. 0. !(140,-140) -HCO+C2H5=C2H5CHO 1.8E13 0. 0. !(141,-141) -HCO+C2H6=C2H5+CH2O 4.7E4 2.72 18.2E3 !(142,-142) -HCO+O=H+CO2 3.0E13 0. 0. !(143,-143) -HCO+O=OH+CO 3.0E13 0. 0. !(144,-144) -HCO+OH=H2O+CO 1.1E14 0. 0. !(145,-145) -HCO+HCO=CH2O+CO 3.0E13 0. 0. !(146,-146) -!REACTIONS DE CH2O -CH2O+M=HCO+H+M 4.9E35 -5.54 96.3E3 !(147,-147) -CH2O+M=CO+H2+M 1.1E36 -5.54 96.3E3 !(148,-148) -CH2O+H=HCO+H2 1.3E8 1.62 2.1E3 !(149,-149) -CH2O+CH=CH2CHO 9.6E13 0. -0.5E3 !(150,-150) -CH2O+CH2(S)=CH3+HCO 1.2E12 0. 0. !(151,-151) -CH2O+O=HCO+OH 4.1E11 0.57 2.7E3 !(152,-152) -CH2O+OH=HCO+H2O 3.4E9 1.18 -0.4E3 !(153,-153) -!REACTIONS DE CH3O -CH3O+M=CH2O+H+M 5.4E13 0. 13.4E3 !(154,-154) -CH3O+H=CH2O+H2 1.8E13 0. 0. !(155,-155) -CH3O+CH2(S)=CH3+CH2O 1.8E13 0. 0. !(156,-156) -CH3O+CH2=CH3+CH2O 1.8E13 0. 0. !(157,-157) -CH3O+CH3=CH2O+CH4 2.4E13 0. 0. !(158,-158) -CH3O+CH3=CH3OCH3 1.2E13 0. 0. !(159,-159) -CH3O+CH4=CH3+CH3OH 1.6E11 0. 8.8E3 !(160,-160) -CH3O+C2H=CH2O+C2H2 2.4E13 0. 0. !(161,-161) -CH3O+C2H3=CH2O+C2H4 2.4E13 0. 0. !(162,-162) -CH3O+C2H4=CH2O+C2H5 1.2E11 0. 6.7E3 !(163,-163) -CH3O+C2H5=CH2O+C2H6 2.4E13 0. 0. !(164,-164) -CH3O+C2H6=C2H5+CH3OH 2.4E11 0. 7.0E3 !(165,-165) -CH3O+O=CH2O+OH 1.8E12 0. 0. !(166,-166) -CH3O+OH=CH2O+H2O 1.8E13 0. 0. !(167,-167) -CH3O+CO=CH3+CO2 1.6E13 0. 11.7E3 !(168,-168) -CH3O+HCO=CH3OH+CO 9.1E13 0. 0. !(169,-169) -CH3O+CH2O=CH3OH+HCO 1.0E11 0. 3.0E3 !(170,-170) -CH3O+CH3O=CH3OH+CH2O 6.0E13 0. 0. !(171,-171) -CH3O+CH3O=CH3OOCH3 1.8E12 0. 0. !(172,-172) -!REACTIONS DE CH2OH -CH2OH+M=H+CH2O+M 4.5E25 -2.5 34.2E3 !(173,-173) -CH2OH+H=CH3+OH 9.6E13 0. 0. !(174,-174) -CH2OH+H=CH2O+H2 6.0E12 0. 0. !(175,-175) -CH2OH+H2=CH3OH+H 6.7E5 2. 13.4E3 !(176,-176) -CH2OH+CH2(S)=CH3CHO+H 1.8E13 0. 0. !(177,-177) -CH2OH+CH2=C2H4+OH 2.4E13 0. 0. !(178,-178) -CH2OH+CH2=CH3+CH2O 1.2E12 0. 0. !(179,-179) -CH2OH+CH3=CH4+CH2O 1.4E13 0. 0. !(180,-180) -CH2OH+CH3=C2H5OH 1.2E13 0. 0. !(181,-181) -CH2OH+CH4=CH3OH+CH3 21.7 3.1 16.2E3 !(182,-182) -CH2OH+C2H=C2H2+CH2O 4.8E13 0. 0. !(183,-183) -CH2OH+C2H2=C2H3+CH2O 7.2E11 0. 9.0E3 !(184,-184) -CH2OH+C2H3=C2H4+CH2O 3.0E13 0. 0. !(186,-186) -CH2OH+C2H5=C2H4+CH3OH 2.4E12 0. 0. !(187,-187) -CH2OH+C2H5=C2H6+CH2O 2.4E12 0. 0. !(188,-188) -CH2OH+C2H5=NC3H7OH 1.2E13 0. 0. !(189,-189) -CH2OH+C2H6=CH3OH+C2H5 199. 3. 14.0E3 !(190,-190) -CH2OH+O=CH2O+OH 4.2E13 0. 0. !(191,-191) -CH2OH+OH=H2O+CH2O 2.4E13 0. 0. !(192,-192) -CH2OH+H2O=CH3OH+OH 1.6E14 0. 26.3E3 !(193,-193) -CH2OH+HCO=CH3OH+CO 1.2E14 0. 0. !(194,-194) -CH2OH+HCO=CH2O+CH2O 1.8E14 0. 0. !(195,-195) -CH2OH+CH2O=CH3OH+HCO 5.5E3 2.8 5.9E3 !(196,-196) -CH2OH+CH3O=CH3OH+CH2O 2.4E13 0. 0. !(197,-197) -CH2OH+CH2OH=CH3OH+CH2O 4.8E12 0. 0. !(198,-198) -CH2OH+CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(199,-199) -!REACTIONS DE CH3OH -CH3OH+H=CH3+H2O 2.0E14 0. 5.3E3 !(200,-200) -CH3OH+H=CH3O+H2 4.2E6 2.1 4.9E3 !(201,-201) -CH3OH+CH2(S)=CH2OH+CH3 1.5E12 0. 0. !(202,-202) -CH3OH+CH2=CH3+CH2OH 31.9 3.2 7.2E3 !(203,-203) -CH3OH+CH2=CH3+CH3O 14.4 3.1 6.9E3 !(204,-204) -CH3OH+C2H=C2H2+CH2OH 6.0E12 0. 0. !(205,-205) -CH3OH+C2H=C2H2+CH3O 1.2E12 0. 0. !(206,-206) -CH3OH+C2H3=C2H4+CH2OH 31.9 3.2 7.2E3 !(207,-207) -CH3OH+C2H3=C2H4+CH3O 14.4 3.1 6.9E3 !(208,-208) -CH3OH+O=CH2OH+OH 3.4E13 0. 5.5E3 !(209,-209) -CH3OH+O=CH3O+OH 1.0E13 0. 4.7E3 !(210,-210) -CH3OH+OH=CH3O+H2O 1.0E13 0. 1.7E3 !(211,-211) -CH3OH+CH3O=CH3OH+CH2OH 3.0E11 0. 4.1E3 !(212,-212) -!REACTIONS DE HCCO -HCCO+M=CH+CO+M 6.0E15 0. 58.8E3 !(213,-213) -HCCO+H=CH2+CO 1.5E14 0. 0. !(214,-214) -HCCO+CH2=C2H+CH2O 1.0E13 0. 2.0E3 !(215,-215) -HCCO+CH2=C2H3+CO 3.0E13 0. 0. !(216,-216) -HCCO+O=>CO+CO+H 9.6E13 0. 0. !(217) -HCCO+OH=>HCO+CO+H 1.0E13 0. 0. !(218) -!REACTIONS DE CH2CO -CH2CO+M=CH2(S)+CO+M 4.1E15 0. 59.3E3 !(219,-219) -CH2CO+M=HCCO+H+M 2.7E17 0. 87.0E3 !(220,-220) -CH2CO+H=CH3+CO 1.8E13 0. 3.4E3 !(221,-221) -CH2CO+H=HCCO+H2 5.0E13 0. 8.0E3 !(222,-222) -CH2CO+CH2=C2H4+CO 1.3E14 0. 0. !(223,-223) -CH2CO+O=CH2+CO2 1.8E12 0. 1.3E3 !(224,-224) -CH2CO+O=HCCO+OH 1.0E13 0. 8.0E3 !(225,-225) -CH2CO+OH=HCCO+H2O 7.5E12 0. 2.0E3 !(226,-226) -CH2CO+OH=HCO+CH2O 2.8E13 0. 0. !(227,-227) -!REACTIONS DE CH3CO -CH3CO+H=CH3+HCO 9.6E13 0. 0. !(228,-228) -CH3CO+CH2(S)=CH3+CH2CO 1.8E13 0. 0. !(229,-229) -CH3CO+CH2=CH3+CH2CO 1.8E13 0. 0. !(230,-230) -CH3CO+CH3=CH3COCH3 4.0E15 -0.8 0. !(231,-231) -CH3CO+C2H5=C2H5COCH3 3.1E14 -0.5 0. !(232,-232) -CH3CO+O=CH3+CO2 9.6E12 0. 0. !(233,-233) -CH3CO+OH=CH2CO+H2O 1.2E13 0. 0. !(234,-234) -CH3CO+OH=CH3+CO+OH 3.0E13 0. 0. !(235,-235) -CH3CO+HCO=CH3CHO+CO 9.0E12 0. 0. !(236,-236) -CH3CO+HCO=CH3COCHO 1.8E13 0. 0. !(237,-237) -CH3CO+CH2O=CH3CHO+HCO 1.8E11 0. 12.9E3 !(238,-238) -CH3CO+CH3O=CH3OH+CH2CO 6.0E12 0. 0. !(239,-239) -CH3CO+CH3O=CH2O+CH3CHO 6.0E12 0. 0. !(240,-240) -CH3CO+CH2OH=CH3COCH2OH 1.2E13 0. 0. !(241,-241) -CH3CO+CH3OH=CH3CHO+CH2OH 4.85E3 3. 12.3E3 !(242,-242) -CH3CO+CH3CO=CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243) -CH3CO+CH3CO=CH3CHO+CH2CO 1.2E13 0. 0. !(244,-244) -!REACTIONS DE CH2CHO -CH2CHO=CH3CO 1.0E13 0. 47.0E3!(245,-245) -CH2CHO=H+CH2CO 1.6E13 0. 35.0E3!(246,-246) -!REACTIONS DE CH3CHO -CH3CHO+H=H2+CH3CO 4.0E13 0. 4.2E3!(247,-247) -CH3CHO+CH3=CH3CO+CH4 1.2E11 0. 0. !(248,-248) -CH3CHO+C2H3=C2H4+CH3CO 8.1E10 0. 3.7E3!(249,-249) -CH3CHO+C2H5=C2H6+CH3CO 1.3E12 0. 8.5E3!(250,-250) -CH3CHO+O=CH3CO+OH 1.4E13 0. 2.3E3!(251,-251) -CH3CHO+OH=CH3CO+H2O 4.2E12 0. 0.5E3!(252,-252) -CH3CHO+CH3O=CH3CO+CH3OH 2.4E11 0. 1.8E3!(253,-253) -CH3CHO+CH3CO=CH3COCH3+HCO 1.7E11 0. 0. !(254,-254) -CH3CHO+CH2CHO=CH3CHO+CH3CO 2.5E7 0. 0. !(255,-255) -!REACTIONS DE C2H4O -C2H4O=CH4+CO 1.2E13 0. 57.2E3!(256,-256) -C2H4O=CH3CHO 7.3E13 0. 57.2E3!(257,-257) -C2H4O=CH3+HCO 3.6E13 0. 57.2E3!(258,-258) -C2H4O+H=H2+CH2CHO 2.0E13 0. 8.3E3!(259,-259) -C2H4O+H=H2O+C2H3 5.0E9 0. 5.0E3!(260,-260) -C2H4O+H=C2H4+OH 9.5E10 0. 5.0E3!(261,-261) -C2H4O+CH3=CH4+CH2CHO 1.1E12 0. 11.8E3!(262,-262) -C2H4O+CH3=C2H5+CH2O 1.4E11 0. 7.6E3!(263,-263) -C2H4O+CH3=C2H4+CH3O 1.5E10 0. 7.6E3!(264,-264) -C2H4O+C2H=C2H2+CH2CHO 1.2E12 0. 9.8E3!(265,-265) -C2H4O+C2H3=C2H4+CH2CHO 2.0E12 0. 9.3E3!(266,-266) -C2H4O+C2H5=C2H6+CH2CHO 6.8E11 0. 11.4E3!(267,-267) -C2H4O+O=OH+CH2CHO 1.9E12 0. 5.2E3!(268,-268) -C2H4O+OH=H2O+CH2CHO 1.8E13 0. 3.6E3!(269,-269) -C2H4O+HCO=CH2O+CH2CHO 3.7E12 0. 15.8E3!(270,-270) -C2H4O+CH3O=CH3OH+CH2CHO 1.3E12 0. 5.8E3!(271,-271) -C2H4O+CH2OH=CH3OH+CH2CHO 8.4E11 0. 13.4E3!(272,-272) -C2H4O+CH3CO=CH3CHO+CH2CHO 4.0E12 0. 17.5E3!(273,-273) -C2H4O+CH2CHO=CH3CHO+CH2CHO 6.8E11 0. 15.4E3!(274,-274) -!* assuming that C2H3O decompose rapidly to CH2CHO -!REACTIONS DE C2H5O! -C2H5O=CH2O+CH3 8.0E13 0. 21.5E3!(276,-276) -C2H5O=CH3CHO+H 2.0E14 0. 23.3E3!(277,-277) -!REACTIONS DE C2H5OH -!C2H5OH+H, O, OH =products no enough data -!REACTIONS DE O2 -O2+M=O+O+M 1.8E18 -1. 118.1E3 !(278,-278) -O2+H=OH+O 9.8E13 0. 14.8E3 !(279,-279) -O2+H+M=HO2+M 6.2E17 -0.8 0. !(280,-280) -O2+C=CO+O 1.2E14 0. 0. !(281,-281) -O2+CH=HCO+O 3.3E13 0. 0. !(282,-282) -O2+CH=CO+OH 2.0E13 0. 0. !(283,-283) -O2+CH2(S)=>CO+OH+H 3.1E12 0. 0. !(284) -O2+CH2=HCO+OH 4.3E10 0. -0.5E3 !(285,-285) -O2+CH2=CO2+H2 6.9E11 0. 0.5E3 !(286,-286) -O2+CH2=>CO2+H+H 1.6E12 0. 1.0E3 !(287) -O2+CH2=CO+H2O 1.9E10 0. -1.0E3 !(288,-288) -O2+CH2=>CO+OH+H 8.6E10 0. -0.5E3 !(289) -O2+CH2=CH2O+O 1.0E14 0. 4.5E3 !(290,-290) -O2+CH3(+M)=CH3O2(+M) 7.8E8 1.2 0. !(291,-291) - LOW /5.6E25 -3.3 0./ - TROE /0.36 1. 1.0E8/ -O2+CH3=CH3O+O 1.3E14 0. 31.3E3 !(292,-292) -O2+CH3=CH2O+OH 3.0E30 -4.69 36.6E3 !(293,-293) -O2+CH4=CH3+HO2 4.0E13 0. 56.7E3 !(294,-294) -O2+C2H=CO+HCO 2.4E12 0. 0. !(295,-295) -O2+C2H=HCCO+O 6.0E11 0. 0. !(296,-296) -O2+C2H2=C2H+HO2 1.2E13 0. 74.5E3 !(297,-297) -O2+C2H2=HCCO+OH 2.0E8 1.5 30.1E3 !(298,-298) -O2+C2H3=C2H2+HO2 1.2E11 0. 0. !(299,-299) -O2+C2H3=CH2O+HCO 3.0E12 0. -0.3E3 !(300,-300) -O2+C2H4=C2H3+HO2 4.2E13 0. 57.4E3 !(301,-301) -O2+C2H5=C2H5O2 2.2E10 0.77 -0.6E3 !(301,-301) -O2+C2H5=C2H4+HO2 8.4E11 0. 3.9E3 !(303,-303) -O2+C2H5=C2H5O+O 1.2E13 -0.2 27.9E3 !(304,-304) -O2+C2H5=CH3CHO+OH 6.0E10 0. 6.9E3 !(305,-305) -O2+C2H6=C2H5+HO2 6.0E13 0. 51.7E3 !(306,-306) -O2+OH=HO2+O 2.2E13 0. 52.5E3 !(307,-307) -O2+CO=CO2+O 2.5E12 0. 47.7E3 !(308,-308) -O2+HCO=CO+HO2 5.1E13 0. 1.7E3 !(309,-309) -O2+CH2O=HCO+HO2 2.0E13 0. 38.8E3 !(310,-310) -O2+CH3O=CH2O+HO2 2.2E10 0. 1.7E3 !(311,-311) -O2+CH2OH=CH2O+HO2 1.2E12 0. 0. !(312,-312) -O2+CH3OH=CH2OH+HO2 2.0E13 0. 44.9E3 !(313,-313) -O2+HCCO=>CO+CO+OH 1.5E12 0. 2.5E3 !(314) -O2+CH2CO=CH2O+CO2 1.0E8 0. 0. !(315,-315) -O2+CH3CO=CH3CO3 2.4E12 0. 0. !(316,-316) -O2+CH2CHO=>CH2O+OH+CO 5.9E9 0. -1.4E3 !(317) -O2+CH2CHO=CH2CO+HO2 1.0E10 0. -1.4E3 !(318,-318) -O2+CH3CHO=CH3CO+HO2 5.0E13 0. 36.4E3 !(319,-319) -O2+C2H4O=HO2+CH2CHO 5.0E13 0. 48.0E3 !(320,-320) -O2+C2H5O=CH3CHO+HO2 6.0E10 0. 1.7E3 !(321,-321) -!REACTIONS DE HO2 -HO2+H=H2+O2 4.3E13 0. 1.4E3 !(322,-322) -HO2+H=2OH 1.7E14 0. 0.9E3 !(323,-323) -HO2+H=H2O+O 3.0E13 0. 1.7E3 !(324,-324) -HO2+CH2(S)=CH2O+OH 3.0E13 0. 0. !(325,-325) -HO2+CH2=CH2O+OH 1.8E13 0. 0. !(326,-326) -HO2+CH3=CH3O+OH 1.8E13 0. 0. !(327,-327) -HO2+CH4=CH3+H2O2 9.0E12 0. 24.6E3 !(328,-328) -HO2+C2H=HCCO+OH 1.8E13 0. 0. !(329,-329) -HO2+C2H2=CH2CO+OH 6.0E9 0. 8.0E3 !(330,-330) -HO2+C2H3=>OH+CH3+CO 3.0E13 0. 0. !(331) -HO2+C2H4=CH3CHO+OH 6.0E9 0. 7.9E3 !(332,-332) -HO2+C2H4=C2H4O+OH 2.2E12 0. 17.2E3 !(333,-333) -HO2+C2H5=>CH3+CH2O+OH 2.4E13 0. 0. !(334) -HO2+C2H5=C2H4+H2O2 3.0E11 0. 0. !(335,-335) -HO2+C2H6=C2H5+H2O2 1.3E13 0. 20.4E3 !(336,-336) -HO2+OH=H2O+O2 2.9E13 0. -0.5E3 !(337,-337) -HO2+CO=CO2+OH 1.5E14 0. 23.6E3 !(338,-338) -!-------------------------------------------------------------------------------------! -!fittings (20/12/94, F. Battin-Leclerc) on CH4-02 system in PSR between 500 and 1300C! -!HO2+CO=CO2+OH 3.0E13 0. 23.6E3! !(338,-338) -!-------------------------------------------------------------------------------------! -HO2+HCO=>OH+H+CO2 3.0E13 0. 0. !(339) -HO2+CH2O=HCO+H2O2 3.0E12 0. 13.0E3 !(340,-340) -HO2+CH3O=CH2O+H2O2 3.0E11 0. 0. !(341,-341) -HO2+CH2OH=CH2O+H2O2 1.2E13 0. 0. !(342,-342) -HO2+CH3OH=CH2OH+H2O2 9.6E10 0. 12.6E3 !(343,-343) -HO2+CH3CO=>CH3+CO2+OH 3.0E13 0. 0. !(344) -HO2+CH3CHO=CH3CO+H2O2 1.0E12 0. 10.0E3 !(345,-345) -HO2+C2H4O=H2O2+CH2CHO 1.6E12 0. 15.0E3 !(346,-346) -HO2+HO2=H2O2+O2 1.9E12 0. 1.5E3 !(347,-347) - DUPLICATE -HO2+HO2=H2O2+O2 1.3E11 0. -1.7E3 !(347,-347) - DUPLICATE -!REACTIONS DE H2O2 -H2O2(+M)=OH+OH(+M) 3.0E14 0. 48.3E3 !(348,-348) - LOW /1.2E17 0. 45.3E3/ -H2O2+H=H2+HO2 1.7E12 0. 3.7E3 !(349,-349) -H2O2+H=H2O+OH 1.0E13 0. 3.6E3 !(350,-350) -H2O2+CH2(S)=CH3O+OH 3.0E13 0. 0. !(351,-351) -H2O2+C2H3=C2H4+HO2 1.2E10 0. -0.6E3 !(352,-352) -H2O2+O=OH+HO2 6.6E11 0. 4.0E3 !(353,-353) -H2O2+OH=H2O+HO2 7.8E12 0. 1.3E3 !(354,-354) -!REACTIONS DE CO2 -CO2+CH2=CH2O+CO 2.3E10 0. 0. !(355,-355) -!REACTIONS DE CH3O2 -CH3O2=CH2O+OH 1.5E13 0. 47.0E3 !(356,-356) -CH3O2+H=CH3O+OH 9.6E13 0. 0. !(357,-357) -CH3O2+H2=CH3O2H+H 3.0E13 0. 26.0E3 !(358,-358) -CH3O2+CH2(S)=CH2O+CH3O 1.8E13 0. 0. !(359,-359) -CH3O2+CH2=CH2O+CH3O 1.8E13 0. 0. !(360,-360) -CH3O2+CH3=CH3O+CH3O 5.0E12 0. -1.4E3 !(361,-361) -CH3O2+CH4=CH3O2H+CH3 1.8E11 0. 18.5E3 !(362,-362) -CH3O2+C2H=CH3O+HCCO 2.4E13 0. 0. !(363,-363) -CH3O2+C2H2=CH3O2H+C2H 5.6E11 0. 24.5E3 !(364,-364) -CH3O2+C2H3=CH3O+CH2CHO 2.4E13 0. 0. !(365,-365) -!* assuming that C2H3O decompose rapidly to CH2CHO -CH3O2+C2H4=CH3O+C2H4O 1.1E15 0. 20.0E3 !(366,-366) -CH3O2+C2H4=CH3O2H+C2H3 3.9E12 0. 24.5E3 !(367,-367) -CH3O2+C2H5=CH3O+C2H5O 2.4E13 0. 0. !(368,-368) -CH3O2+C2H6=CH3O2H+C2H5 2.9E11 0. 14.9E3 !(369,-369) -CH3O2+O=CH3O+O2 3.6E13 0. 0. !(370,-370) -CH3O2+OH=CH3OH+O2 6.0E13 0. 0. !(371,-371) -CH3O2+OH=CH3O+HO2 3.0E12 0. 0. !(372,-372) -CH3O2+CO=CH3O+CO2 1.0E14 0. 24.0E3 !(373,-373) -CH3O2+HCO=>CH3O+H+CO2 3.0E13 0. 0. !(374) -CH3O2+CH2O=CH3O2H+HCO 1.0E12 0. 12.1E3 !(375,-375) -CH3O2+CH3O=CH2O+CH3O2H 3.0E11 0. 0. !(376,-376) -CH3O2+CH2OH=>CH3O+OH+CH2O 1.2E13 0. 0. !(377) -CH3O2+CH3OH=CH3O2H+CH2OH 1.8E12 0. 13.7E3 !(378,-378) -CH3O2+CH3OH=CH3O2H+CH3O 2.8E11 0. 18.8E3 !(379,-379) -CH3O2+CH2CO=CH3O2H+HCCO 1.7E12 0. 27.0E3 !(380,-380) -CH3O2+CH3CO=CH3+CO2+CH3O 2.4E13 0. 0. !(381,-381) -CH3O2+CH3CHO=CH3O2H+CH3CO 1.0E12 0. 12.1E3 !(382,-382) -CH3O2+CH3CHO=CH3O2H+CH2CHO 1.7E12 0. 19.2E3 !(383,-383) -CH3O2+C2H4O=CH3O2H+CH2CHO 2.2E12 0. 16.0E3 !(384,-384) -CH3O2+HO2=CH3O2H+O2 2.5E11 0. -1.6E3 !(385,-385) -CH3O2+HO2=>O2+CH2O+H2O 5.0E10 0. 0. !(386) -CH3O2+H2O2=CH3O2H+HO2 2.4E12 0. 9.9E3 !(387,-387) -CH3O2+CH3O2=CH3OH+CH2O+O2 2.5E10 0. -0.8E3 !(388,-388) -CH3O2+CH3O2=CH3O+CH3O+O2 2.5E10 0. -0.8E3 !(389,-389) -!REACTIONS DE CH3O2H -CH3O2H=CH3O+OH 6.0E14 0. 42.3E3 !(390,-390) -CH3O2H+O=CH3O2+OH 2.0E13 0. 4.8E3 !(391,-391) -CH3O2H+OH=H2O+CH3O2 1.8E12 0. -0.37E3 !(392,-392) -CH3O2H+CH3O=>CH3OH+OH+CH2O 1.5E11 0. 6.5E3 !(393) -!REACTIONS DE C2H5O2 -C2H5O2=C2H4O2H 4.2E12 0. 36.9E3 !(394,-394) -C2H5O2+H2=C2H5O2H+H 7.9E12 0. 21.0E3 !(395,-395) -C2H5O2+CH3=C2H5O+CH3O 2.0E12 0. -1.2E3 !(396,-396) -C2H5O2+CH4=C2H5O2H+CH3 3.9E12 0. 24.0E3 !(397,-397) -C2H5O2+C2H2=C2H5O2H+C2H 5.6E11 0. 24.4E3 !(398,-398) -C2H5O2+C2H4=C2H5O2H+C2H3 3.9E12 0. 24.4E3 !(399,-399) -C2H5O2+C2H4=C2H5O+C2H4O 2.3E16 0. 21.9E3 !(400,-400) -C2H5O2+C2H6=C2H5O2H+C2H5 5.1E12 0. 19.5E3 !(401,-401) -C2H5O2+H2O=C2H5O2H+OH 5.6E12 0. 30.6E3 !(402,-402) -C2H5O2+CO=CO2+C2H5O 1.0E14 0. 24.0E3 !(403,-403) -C2H5O2+CH2O=C2H5O2H+HCO 4.5E12 0. 14.4E3 !(404,-404) -C2H5O2+CH3OH=C2H5O2H+CH3O 2.8E11 0. 18.4E3 !(405,-405) -C2H5O2+CH3OH=C2H5O2H+CH2OH 2.8E12 0. 19.5E3 !(406,-406) -C2H5O2+CH2CO=C2H5O2H+HCCO 1.7E12 0. 24.4E3 !(407,-407) -C2H5O2+CH3CHO=C2H5O2H+CH3CO 3.9E12 0. 14.4E3 !(408,-408) -C2H5O2+CH3CHO=C2H5O2H+CH2CHO 1.7E12 0. 19.5E3 !(409,-409) -C2H5O2+C2H4O=C2H5O2H+CH2CHO 2.2E12 0. 16.3E3 !(410,-410) -C2H5O2+HO2=O2+C2H5O2H 3.9E11 0. -1.3E3 !(411,-411) -!Rate constant measured between 240 and 380K -C2H5O2+H2O2=C2H5O2H+HO2 4.5E11 0. 10.8E3 !(412,-412) -C2H5O2+CH3O2=>C2H5O+CH3O+O2 2.0E11 0. 0. !(413) -C2H5O2+CH3O2H=C2H5O2H+CH3O2 1.1E12 0. 16.3E3 !(414,-414) -C2H5O2+C2H5O2=2C2H5O+O2 4.1E10 0. 0.2E3 !(415,-415) -C2H5O2+C2H5O2=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(416,-416) -!REACTIONS DE C2H4O2H -C2H4O2H=C2H4O+OH 1.5E11 0. 20.0E3 !(417,-417) -C2H4O2H=CH2OH+CH2O 2.5E13 0. 27.5E3 !(418,-418) -C2H4O2H=C2H4+HO2 2.0E13 0. 23.5E3 !(419,-419) -!REACTIONS DE C2H5O2H -C2H5O2H=C2H5O+OH 4.0E15 0. 42.9E3 !(420,-420) -C2H5O2H+H=>CH3CHO+OH+H2 3.2E13 0. 7.7E3 !(421) -C2H5O2H+CH3=>CH3CHO+OH+CH4 5.7E11 0. 8.7E3 !(422) -C2H5O2H+C2H=>CH3CHO+OH+C2H2 6.0E11 0. 9.2E3 !(423) -C2H5O2H+C2H3=>CH3CHO+OH+C2H4 1.0E12 0. 8.7E3 !(424) -C2H5O2H+C2H5=>CH3CHO+OH+C2H6 3.4E11 0. 11.4E3 !(425) -C2H5O2H+OH=>CH3CHO+OH+H2O 5.9E12 0. 0.9E3 !(426) -C2H5O2H+HCO=>CH3CHO+OH+CH2O 1.8E12 0. 16.7E3 !(427) -C2H5O2H+CH3O=>CH3CHO+OH+CH3OH 6.3E11 0. 5.5E3 !(428) -C2H5O2H+CH2OH=>CH3CHO+OH+CH3OH 4.2E11 0. 13.6E3 !(429) -C2H5O2H+CH3CO=>2CH3CHO+OH 2.0E12 0. 18.5E3 !(430) -C2H5O2H+CH2CHO=>2CH3CHO+OH 3.4E11 0. 15.7E3 !(431) -C2H5O2H+HO2=>CH3CHO+OH+H2O2 8.0E11 0. 16.2E3 !(432) -C2H5O2H+CH3O2=>CH3CHO+OH+CH3O2H 1.1E12 0. 16.7E3 !(433) -C2H5O2H+C2H5O2=>CH3CHO+OH+C2H5O2H 1.1E12 0. 16.7E3 !(434) -!REACTIONS DE CH3CO3 -CH3CO3+C2H4O=CH3CO3H+CH2CHO 1.0E12 0. 9.3E3 !(435,-436) -CH3CO3+HO2=CH3CO3H+O2 5.5E10 0. -2.6E3 !(436,-436) -CH3CO3+C2H5O2H=CH3CO3H+C2H5O2 5.0E11 0. 9.2E3 !(437,-437) -CH3CO3+C2H5O2H=>CH3CHO+OH+CH3CO3H 5.0E11 0. 9.2E3 !(438) -CH3CO3+CH3CO3=>2CH3+O2+2CO2 1.7E12 0. -1.0E3 !(439) -!REACTIONS DE CH3CO3H -CH3CO3H=>CH3+CO2+OH 1.0E16 0. 40.0E3 !(440) -END -!REFERENCES! -!Aders, W.-K.; und Wagner, H.Gg.(1973), "Untersuchungen zur Reaktion von -!Wasserstoffatomen mit Aethanol und ter.Butanol, Ber. 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Flam. (submitted) -!Scherzer, K.; Loser, U.; Stiller, W. (1987), "BSBL-Rechnungen zu -!Wasserstoffabspaltungsreaktionen durch alkenylradikale; Vinylradikale", -!Z. Chem., 27, 300. -!Schumann, H.-P.; Laidler, K. J., "The ethenoxy radical in the pyrolysis of -!acetaldehyde", Can. J. Chem., 48, 2315. -!Tsang, W. (1976),"Thermal stability of alcohols",Int. J. Chem. Kinet.,8,173. -!Tsang, W. and Hampson, R. F.(1986), "Chemical Kinetic Data Base for -!Combustion Chemistry. Part I. Methane and Related Compounds", J. Phys. Chem. -!Ref. Data, 15(3), 1087. -!Tsang, W. (1987), "Chemical Kinetic Data Base for Combustion Chemistry. Part -!2. Methanol", J. Phys. Chem. Ref. Data, 16(3), 471. -!Tsuboi, T. and Hashimoto, K. (1981), "Shock Tube Study on Homogeneous -!Oxidation of Methanol", Combust. Flame, 42, 61. -!Vandooren, J.; Van Tiggelen, P. J. (1977), "Reaction mechanisms of -!combustion in low pressure acetylene-oxygen flames", Symp. Int. Combust. -!Proc., 16, 1133. -!Wagner, A. F., Slage, I. R.; Sarzynski, D.; Gutman, D. (1990), "Experimental -!and theoretical studies of the C2H5+O2 reaction kinetics", J. Phys. Chem., -!94, 1853. -!Warnatz, J. (1984), "Rate coefficients in the C/H/O system", Combustion -!Chemistry (ed. W. C. Gardiner, Jr.) Springer-Verlag, NY, 197. diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_sih4 b/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_sih4 deleted file mode 100644 index 19ceca3b37..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/chem.inp_sih4 +++ /dev/null @@ -1,117 +0,0 @@ -ELEMENTS - H O N SI -END -SPECIES -H2 O2 OH H H2O O H2O2 HO2 -SIH4 SIH3 SIH2 SIH SIO SIO2 HSIO SIH2O SIH3O SIH3O2 SIH4O2 -N2 -END -THERMO -SIH3O SI 1.H 3.O 1. N 0. G 300.000 5000.000 1 - 0.37707966E+01 0.78711497E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2 --0.13296131E+04 0.59295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3 --0.73776363E-08 0.20756105E-11-0.47884505E+03 0.16152177E+02 4 -SIH3O2 SI 1.H 3.O 2. N 0. G 300.000 5000.000 1 - 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 --0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3 --0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4 -SIH4O2 SI 1.H 4.O 2. N 0. G 300.000 5000.000 1 - 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 --0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3 --0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4 -SIH2O SI 1.H 2.O 1. N 0. G 300.000 5000.000 1 - 0.32939910E+01 0.59522360E-02-0.21083880E-05 0.33459980E-09-0.19750180E-13 2 --0.13283760E+04 0.70293210E+01 0.32032740E+01 0.44987760E-02-0.45214720E-05 3 - 0.10444300E-07-0.61720710E-11-0.12958860E+05 0.84842740E+01 4 -HSIO SI 1.H 1.O 1. N 0. G 300.000 5000.000 1 - 0.34714290E+01 0.31057530E-02-0.11005030E-05 0.17477250E-09-0.10263730E-13 2 - 0.30103527E+04 0.79153820E+01 0.30781400E+01 0.10178940E-01-0.31701710E-04 3 - 0.43635320E-08-0.19549500E-10 0.31101614E+04 0.92575020E+01 4 -SIO SI 1.H 0.O 1. N 0. G 300.000 5000.000 1 - 3.74788350E+00 8.19919430E-04-3.25253960E-07 5.73249620E-11-3.51089440E-15 2 --1.33174300E+04 3.66100339E+00 3.25282760E+00 4.18231260E-04 3.78062020E-06 3 --5.10244830E-09 1.94713170E-12-1.30903400E+04 6.66174329E+00 4 -SIO2 SI 1.H 0.O 2. N 0. S 300.000 5000.000 1 - 0.63467463E+01 0.21952215E-02 0.0 0.0 0.0 2 --0.11154241E+06-0.32060643E+02 0.63467463E+01 0.21952215E-02 0.0 3 - 0.0 0.0 -0.11154241E+06-0.32060643E+02 4 -END -REACTIONS - H2 + O2 = OH + OH 6.700E+13 0.00 47780. - H2 + OH = H2O + H 1.170E+09 1.30 3626. - O + OH = O2 + H 5.000E+14 -0.50 0. -!H + O2 = O + OH 1.940E+14 0.00 16440. - O + H2 = OH + H 5.060E+04 2.67 6290. - H + O2 + M = HO2 + M 2.800E+19 -1.25 0. - H2/2.5/ H2O/12.5/ -!OH + HO2 = H2O + O2 7.500E+12 0.00 0. - OH + HO2 = H2O + O2 7.890E+13 0.00 -497. -!H + HO2 = OH + OH 1.400E+14 0.00 1073. - H + HO2 = OH + OH 1.690E+14 0.00 874. - O + HO2 = O2 + OH 2.400E+13 0.00 1073. ! 1.4 - OH + OH = O + H2O 6.000E+08 1.30 0. - H + H + M = H2 + M 1.000E+18 -1.00 0. - H2/0.0/ H2O/0./ - H + H + H2 = H2 + H2 9.200E+16 -0.60 0. - H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. - H + OH + M = H2O + M 1.600E+22 -2.00 0. - H + O + M = OH + M 6.200E+16 -0.60 0. - O + O + M = O2 + M 1.890E+13 0.00 -1788. -!H + HO2 = H2 + O2 1.250E+13 0.00 0. - H + HO2 = H2 + O2 6.280E+13 0.00 1411. -!HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. - HO2 + HO2 = H2O2 + O2 4.200E+14 0.00 12000. -DUPLICATE - HO2 + HO2 = H2O2 + O2 1.300E+11 0.00 -1640. -DUPLICATE - H2O2 + M = OH + OH + M 6.300E+17 0.00 45500. - H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. - H2O2 + OH = H2O + HO2 1.300E+11 0.00 -1630. -DUPLICATE - H2O2 + OH = H2O + HO2 5.800E+14 0.00 9560. -DUPLICATE - H + HO2 = O + H2O 3.100E+10 0.00 3590. - O + OH + M = HO2 + M 1.000E+16 0.00 0. - H2O2 + H = H2O + OH 1.000E+13 0.00 3590. - H2O2 + O = H2O + O2 8.400E+11 0.00 4260. - H2O2 + O = OH + HO2 2.000E+13 0.00 5900. - H2 + HO2 = H2O + OH 2.100E+13 0.00 18800. - SIH4 = SIH2 + H2 1.000E+13 0.00 52700. - SIH2 + O2 = HSIO + OH 3.200E+14 0.00 8000. - SIH2 + H2O = SIH2O + H2 3.000E+12 0.00 11400. - SIH4 + O2 = SIH3 + HO2 4.000E+13 0.00 42800. - SIH4 + H = SIH3 + H2 5.000E+12 0.00 2500. - SIH4 + O = SIH3 + OH 4.200E+12 0.00 1600. - SIH4 + OH = SIH3 + H2O 9.400E+12 0.00 100. - SIH4 + HO2 = SIH3 + H2O2 2.000E+12 0.00 10000. - SIH4 + SIH3O2 = SIH3 + SIH4O2 1.100E+13 0.00 18500. - SIH3 + O2 = SIH3O2 2.000E+15 0.00 1200. - SIH3O2 = SIH3O + O 2.000E+13 0.00 34000. ! 5.e12 - SIH3O2 = SIH2O + OH 3.000E+12 0.00 4000. - SIH3O2+ HO2 = SIH4O2+ O2 3.000E+11 0.00 0. - SIH4O2+ H = SIH3O2+ H2 4.800E+13 0.00 7950. - SIH4O2 = SIH3O + OH 6.500E+14 0.0 48700. - SIH3 + O2 = SIH3O + O 1.000E+13 0.00 0. ! 2 - SIH3O + O2 = SIH2O + HO2 2.000E+13 0.00 0. - SIH3 + H = SIH2 + H2 2.000E+13 0.00 0. - SIH3 + O = SIH2O + H 2.000E+13 0.00 0. - SIH3 + OH = SIH2O + H2 6.000E+12 0.00 0. - SIH3 + HO2 = SIH2 + H2O2 2.000E+13 0.00 0. - SIH3 + SIH3 = SIH2 + SIH4 2.000E+12 0.00 0. - SIH2O + O2 = HSIO + HO2 4.000E+14 0.00 35000. - SIH2O + M = HSIO + H + M 2.000E+15 0.00 84500. - SIH2O + H = HSIO + H2 5.300E+14 0.00 10500. - SIH2O + O = HSIO + OH 1.800E+13 0.00 3080. - SIH2O + OH = HSIO + H2O 7.500E+12 0.00 170. - SIH2O + HO2 = HSIO + H2O2 1.000E+13 0.00 12000. - HSIO + M = H + SIO + M 5.000E+14 0.00 29000. - HSIO + O2 = SIO + HO2 3.000E+13 0.00 0. - HSIO + H = SIO + H2 2.000E+14 0.00 0. - HSIO + O = SIO + OH 1.000E+14 0.00 0. - HSIO + OH = SIO + H2O 1.000E+14 0.00 0. - HSIO + HO2 = SIO + H2O2 1.000E+14 0.00 0. - SIO + OH = SIO2 + H 4.000E+12 0.00 5700. - SIO + HO2 = SIO2 + OH 1.000E+12 0.00 0. - SIO + O + M = SIO2 + M 2.500E+15 0.00 4370. - SIO + O2 = SIO2 + O 4.000E+13 0.00 6500. -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/ckinterp.f b/applications/test/readCHEMKINIII/CHEMKINdata/ckinterp.f deleted file mode 100644 index 01f4184220..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/ckinterp.f +++ /dev/null @@ -1,3296 +0,0 @@ -C - PROGRAM CKINTP -C -C----------------------------------------------------------------------C -C VERSION 3.6 -C CHANGES FROM VERSION 1.0 -C 1. Changed from REAL*8 to DOUBLE PRECISION -C CHANGES FROM VERSION 1.1 -C 1. Changed CHARACTER*100 to CHARACTER*80 -C 2. Added THERMO "ALL" option -C 3. Write LENICK, LENRCK, LENCCK to binary file -C 4. Allow reaction species to end in '=' or '-' -C 5. Allow real values of elemental composition in THERMO cards -C 6. Allow upper/lower case input -C CHANGES FROM VERSION 1.2 -C 1. Reaction delimiters are now "=" or "<=>" if reversible, -C " =>" if irreversible. -C 2. Fixed an error with IFIRCH(LINE) in IPPLEN -C CHANGES FROM VERSION 1.3 -C 1. Add "unix" change blocks -C CHANGES FROM VERSION 1.4 -C 1. Modify OPEN statements -C CHANGES FROM VERSION 1.5 -C 1. Correct molecules to moles unit conversion -C 2. Correct UPCASE to avoid dimensioning errors -C CHANGES FROM VERSION 1.7 -C 1. Further correction of molecules conversion for fall-off -C and third-body reactions -C CHANGES FOR VERSION 1.8 -C 1. Change Subroutine CKUNIT to parse LINE instead of SUB(*) -C in order to correct misinterpretation of unit strings -C with slashes. -C CHANGES FOR VERSION 1.9 -C 1. First record of binary file now consists of a character -C string version, precision, and logical error flag -C CHANGES FOR VERSION 2.0 -C 1. Error in UPCASE could cause interpreter to ignore some -C keywords. -C CHANGES FOR VERSION 2.1 -C 1. 10/18/90 (F. Rupley): -C Error in scaling the pre-exponential constants RPAR(3,*) -C where REV is declared, and FPAL(3,*) for fall-off reactions, -C as RPAR(3,II)*EFAC should read RPAR(3,NREV), and -C FPAL(3,II)*EFAC should read FPAL(3,NFAL). -C This error was introduced in CKINTERP.15 during refinement -C Dof units conversion routines. -C 2. Subroutine CKDUP modified to recognize that two reactions -C may be duplicate except for a third-body species in a -C fall-off reaction. -C CHANGES FOR VERSION 2.2 -C 1. 11/14/90 (F. Rupley per M. Coltrin): -C Initialize variable NCHRG -C CHANGES FOR VERSION 2.3 -C 1. In CKPREAC, error correction of 10/18/90 (above, V2.1). -C CHANGES FOR VERSION 2.4 -C 1. Additional checking of TLO,TMID,THI for species - -C a) set initial values at -1. -C b) if user has not provided a TLO,TMID, or THI, use the -C values provided by THERMO.DAT. -C c) check that TLO < THI, TLO <= TMID <= THI -C CHANGES FOR VERSION 2.5 -C 1. Need to get TLO,THI,TMID from database BEFORE reading -C user's THERMO data (unless THERMO ALL option is used) -C CHANGES FOR VERSION 2.6 -C 1. LENRCK lengthened by II+NREV to reflect additional -C work space needed by CKRAT for a 4th parameter -C (perturbation factor). -C CHANGES FOR VERSION 2.7 -C 1. Two otherwise duplicate reactions are unique if one -C is a third body reaction and the other not. -C CHANGES FOR VERSION 2.8 -C 1. Change output format to print all 16 characters for -C a species name. -C CHANGES FOR VERSION 2.9 (2/24/92 F. Rupley) -C 1. Check that reverse (REV) parameters were given when -C RTL reverse Teller-Landauer parameters are given. -C 2. Add 2*II to length of real work space -C CHANGES FOR VERSION 3.0 (4/13/92 F. Rupley per M. Coltrin) -C 1. Correct logic in CKDUP, add argument to call list. -C CHANGES FOR VERSION 3.1 (2/24/93 F. Rupley per C. Westbrook,LLNL) -C 1. Problem in CKREAC for species starting with "M", where -C "+M" is signal for third-body. -C CHANGES FOR VERSION 3.2 (11/11/93 F. Rupley per T.U.Delft) -C 1. Ensure that SUBROUTINE CKUNIT does not check for units beyond -C end of LINE. -C CHANGES FOR VERSION 3.3 (1/26/94 F. Rupley per R. Kee) -C 1. Real stoichometric coefficients used in a supplemental way; -C NRNU total number of reactions using real stoichometry, -C IRNU array of reaction numbers, RNU real coefficients. -C CHANGES FOR VERSION 3.4 (3/15/94 F. Rupley) -C 1. DOS/PC compatibility effort includes adding file names to -C OPEN statements, removing unused variables in CALL lists, -C unusued but possibly initialized variables. -C CHANGES FOR VERSION 3.5 (4/19/94 F. Rupley) -C 1. Fix bug with index KSPEC(N) for CKBAL and CKRBAL. -C -C CKINTP interprets a formatted ASCII representation of a -C chemical reaction mechanism and creates the binary file LINK -C required by CHEMKIN. CKINTP is dimensioned as follows: -C -C MDIM = maximum number of elements in a problem; (10) -C KDIM = maximum number of species in a problem; (100) -C MAXTP= maximum number of temperatures used to fit (3) -C thermodynamic properties of species -C NPC = number of polynomial coefficients to fits (5) -C NPCP2= number of fit coefficients for a temperature range (7) -C IDIM = maximum number of reactions in a mechanism; (500) -C NPAR = number of Arrhenius parameters in a reaction; (3) -C NLAR = number of Landau-Teller parameters in a reaction; (2) -C NFAR = number of fall-off parameters in a reaction; (8) -C MAXSP= maximum number of species in a reaction (6) -C MAXTB= maximum number of third bodies for a reaction (10) -C LSYM = character string length of element and species names (16) -C -C User input is read from LIN (Unit15), a thermodynamic database -C is read from LTHRM (Unit17), printed output is assigned to LOUT -C (Unit16), and binary data is written to LINC (Unit25). -C -C REQUIRED ELEMENT INPUT: (Subroutine CKCHAR) (DIMENSION) -C -C The word 'ELEMENTS' followed by a list of element -C names, terminated by the word 'END'; -C -C The resulting element data stored in LINK is: -C MM - integer number of elements found -C ENAME(*) - CHARACTER*(*) array of element names (MDIM) -C AWT(*) - real array of atomic weights; (MDIM) -C default atomic weights are those on -C atomic weight charts; if an element -C is not on the periodic chart, or if -C it is desirable to alter its atomic -C weight, this value must be included -C after the element name, enclosed by -C slashed, i.e., D/2.014/ -C -C REQUIRED SPECIES INPUT: (Subroutine CKCHAR) -C -C The word 'SPECIES' followed by a list of species -C names, terminated by the word 'END'; -C -C The resulting species data stored in LINK is: -C KK - integer number of species found -C KNAME(*) - CHARACTER*(*) array of species names (KDIM) -C -C OPTIONAL THERMODYNAMIC DATA: (Subroutine CKTHRM) -C (If this feature is not used, thermodynamic properties are -C obtained from a CHEMKIN database.) The format for this option -C is the word 'THERMO' followed by any number of 4-line data sets: -C -C Line 1: species name, optional comments, elemental composition, -C phase, T(low), T(high), T(mid), additional elemental -C composition, card number (col. 80); -C format(A10,A14,4(A2,I3),A1,E10.0,E10.0,E8.0,(A2,I3),I1) -C Line 2: coefficients a(1--5) for upper temperature range, -C card number (col. 80); -C format(5(e15.0),I1) -C Line 3: coefficients a(6--7) for upper temperature range, -C coefficients a(1--3) for lower temperature range, -C card number (col. 80); -C format(5(e15.0),I1) -C Line 4: coefficients a(4--7) for lower temperature range, -C card number (col. 80); -C format(4(e15.0),I1) -C -C End of THERMO data is indicated by 'END' line or new keyword. -C -C The resulting thermodynamic data stored in LINK are: -C WTM(*) - real array of molecular weights (KDIM) -C KNCF(*,*)- integer composition of species (MDIM,KDIM) -C KPHSE(*) - integer phase of a species; (KDIM) -C -1(solid), 0(gas), +1(liquid). -C KCHRG(*) - ionic charge of a species; (KDIM) -C = 0 except in presence/absence of electrons -C = +n in absence of n electrons -C = -n in presence of n electons -C NCHRG - integer number of species with KCHRG<>0 -C NT(*) - array of number of temperatures used (KDIM) -C in fits -C T(*,*) - array of temperatures used in fits (MAXTP,KDIM) -C A(N,L,K) - Thermodynamic properties for (NPC+2,NTR,KDIM) -C species K consists of polynomial -C coefficients for fits to -C CP/R = SUM (A(N,L,K)*Temperature**(N-1), N=1,NPC+2) -C where T(L,K) <= Temperature < T(L+1,K), -C and, -C N=NPC+1 is formation enthalpy HO/R = A(NPC+1,L,K), -C N=NPC+2 is formation entropy SO/R = A(NPC+2,L,K) -C -C OPTIONAL REACTION INPUT: -C Reaction data is input after all ELEMENT, SPECIES and THERMO -C data in the following format: -C -C 1) (Subroutine CKREAC) -C The first line contains the keyword 'REACTIONS' and an -C optional description of units: -C -C 'MOLES' - (default), pre-exponential units are moles-sec-K; -C 'MOLECULES' - pre-exponential units are molecules and -C will be converted to moles. -C 'KELVINS' - activation energies are Kelvins, else the -C activation energies are converted to Kelvins; -C 'CAL/MOLE' - (default), activation energies are cal/mole; -C 'KCAL/MOLE' - activation energies are Kcal/mole; -C 'JOULES/MOLE' - activation energies are joules/mole; -C 'KJOULES/MOLE' - activation energies are Kjoules/mole. -C -C A description of each reaction is expected to follow. -C Required format for a reaction is a list of '+'-delimited -C reactants, followed by a list of '+'-delimited reactants, -C each preceded by its stoichiometric coefficient if greater -C than 1; separating the reactants from the products is a '=' -C if reversible reaction, else a '=>'. Following the reaction -C string on the same line are the space-delimited Arrhenius -C coefficients. -C -C If the reaction contains a third body, this is indicated by -C by the presence of an 'M' as a reactant or product or both, -C and enhancement factors for third-bodies may be defined on -C additional lines as described in (2). -C -C If the reaction contains a radiation wavelength, this is -C indicated by the presence of an 'HV' either as a reactant -C or as a product. Unless otherwise defined on additional -C lines as described in (2), the value of the wavelength is -C -1.0 if a reactant or +1.0 if a product. -C -C If the reaction is a fall-off reaction, this is indicated -C either by a '(+M)' or a '(+KNAME(K))', and there must be -C additional lines as described in (2) to define fall-off -C parameters. -C -C 2) (Subroutine CKAUXL) -C Additional information for a reaction is given on lines -C immediately following the reaction description; this data -C will consist of a 'keyword' to denote the type of data, -C followed by a '/', then the required parameters for the -C keyword, followed by another '/'. There may be more than -C one keyword per line, and there may be any number of lines. -C The keywords and required parameters are as follows: -C -C KNAME(K)/efficiency value/ - species (K) is an enhanced -C third body in the reaction -C HV/wavelength/ - radiation wavelength parameter -C LT/val1 val2/ - Landau-Teller coefficients -C LOW/val1 val2 val3/ - low fall-off parameters -C TROE/val1 val2 val3 val4/ - Troe fall-off parameters; -C if val4 is omitted, a default -C parameter will be used -C SRI/val1 val2 val3 val4/ - SRI fall-off parameters; -C if val4 is omitted, a default -C parameter will be used -C (it is an error to have both LT and Fall-off defined) -C REV/par1 par2 par3/ - reverse parameters given -C RLT/val1 val2/ - Landau-Teller coefficients for reverse -C (it is an error if REV given and not RLT) -C -C The end of all reaction data is indicated by an 'END' card or -C . -C -C Resulting reaction data stored in LINC are: -C II - integer number of reactions found -C PAR(*,*) - array of real Arrhenius coefficients (NPAR,IDIM) -C NSPEC(*) - total number of species in a reaction (IDIM) -C if NSPEC < 0, reaction is irreversible -C NREAC(*) - number of reactants only (IDIM) -C NUNK(*,*) - array of species numbers for reaction (MAXSP,IDIM) -C NU(*,*) - array of stoichiometric coefficients (MAXSP,IDIM) -C of species in a reaction, negative=reactant, -C positive=product -C -C NWL - number of reactions with radiation wavelength -C IWL(*) - integer reaction numbers (IDIM) -C WL(*) - real radiation wavelengths (IDIM) -C -C NTHB - number of reactions with third bodies -C ITHB - integer reaction numbers (IDIM) -C NTBS(*) - total number of enhanced species for NTHB (IDIM) -C NKTB(*,*) - species numbers of enhanced species (MAXTB,IDIM) -C AIK(*,*) - enhancement factors (MAXTB,IDIM) -C -C NFAL - number of fall-off reactions -C IFAL(*) - integer reaction numbers (IDIM) -C KFAL(*) - integer species number for which -C concentrations are a factor in fall-off -C calculation -C IFOP(*) - integer fall-off type number (IDIM) -C = 0 if fall-off reaction is found -C = 1 for Lindemann form -C = 2 for 6-parameter Troe form -C = 3 for 7-parameter Troe form -C = 4 for SRI form -C PFAL(*,*) - fall-off parameters (NFAR,IDIM) -C -C NLAN - number of reactions with Landau-Teller -C ILAN - integer reaction numbers (IDIM) -C PLAN - Landau-Teller parameters (NLAR,IDIM) -C -C NREV - number of reactions with reverse parameters -C IREV(*) - integer reaction numbers (IDIM) -C RPAR(*,*) - parameters (NPAR,IDIM) -C -C NRLT - number of reactions with reverse parameters -C and Landau-Teller parameters -C IRLT(*) - integer reaction numbers (IDIM) -C RLAN(*,*) - reverse Teller-Laudauer parameters (NLAR,IDIM) -C -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - PARAMETER (MDIM=50, KDIM=500, MKDIM=MDIM*KDIM, IDIM=500, LSYM=16, - 1 NPAR=3, NPIDIM=IDIM*NPAR, NPC=5, NPCP2=NPC+2, MAXTP=3, - 2 NTR=MAXTP-1, NKTDIM=NTR*NPCP2*KDIM, MAXSP=6, MAXTB=10, - 3 NLAR=2, NSIDIM=MAXSP*IDIM, NTIDIM=MAXTB*IDIM, - 4 NLIDIM=NLAR*IDIM, NFAR=8, NFIDIM=NFAR*IDIM, - 5 NTDIM=KDIM*MAXTP, NIDIM=11*IDIM, LIN=15, LOUT=16, - 6 LTHRM=17, LINC=25, CKMIN=1.0E-3, MAXORD=10, - 7 NOIDIM=MAXORD*IDIM) -C - CHARACTER KNAME(KDIM)*(LSYM), ENAME(MDIM)*(LSYM), SUB(80)*80, - 1 KEY(5)*4, LINE*80, IUNITS*80, AUNITS*4, EUNITS*4, - 2 UPCASE*4, VERS*(LSYM), PREC*(LSYM) -C - DIMENSION AWT(MDIM), KNCF(MDIM,KDIM), WTM(KDIM), KPHSE(KDIM), - 1 KCHRG(KDIM), A(NPCP2,NTR,KDIM), T(MAXTP,KDIM), NT(KDIM), - 2 NSPEC(IDIM), NREAC(IDIM), NU(MAXSP,IDIM), - 3 NUNK(MAXSP,IDIM), PAR(NPAR,IDIM), IDUP(IDIM),IREV(IDIM), - 4 RPAR(NPAR,IDIM), ILAN(IDIM), PLAN(NLAR,IDIM), - 5 IRLT(IDIM), RLAN(NLAR,IDIM), IWL(IDIM), WL(IDIM), - 6 IFAL(IDIM), IFOP(IDIM), KFAL(IDIM), PFAL(NFAR,IDIM), - 7 ITHB(IDIM),NTBS(IDIM),AIK(MAXTB,IDIM),NKTB(MAXTB,IDIM), - 8 IRNU(IDIM), RNU(MAXSP,IDIM), IORD(IDIM), - 9 KORD(MAXORD,IDIM), RORD(MAXORD,IDIM) - DIMENSION VALUE(5) -C - LOGICAL KERR, THERMO, ITHRM(KDIM) -C -C Initialize variables -C - DATA KEY/'ELEM','SPEC','THER','REAC','END'/, KERR/.FALSE./, - 1 ITASK,NCHRG,MM,KK,II,NLAN,NFAL,NTHB,NREV,NRLT,NWL, - * NRNU,NORD/13*0/, - 2 ENAME,AWT/MDIM*' ',MDIM*0.0/, THERMO/.TRUE./, - 3 T/NTDIM*-1.0/, KNAME,WTM,NT,KPHSE,KCHRG,ITHRM - 4 /KDIM*' ', KDIM*0.0, KDIM*3, KDIM*0, KDIM*0, KDIM*.FALSE./, - 5 WL,IFOP,NTBS,IDUP /IDIM*0.0, IDIM*-1, IDIM*0, IDIM*0/, - 6 NSPEC,NREAC,IREV,ILAN,IRLT,IWL,IFAL,KFAL,ITHB,IRNU,IORD - 7 /NIDIM*0/ -C - DATA NUNK,NU/NSIDIM*0, NSIDIM*0/, NKTB,AIK/NTIDIM*0,NTIDIM*-1.0/ - DATA RNU/NSIDIM*0.0/, KORD/NOIDIM*0/, RORD/NOIDIM*0.0/ - DATA PAR,RPAR/NPIDIM*0.0, NPIDIM*0.0/ - DATA PLAN,RLAN/NLIDIM*0.0, NLIDIM*0.0/ - DATA PFAL/NFIDIM*0.0/, KNCF/MKDIM*0.0/, A/NKTDIM*0.0/ -C----------------------------------------------------------------------C -C - OPEN (LOUT, FORM='FORMATTED', STATUS='UNKNOWN', FILE='chem.out') -C - VERS = '3.6' - WRITE (LOUT, 15) VERS(:3) - 15 FORMAT (/ - 1' CHEMKIN INTERPRETER OUTPUT: CHEMKIN-II Version ',A,' Apr. 1994' -C*****precision > double - 2/' DOUBLE PRECISION'/) - PREC = 'DOUBLE' -C*****END precision > double -C*****precision > single -C 2/' SINGLE PRECISION'/) -C PREC = 'SINGLE' -C*****END precision > single -C -C START OF MECHANISM INTERPRETATION -C - OPEN (LIN, FORM='FORMATTED', STATUS='UNKNOWN', FILE='chem.inp') -C - 100 CONTINUE - LINE = ' ' - READ (LIN,'(A)',END=5000) LINE - 105 CONTINUE - ILEN = IPPLEN(LINE) - IF (ILEN .EQ. 0) GO TO 100 -C - CALL CKISUB (LINE(:ILEN), SUB, NSUB) -C -C IS THERE A KEYWORD? -C - CALL CKCOMP ( UPCASE(SUB(1), 4) , KEY, 5, NKEY) - IF (NKEY .GT. 0) ITASK = 0 -C - IF (NKEY.EQ.1 .OR. NKEY.EQ.2) THEN -C -C ELEMENT OR SPECIES DATA -C - ITASK = NKEY - IF (NSUB .EQ. 1) GO TO 100 -C - DO 25 N = 2, NSUB - SUB(N-1) = ' ' - SUB(N-1) = SUB(N) - 25 CONTINUE - NSUB = NSUB-1 -C - ELSEIF (NKEY .EQ. 3) THEN -C -C THERMODYNAMIC DATA -C - IF (NSUB .GT. 1) THEN - IF ( UPCASE(SUB(2), 3) .EQ. 'ALL') THEN - THERMO = .FALSE. - READ (LIN,'(A)') LINE - CALL IPPARR (LINE, -1, 3, VALUE, NVAL, IER, LOUT) - IF (NVAL .NE. 3 .OR. IER.NE.0) THEN - KERR = .TRUE. - WRITE (LOUT, 333) - ELSE - TLO = VALUE(1) - TMID = VALUE(2) - THI = VALUE(3) - ENDIF - ENDIF - ELSE -C -C USE THERMODYNAMIC DATABASE FOR DEFAULT TLO,TMID,THI - OPEN (LTHRM, FORM='FORMATTED', STATUS='UNKNOWN', - 1 FILE='therm.dat') -C - READ (LTHRM,'(A)') LINE - READ (LTHRM,'(A)') LINE - CALL IPPARR (LINE, -1, 3, VALUE, NVAL, IER, LOUT) - IF (NVAL .NE. 3 .OR. IER.NE.0) THEN - KERR = .TRUE. - WRITE (LOUT, 333) - ELSE - TLO = VALUE(1) - TMID = VALUE(2) - THI = VALUE(3) - ENDIF - CLOSE (LTHRM) - ENDIF -C - CALL CKTHRM (LIN, MDIM, ENAME, MM, AWT, KNAME, KK, KNCF, - 1 KPHSE, KCHRG, WTM, MAXTP, NT, NTR, TLO, TMID, - 2 THI, T, NPCP2, A, ITHRM, KERR, LOUT, LINE) -C - IF (.NOT. THERMO) - 1 CALL CKPRNT (MDIM, MAXTP, MM, ENAME, KK, KNAME, WTM, KPHSE, - 2 KCHRG, NT, T, TLO, TMID, THI, KNCF, ITHRM, - 3 LOUT, KERR) - I1 = IFIRCH(LINE) - IF (UPCASE(LINE(I1:), 4) .EQ. 'REAC') GO TO 105 -C - ELSEIF (NKEY .EQ. 4) THEN -C - ITASK = 4 -C START OF REACTIONS; ARE UNITS SPECIFIED? - CALL CKUNIT (LINE(:ILEN), AUNITS, EUNITS, IUNITS) -C - IF (THERMO) THEN -C -C THERMODYNAMIC DATA - OPEN (LTHRM, FORM='FORMATTED', STATUS='UNKNOWN', - 1 FILE='therm.dat') - READ (LTHRM,'(A)') LINE - READ (LTHRM,'(A)') LINE - CALL IPPARR (LINE, -1, 3, VALUE, NVAL, IER, LOUT) - IF (NVAL .NE. 3 .OR. IER.NE.0) THEN - KERR = .TRUE. - WRITE (LOUT, 333) - ELSE - TLO = VALUE(1) - TMID = VALUE(2) - THI = VALUE(3) - ENDIF - CALL CKTHRM (LTHRM, MDIM, ENAME, MM, AWT, KNAME, KK, KNCF, - 1 KPHSE, KCHRG, WTM, MAXTP, NT, NTR, TLO, TMID, - 2 THI, T, NPCP2, A, ITHRM, KERR, LOUT, LINE) - CALL CKPRNT (MDIM, MAXTP, MM, ENAME, KK, KNAME, WTM, KPHSE, - 1 KCHRG, NT, T, TLO, TMID, THI, KNCF, ITHRM, - 2 LOUT, KERR) - THERMO = .FALSE. - CLOSE (LTHRM) - ENDIF -C - WRITE (LOUT, 1800) - GO TO 100 - ENDIF -C - IF (ITASK .EQ. 1) THEN -C -C ELEMENT DATA -C - IF (MM .EQ. 0) THEN - WRITE (LOUT, 200) - WRITE (LOUT, 300) - WRITE (LOUT, 200) - ENDIF -C - IF (NSUB .GT. 0) THEN - M1 = MM +1 - CALL CKCHAR (SUB, NSUB, MDIM, ENAME, AWT, MM, KERR, LOUT) - DO 110 M = M1, MM - IF (AWT(M) .LE. 0) CALL CKAWTM (ENAME(M), AWT(M)) - WRITE (LOUT, 400) M,ENAME(M)(:4),AWT(M) - IF (AWT(M) .LE. 0) THEN - KERR = .TRUE. - WRITE (LOUT, 1000) ENAME(M) - ENDIF - 110 CONTINUE - ENDIF -C - ELSEIF (ITASK .EQ. 2) THEN -C -C PROCESS SPECIES DATA -C - IF (KK .EQ. 0) WRITE (LOUT, 200) - IF (NSUB .GT. 0) - 1 CALL CKCHAR (SUB, NSUB, KDIM, KNAME, WTM, KK, KERR, LOUT) -C - ELSEIF (ITASK .EQ. 4) THEN -C -C PROCESS REACTION DATA -C - IND = 0 - DO 120 N = 1, NSUB - IND = MAX(IND, INDEX(SUB(N),'/')) - IF (UPCASE(SUB(N), 3) .EQ. 'DUP') IND = MAX(IND,1) - 120 CONTINUE - IF (IND .GT. 0) THEN -C -C AUXILIARY REACTION DATA -C - CALL CKAUXL (SUB, NSUB, II, KK, KNAME, LOUT, MAXSP, NPAR, - 1 NSPEC, NTHB, ITHB, NTBS, MAXTB, NKTB, AIK, - 2 NFAL, IFAL, IDUP, NFAR, PFAL, IFOP, NLAN, - 3 ILAN, NLAR, PLAN, NREV, IREV, RPAR, NRLT, IRLT, - 4 RLAN, NWL, IWL, WL, KERR, NORD, IORD, MAXORD, - 5 KORD, RORD, NUNK, NU, NRNU, IRNU, RNU) -C - ELSE -C -C THIS IS A REACTION STRING -C - IF (II .LT. IDIM) THEN -C - IF (II .GT. 0) -C -C CHECK PREVIOUS REACTION FOR COMPLETENESS -C - 1 CALL CPREAC (II, MAXSP, NSPEC, NPAR, PAR, RPAR, - 2 AUNITS, EUNITS, NREAC, NUNK, NU, KCHRG, - 3 MDIM, MM, KNCF, IDUP, NFAL, IFAL, KFAL, - 4 NFAR, PFAL, IFOP, NREV, IREV, NTHB, ITHB, - 5 NLAN, ILAN, NRLT, IRLT, KERR, LOUT, NRNU, - 6 IRNU, RNU, CKMIN) -C -C NEW REACTION -C - II = II+1 - CALL CKREAC (LINE(:ILEN), II, KK, KNAME, LOUT, MAXSP, - 1 NSPEC, NREAC, NUNK, NU, NPAR, PAR, - 2 NTHB, ITHB, NFAL, IFAL, KFAL, NWL, - 3 IWL, WL, NRNU, IRNU, RNU, KERR) -C - ELSE - WRITE (LOUT, 1070) - KERR = .TRUE. - ENDIF -C - ENDIF - ENDIF - GO TO 100 -C - 5000 CONTINUE -C -C END OF INPUT -C - IF (II .GT. 0) THEN -C -C CHECK FINAL REACTION FOR COMPLETENESS -C - CALL CPREAC (II, MAXSP, NSPEC, NPAR, PAR, RPAR, AUNITS, - 1 EUNITS, NREAC, NUNK, NU, KCHRG, MDIM, MM, - 2 KNCF, IDUP, NFAL, IFAL, KFAL, NFAR, PFAL, IFOP, - 3 NREV, IREV, NTHB, ITHB, NLAN, ILAN, NRLT, - 4 IRLT, KERR, LOUT, NRNU, IRNU, RNU, CKMIN) -C -C CHECK REACTIONS DECLARED AS DUPLICATES -C - DO 500 I = 1, II - IF (IDUP(I) .LT. 0) THEN - KERR = .TRUE. - WRITE (LOUT, 1095) I - ENDIF - 500 CONTINUE -C - WRITE (LOUT, '(/1X,A)') ' NOTE: '//IUNITS(:ILASCH(IUNITS)) -C - ELSEIF (THERMO) THEN -C -C THERE WAS NO REACTION DATA, MAKE SURE SPECIES DATA IS COMPLETE - OPEN (LTHRM, FORM='FORMATTED', STATUS='UNKNOWN', - 1 FILE='therm.dat') -C - READ (LTHRM,'(A)') LINE - READ (LTHRM,'(A)') LINE - CALL IPPARR (LINE, -1, 3, VALUE, NVAL, IER, LOUT) - IF (NVAL .NE. 3 .OR. IER.NE.0) THEN - KERR = .TRUE. - WRITE (LOUT, 333) - ELSE - TLO = VALUE(1) - TMID = VALUE(2) - THI = VALUE(3) - ENDIF - CALL CKTHRM (LTHRM, MDIM, ENAME, MM, AWT, KNAME, KK, KNCF, - 1 KPHSE, KCHRG, WTM, MAXTP, NT, NTR, TLO, TMID, - 2 THI, T, NPCP2, A, ITHRM, KERR, LOUT, LINE) - CALL CKPRNT (MDIM, MAXTP, MM, ENAME, KK, KNAME, WTM, KPHSE, - 1 KCHRG, NT, T, TLO, TMID, THI, KNCF, ITHRM, - 2 LOUT, KERR) - CLOSE (LTHRM) - ENDIF -C - IF (KERR) THEN -C - WRITE (LOUT, '(//A)') - 1 ' WARNING...THERE IS AN ERROR IN THE LINKING FILE' - DO 1150 K = 1, KK - IF (KCHRG(K) .NE. 0) NCHRG = NCHRG+1 - 1150 CONTINUE - STOP - ENDIF -C - LENICK = 1 + (3 + MM)*KK + (2 + 2*MAXSP)*II + NLAN + NRLT - 1 + 3*NFAL + (2 + MAXTB)*NTHB + NREV + NWL + NRNU - 2 + NORD*(1 + MAXORD) - LENCCK = MM + KK - LENRCK = 3 + MM + KK*(5 + MAXTP + NTR*NPCP2) + II*7 + NREV - 1 + NPAR*(II + NREV) + NLAR*(NLAN + NRLT) - 2 + NFAR*NFAL + MAXTB*NTHB + NWL + NRNU*MAXSP - 3 + NORD*MAXORD -C -C OPEN LINKING FILE -C - OPEN (LINC, FORM='UNFORMATTED', STATUS='UNKNOWN', - 1 FILE='chem.bin') -C - WRITE (LINC) VERS, PREC, KERR - WRITE (LINC) LENICK, LENRCK, LENCCK, MM, KK, II, MAXSP, - 1 MAXTB, MAXTP, NPC, NPAR, NLAR, NFAR, NREV, NFAL, - 2 NTHB, NLAN, NRLT, NWL, NCHRG, NRNU, NORD, - 3 MAXORD, CKMIN - WRITE (LINC) (ENAME(M), AWT(M), M = 1, MM) - WRITE (LINC) (KNAME(K), (KNCF(M,K),M=1,MM), KPHSE(K), - 1 KCHRG(K), WTM(K), NT(K), (T(L,K),L=1,MAXTP), - 2 ((A(M,L,K), M=1,NPCP2), L=1,NTR), K = 1, KK) -C - IF (II .GT. 0) THEN -C - WRITE (LINC) (NSPEC(I), NREAC(I), (PAR(N,I), N = 1, NPAR), - 1 (NU(M,I), NUNK(M,I), M = 1, MAXSP), I = 1, II) -C - IF (NREV .GT. 0) WRITE (LINC) - 1 (IREV(N),(RPAR(L,N),L=1,NPAR),N=1,NREV) -C - IF (NFAL .GT. 0) WRITE (LINC) - 1 (IFAL(N),IFOP(N),KFAL(N),(PFAL(L,N),L=1,NFAR), N = 1, NFAL) -C - IF (NTHB .GT. 0) WRITE (LINC) - 1 (ITHB(N),NTBS(N),(NKTB(M,N),AIK(M,N),M=1,MAXTB),N=1,NTHB) -C - IF (NLAN .GT. 0) WRITE (LINC) - 1 (ILAN(N), (PLAN(L,N), L = 1, NLAR), N = 1, NLAN) -C - IF (NRLT .GT. 0) WRITE (LINC) - 1 (IRLT(N), (RLAN(L,N), L = 1, NLAR), N=1,NRLT) -C - IF (NWL .GT. 0) WRITE (LINC) (IWL(N), WL(N), N = 1, NWL) -C - IF (NRNU .GT. 0) WRITE (LINC) -C -C NRNU, total number of reactions with real stochio. coeff. -C - 1 (IRNU(N), (RNU(M,N), M = 1, MAXSP), N = 1, NRNU) -C -C IRNU, indices of reaction numbers -C RNU, matrix of real stochiometric coefficients -C - IF (NORD .GT. 0) WRITE (LINC) -C -C NORD, total number of reactions which use "ORDER" -C - 1 (IORD(N), (KORD(L,N), RORD(L,N), L=1, MAXORD), N=1,NORD) -C -C IORD, array of reaction numbers -C KORD, array of species numbers with "ORDER" specified, -C -K for forward species, K for reverse species -C RORD, array of order coefficients - ELSE - WRITE (LOUT, '(/A)') - 1 ' WARNING...NO REACTION INPUT FOUND; ', - 2 ' LINKING FILE HAS NO REACTION INFORMATION ON IT.' - ENDIF -C - WRITE (LOUT, '(///A)') - 1 ' NO ERRORS FOUND ON INPUT...CHEMKIN LINKING FILE WRITTEN.' -C - WRITE (LOUT, '(/A,3(/A,I6))') - 1 ' WORKING SPACE REQUIREMENTS ARE', - 2 ' INTEGER: ',LENICK, - 3 ' REAL: ',LENRCK, - 4 ' CHARACTER: ',LENCCK - CLOSE (LINC) - CLOSE (LIN) - CLOSE (LOUT) -C -C----------------------------------------------------------------------C -C -C FORMATS -C - 200 FORMAT (26X,20('-')) - 300 FORMAT (26X,'ELEMENTS',5X,'ATOMIC',/26X,'CONSIDERED',3X,'WEIGHT') - 333 FORMAT (/6X,'Error...no TLO,TMID,THI given for THERMO ALL...'/) - 400 FORMAT (25X,I3,'. ',A4,G15.6) -C - 1000 FORMAT (6X,'Error...no atomic weight for element ',A) - 1070 FORMAT (6X,'Error...more than IDIM reactions...') - 1095 FORMAT (6X,'Error...no duplicate declared for reaction no.',I3) - 1800 FORMAT (///54X, '(k = A T**b exp(-E/RT))',/, - 1 6X,'REACTIONS CONSIDERED',30X,'A',8X,'b',8X,'E',/) -C - STOP - END -C----------------------------------------------------------------------C - SUBROUTINE CKCHAR (SUB, NSUB, NDIM, STRAY, RAY, NN, KERR, LOUT) -C -C Extracts names and real values from an array of CHAR*(*) -C substrings; stores names in STRAY array, real values in RAY; -C i.e. can be used to store element and atomic weight data, -C species names, etc. -C -C Input: SUB(N),N=1,NSUB - array of CHAR*(*) substrings -C NSUB - number of substrings -C NDIM - size of STRAY,RAY arrays -C NN - actual number of STRAY found -C STRAY(N),N=1,NN - CHAR*(*) array -C RAY(N),N=1,NN - Real array -C LOUT - output unit for error messages -C Output: NN - incremented if more STRAY found -C STRAY(N),N=1,NN - incremented array of STRAY -C RAY(N),N=1,NN - incremented array of reals -C KERR - logical, .TRUE. = error in data -C -C F. Rupley, Div. 8245, 2/5/88 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION RAY(*), PAR(1) - CHARACTER SUB(*)*(*), STRAY(*)*(*), ISTR*80, UPCASE*4 - LOGICAL KERR -C - ILEN = LEN(STRAY(1)) -C - DO 200 N = 1, NSUB - IF ( UPCASE(SUB(N), 3) .EQ. 'END') RETURN - ISTR = ' ' - I1 = INDEX(SUB(N),'/') - IF (I1 .EQ .1) THEN - KERR = .TRUE. - WRITE (LOUT, 130) SUB(N)(:ILASCH(SUB(N))) - ELSE - IF (I1 .LE. 0) THEN - ISTR = SUB(N) - ELSE - ISTR = SUB(N)(:I1-1) - ENDIF - CALL CKCOMP (ISTR, STRAY, NN, INUM) -C - IF (INUM .GT. 0) THEN - WRITE (LOUT, 100) SUB(N)(:ILASCH(SUB(N))) - ELSE - IF (NN .LT. NDIM) THEN - IF (ISTR(ILEN+1:) .NE. ' ') THEN - WRITE (LOUT, 120) SUB(N)(:ILASCH(SUB(N))) - KERR = .TRUE. - ELSE - NN = NN + 1 - STRAY(NN) = ' ' - STRAY(NN) = ISTR(:ILEN) - IF (I1 .GT. 0) THEN - I2 = I1 + INDEX(SUB(N)(I1+1:),'/') - ISTR = ' ' - ISTR = SUB(N)(I1+1:I2-1) - CALL IPPARR (ISTR, 1, 1, PAR, NVAL, IER, LOUT) - IF (IER .EQ. 0) THEN - RAY(NN) = PAR(1) - ELSE - KERR = .TRUE. - ENDIF - ENDIF - ENDIF - ELSE - WRITE (LOUT, 110) SUB(N)(:ILASCH(SUB(N))) - KERR = .TRUE. - ENDIF - ENDIF - ENDIF - 200 CONTINUE -C - 100 FORMAT (6X,'Warning...duplicate array element ignored...',A) - 110 FORMAT (6X,'Error...character array size too small for ...',A) - 120 FORMAT (6X,'Error...character array element name too long...',A) - 130 FORMAT (6X,'Error...misplaced value...',A) - END -C----------------------------------------------------------------------C - SUBROUTINE CKAWTM (ENAME, AWT) -C -C Returns atomic weight of element ENAME. -C Input: ENAME - CHAR*(*) element name -C Output: AWT - real atomic weight -C -C F. Rupley, Div. 8245, 11/11/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - PARAMETER (NATOM = 102) - DIMENSION ATOM(NATOM) - CHARACTER ENAME*(*), IATOM(NATOM)*2, UPCASE*2 -C - DATA (IATOM(I),ATOM(I),I=1,40) / - *'H ', 1.00797, 'HE', 4.00260, 'LI', 6.93900, 'BE', 9.01220, - *'B ', 10.81100, 'C ', 12.01115, 'N ', 14.00670, 'O ', 15.99940, - *'F ', 18.99840, 'NE', 20.18300, 'NA', 22.98980, 'MG', 24.31200, - *'AL', 26.98150, 'SI', 28.08600, 'P ', 30.97380, 'S ', 32.06400, - *'CL', 35.45300, 'AR', 39.94800, 'K ', 39.10200, 'CA', 40.08000, - *'SC', 44.95600, 'TI', 47.90000, 'V ', 50.94200, 'CR', 51.99600, - *'MN', 54.93800, 'FE', 55.84700, 'CO', 58.93320, 'NI', 58.71000, - *'CU', 63.54000, 'ZN', 65.37000, 'GA', 69.72000, 'GE', 72.59000, - *'AS', 74.92160, 'SE', 78.96000, 'BR', 79.90090, 'KR', 83.80000, - *'RB', 85.47000, 'SR', 87.62000, 'Y ', 88.90500, 'ZR', 91.22000/ -C - DATA (IATOM(I),ATOM(I),I=41,80) / - *'NB', 92.90600, 'MO', 95.94000, 'TC', 99.00000, 'RU',101.07000, - *'RH',102.90500, 'PD',106.40000, 'AG',107.87000, 'CD',112.40000, - *'IN',114.82000, 'SN',118.69000, 'SB',121.75000, 'TE',127.60000, - *'I ',126.90440, 'XE',131.30000, 'CS',132.90500, 'BA',137.34000, - *'LA',138.91000, 'CE',140.12000, 'PR',140.90700, 'ND',144.24000, - *'PM',145.00000, 'SM',150.35000, 'EU',151.96000, 'GD',157.25000, - *'TB',158.92400, 'DY',162.50000, 'HO',164.93000, 'ER',167.26000, - *'TM',168.93400, 'YB',173.04000, 'LU',174.99700, 'HF',178.49000, - *'TA',180.94800, 'W ',183.85000, 'RE',186.20000, 'OS',190.20000, - *'IR',192.20000, 'PT',195.09000, 'AU',196.96700, 'HG',200.59000/ -C - DATA (IATOM(I),ATOM(I),I=81,NATOM) / - *'TL',204.37000, 'PB',207.19000, 'BI',208.98000, 'PO',210.00000, - *'AT',210.00000, 'RN',222.00000, 'FR',223.00000, 'RA',226.00000, - *'AC',227.00000, 'TH',232.03800, 'PA',231.00000, 'U ',238.03000, - *'NP',237.00000, 'PU',242.00000, 'AM',243.00000, 'CM',247.00000, - *'BK',249.00000, 'CF',251.00000, 'ES',254.00000, 'FM',253.00000, - *'D ',002.01410, 'E',5.45E-4/ -C - CALL CKCOMP ( UPCASE(ENAME, 2), IATOM, NATOM, L) - IF (L .GT. 0) AWT = ATOM(L) - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKTHRM (LUNIT, MDIM, ENAME, MM, AWT, KNAME, KK, KNCF, - 1 KPHSE, KCHRG, WTM, MAXTP, NT, NTR, TLO, TMID, - 2 THI, T, NPCP2, A, ITHRM, KERR, LOUT, ISTR) -C -C Finds thermodynamic data and elemental composition for species -C Input: LUNIT - unit number for input of thermo properties -C MDIM - maximum number of elements allowed -C ENAME(M),M=1,MM - array of CHAR*(*) element names -C MM - total number of elements declared -C AWT(M),M=1,MM - array of atomic weights for elements -C KNAME(K),K=1,KK - array of CHAR*(*) species names -C KK - total number of species declared -C LOUT - output unit for messages -C NT(K),K=1,KK - number of temperature values -C NTR - number of temperature ranges -C Output: KNCF(M,K) - elemental composition of species -C KPHSE(K),K=1,KK - integer array, species phase -C KCHRG(K),K=1,KK - integer array of species charge -C =0, if no electrons, -C =(-1)*number of electrons present -C WTM(K),K=1,KK - array of molecular weights of species -C A(M,L,K)- array of thermodynamic coefficients -C T(N),N=1,NT - array of temperatures -C KERR - logical error flag -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION WTM(*), NT(*), T(MAXTP,*), KPHSE(*), KNCF(MDIM,*), - 1 KCHRG(*), A(NPCP2,NTR,*), AWT(*), VALUE(5) - CHARACTER ENAME(*)*(*), KNAME(*)*(*), LINE(4)*80, ELEM*16 - CHARACTER UPCASE*4, ISTR*80, SUB(80)*80 - LOGICAL KERR, ITHRM(*) -C - IF (MM.LE.0 .OR. KK.LE.0) WRITE (LOUT, 80) -C - GO TO 20 - 10 CONTINUE - ISTR = ' ' - READ (LUNIT,'(A)',END=40) ISTR - 20 CONTINUE - ILEN = IPPLEN(ISTR) - IF (ILEN .LE. 0) GO TO 10 -C - CALL CKISUB (ISTR(:ILEN), SUB, NSUB) - CALL CKCOMP (SUB(1), KNAME, KK, K) - IF (K .EQ. 0) THEN - IF (UPCASE(SUB(1), 3) .EQ. 'END' .OR. - 1 UPCASE(SUB(1), 4) .EQ. 'REAC') RETURN - GO TO 10 - ENDIF -C - IF (ITHRM(K)) GO TO 10 - ITHRM(K) = .TRUE. - LINE(1) = ' ' - LINE(1) = ISTR - DO 25 L = 2, 4 - LINE(L) = ' ' - READ (LUNIT,'(A)',END=40) LINE(L) - 25 CONTINUE -C - ICOL = 20 - DO 60 I = 1, 5 - ICOL = ICOL + 5 - IF (I .EQ. 5) ICOL = 74 - ELEM = LINE(1)(ICOL:ICOL+1) - IELEM = 0 -C - IF (LINE(1)(ICOL+2:ICOL+4) .NE. ' ') THEN - CALL IPPARR - 1 (LINE(1)(ICOL+2:ICOL+4), 0, 1, VALUE, NVAL, IER, LOUT) - IELEM = VALUE(1) - ENDIF -C - IF (ELEM.NE.' ' .AND. IELEM.NE.0) THEN - IF (UPCASE(ELEM, 1) .EQ. 'E') - 1 KCHRG(K)=KCHRG(K)+IELEM*(-1) - CALL CKCOMP (ELEM, ENAME, MM, M) - IF (M .GT. 0) THEN - KNCF(M,K) = IELEM - WTM(K) = WTM(K) + AWT(M)*FLOAT(IELEM) - ELSE - WRITE (LOUT, 100) ELEM,KNAME(K)(:10) - KERR = .TRUE. - ENDIF - ENDIF - 60 CONTINUE -C - IF (UPCASE(LINE(1)(45:),1) .EQ. 'L') KPHSE(K)=1 - IF (UPCASE(LINE(1)(45:),1) .EQ. 'S') KPHSE(K)=-1 -C -C-----Currently allows for three temperatures, two ranges; -C in future, NT(K) may vary, NTR = NT(K)-1 -C - T(1,K) = TLO - IF (LINE(1)(46:55) .NE. ' ') CALL IPPARR - 1 (LINE(1)(46:55), 0, 1, T(1,K), NVAL, IER, LOUT) -C - T(2,K) = TMID - IF (LINE(1)(66:73) .NE. ' ') CALL IPPARR - 1 (LINE(1)(66:73), 0, 1, T(2,K), NVAL, IER, LOUT) -C - T(NT(K),K) = THI - IF (LINE(1)(56:65) .NE. ' ') CALL IPPARR - 1 (LINE(1)(56:65), 0, 1, T(NT(K),K), NVAL, IER, LOUT) -C - READ (LINE(2)(:75),'(5E15.8)') (A(I,NTR,K),I=1,5) - READ (LINE(3)(:75),'(5E15.8)') - 1 (A(I,NTR,K),I=6,7),(A(I,1,K),I=1,3) - READ (LINE(4)(:60),'(4E15.8)') (A(I,1,K),I=4,7) - GO TO 10 -C - 40 RETURN - 80 FORMAT (6X,'Warning...THERMO cards misplaced will be ignored...') - 100 FORMAT (6X,'Error...element...',A,'not declared for...',A) - END -C----------------------------------------------------------------------C - SUBROUTINE CKREAC (LINE, II, KK, KNAME, LOUT, MAXSP, NSPEC, NREAC, - 1 NUNK, NU, NPAR, PAR, NTHB, ITHB, - 2 NFAL, IFAL, KFAL, NWL, IWL, WL, - 3 NRNU, IRNU, RNU, KERR) -C -C CKREAC parses the main CHAR*(*) line representing a gas-phase -C reaction; first, the real Arrhenius parameters are located and -C stored in PAR(N,I),N=1,NPAR, where I is the reaction number; -C then a search is made over the reaction string: -C -C '=','<=>': reaction I is reversible; -C '=>' : reaction I is irreversible; -C -C '(+[n]KNAME(K))': reaction I is a fall-off reaction; -C NFAL is incremented, the total number of -C fall-off reactions; -C IFAL(NFAL)=I, KFAL(NFAL)=K; -C this species is eliminated from consideration -C as a reactant or product in this reaction. -C -C '(+M)' : reaction I is a fall-off reaction; -C NFAL is incremented, IFAL(NFAL)=I, KFAL(NFAL)=0; -C -C '+[n]KNAME(K)': NSPEC(I) is incremented, the total number of -C species for this reaction; -C n is an optional stoichiometric coefficient -C of KNAME(K), if omitted, n=1; -C if this string occurs before the =/-, -C NREAC(I) is incremented, the total number of -C reactants for this reaction, NUNK(N,I)=K, and -C NU(N,I) = -n, where N=1-3 is reserved for -C reactants; -C if this string occurs after the =/-, -C NUNK(N,I) = K, and NU(N,I) = n, where N=4-6 -C is reserved for products; -C -C '+M' : I is a third-body reaction; NTHB is incremented, the -C total number of third-body reactions, and ITHB(NTHB)=I. -C -C Input: LINE - a CHAR*(*) line (from data file) -C II - the index of this reaction, and the total number -C of reactions found so far. -C KK - actual integer number of species -C KNAME(K),K=1,KK - array of CHAR*(*) species names -C LOUT - output unit for error messages -C MAXSP - maximum number of species allowed in reaction -C NPAR - number of parameters expected -C A '!' will comment out a line, or remainder of the line. -C -C Output: NSPEC - total number of reactants+products in reaction -C NREAC - number of reactants -C NUNK - species numbers for the NSPEC species -C NU - stoichiometric coefficients for the NSPEC spec. -C NFAL - total number of fall-off reactions -C IFAL - reaction numbers for the NFAL reactions -C KFAL - 3rd body species numbers for the NFAL reactions -C NTHB - total number of 3rd-body reactions -C ITHB - reaction numbers for the NTHB reactions -C NWL - number of radiation-enhanced reactions -C IWL - reaction numbers for the NWL reactions -C WL - radiation wavelengths for the NWL reactions -C KERR - logical, .TRUE. = error in data file -C -C F. Rupley, Div. 8245, 5/13/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION NSPEC(*), NREAC(*), NUNK(MAXSP,*), NU(MAXSP,*), - 1 PAR(NPAR,*), IFAL(*), KFAL(*), ITHB(*), IWL(*), WL(*), - 2 IRNU(*), RNU(MAXSP,*), IPLUS(20) - CHARACTER KNAME(*)*(*), LINE*(*), CNUM(11)*1, UPCASE*4 - CHARACTER*80 ISTR, IREAC, IPROD, ISPEC, INAME, ITEMP - LOGICAL KERR, LTHB, LWL, LRSTO - DATA CNUM/'.','0','1','2','3','4','5','6','7','8','9'/ -C - LTHB = .FALSE. - LWL = .FALSE. - NSPEC(II) = 0 - NREAC(II) = 0 -C -C----------Find NPAR real parameters------------------------ -C - CALL IPNPAR (LINE, NPAR, ISTR, ISTART) - CALL IPPARR (ISTR, 1, NPAR, PAR(1,II), NVAL, IER, LOUT) - IF (IER .NE. 0) KERR = .TRUE. -C -C-----Remove blanks from reaction string -C - INAME = ' ' - ILEN = 0 - DO 10 I = 1, ISTART-1 - IF (LINE(I:I) .NE. ' ') THEN - ILEN = ILEN+1 - INAME(ILEN:ILEN) = LINE(I:I) - ENDIF - 10 CONTINUE -C -C-----Find reaction string, product string -C - I1 = 0 - I2 = 0 - DO 25 I = 1, ILEN - IF (I1 .LE. 0) THEN - IF (INAME(I:I+2) .EQ. '<=>') THEN - I1 = I - I2 = I+2 - IR = 1 - ELSEIF (INAME(I:I+1) .EQ. '=>') THEN - I1 = I - I2 = I+1 - IR = -1 - ELSEIF (I.GT.1 .AND. INAME(I:I).EQ.'=' - 1 .AND. INAME(I-1:I-1).NE.'=') THEN - I1 = I - I2 = I - IR = 1 - ENDIF - ENDIF - 25 CONTINUE -C - IF (ILASCH(INAME).GE.45 .AND. I1.GT.0) THEN - WRITE (LOUT, 1900) II,INAME(:I1-1),(PAR(N,II),N=1,NPAR) - WRITE (LOUT, 1920) INAME(I1:) - ELSE - WRITE (LOUT, 1900) II,INAME(:45),(PAR(N,II),N=1,NPAR) - ENDIF -C - IREAC = ' ' - IPROD = ' ' - IF (I1 .GT. 0) THEN - IREAC = INAME(:I1-1) - IPROD = INAME(I2+1:) - ELSE -C -C-----did not find delimiter -C - WRITE (LOUT, 660) - KERR = .TRUE. - RETURN - ENDIF -C - LRSTO = ((INDEX(IREAC,'.').GT.0) .OR. (INDEX(IPROD,'.').GT.0)) - IF (LRSTO) THEN - NRNU = NRNU + 1 - IRNU(NRNU) = II - ENDIF -C - IF (INDEX(IREAC,'=>').GT.0 .OR. INDEX(IPROD,'=>').GT.0) THEN -C -C-----more than one '=>' -C - WRITE (LOUT, 800) - KERR = .TRUE. - RETURN - ENDIF -C -C-----Is this a fall-off reaction? -C - IF (INDEX(IREAC,'(+').GT.0 .OR. INDEX(IPROD,'(+').GT.0) THEN - KRTB = 0 - KPTB = 0 - DO 300 J = 1, 2 - ISTR = ' ' - KTB = 0 - IF (J .EQ. 1) THEN - ISTR = IREAC - ELSE - ISTR = IPROD - ENDIF -C - DO 35 N = 1, ILASCH(ISTR)-1 - IF (ISTR(N:N+1) .EQ. '(+') THEN - I1 = N+2 - I2 = I1 + INDEX(ISTR(I1:),')')-1 - IF (I2 .GT. I1) THEN - IF (ISTR(I1:I2-1).EQ.'M' .OR. - 1 ISTR(I1:I2-1).EQ.'m') THEN - IF (KTB .NE. 0) THEN - WRITE (LOUT, 630) - KERR = .TRUE. - RETURN - ELSE - KTB = -1 - ENDIF - ELSE - CALL CKCOMP (ISTR(I1:I2-1), KNAME, KK, KNUM) - IF (KNUM .GT. 0) THEN - IF (KTB .NE. 0) THEN - WRITE (LOUT, 630) - KERR = .TRUE. - RETURN - ELSE - KTB = KNUM - ENDIF - ENDIF - ENDIF - IF (KTB .NE. 0) THEN - ITEMP = ' ' - IF (I1 .EQ. 1) THEN - ITEMP = ISTR(I2+1:) - ELSE - ITEMP = ISTR(:I1-3)//ISTR(I2+1:) - ENDIF - IF (J .EQ. 1) THEN - IREAC = ' ' - IREAC = ITEMP - KRTB = KTB - ELSE - IPROD = ' ' - IPROD = ITEMP - KPTB = KTB - ENDIF - ENDIF - ENDIF - ENDIF - 35 CONTINUE - 300 CONTINUE -C - IF (KRTB.NE.0 .OR. KPTB.NE.0) THEN -C -C does product third-body match reactant third-body -C - IF (KRTB.LE.0 .AND. KPTB.LE.0) THEN -C - NFAL = NFAL + 1 - IFAL(NFAL) = II - KFAL(NFAL) = 0 -C - LTHB = .TRUE. - NTHB = NTHB + 1 - ITHB(NTHB) = II -C - ELSEIF (KRTB .EQ. KPTB) THEN - NFAL = NFAL + 1 - IFAL(NFAL) = II - KFAL(NFAL) = KRTB -C - ELSE -C - WRITE (LOUT, 640) - KERR = .TRUE. - RETURN - ENDIF - ENDIF - ENDIF -C -C----------Find reactants, products------------------------- -C - DO 600 J = 1, 2 - ISTR = ' ' - LTHB = .FALSE. - IF (J .EQ. 1) THEN - ISTR = IREAC - NS = 0 - ELSE - ISTR = IPROD - NS = 3 - ENDIF -C -C-----------store pointers to '+'-signs -C - NPLUS = 1 - IPLUS(NPLUS) = 0 - DO 500 L = 2, ILASCH(ISTR)-1 - IF (ISTR(L:L).EQ.'+') THEN - NPLUS = NPLUS + 1 - IPLUS(NPLUS) = L - ENDIF - 500 CONTINUE - NPLUS = NPLUS + 1 - IPLUS(NPLUS) = ILASCH(ISTR)+1 -C - NSTART = 1 - 505 CONTINUE - N1 = NSTART - DO 510 N = NPLUS, N1, -1 - ISPEC = ' ' - ISPEC = ISTR(IPLUS(N1)+1 : IPLUS(N)-1) -C - IF (UPCASE(ISPEC, 1).EQ.'M' .AND. - 1 (ISPEC(2:2).EQ.' ' .OR. ISPEC(2:2).EQ.'+')) THEN - IF (LTHB) THEN - WRITE (LOUT, 900) - KERR = .TRUE. - RETURN - ELSEIF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II) THEN - WRITE (LOUT, 640) - KERR = .TRUE. - RETURN - ELSE - LTHB = .TRUE. - IF (NTHB.EQ.0 .OR. - 1 (NTHB.GT.0.AND.ITHB(NTHB).NE.II)) THEN - NTHB = NTHB + 1 - ITHB(NTHB) = II - ENDIF - IF (N .EQ. NPLUS) GO TO 600 - NSTART = N - GO TO 505 - ENDIF -C - ELSEIF (UPCASE(ISPEC, 2) .EQ. 'HV') THEN - IF (LWL) THEN - WRITE (LOUT, 670) - KERR = .TRUE. - RETURN - ELSE - LWL = .TRUE. - NWL = NWL + 1 - IWL(NWL) = II - WL(NWL) = 1.0 - IF (J .EQ. 1) WL(NWL) = -1.0 - IF (N .EQ. NPLUS) GO TO 600 - NSTART = N - GO TO 505 - ENDIF - ENDIF -C -C-----------does this string start with a number? -C - IND = 0 - DO 334 L = 1, LEN(ISPEC) - NTEST = 0 - DO 333 M = 1, 11 - IF (ISPEC(L:L) .EQ. CNUM(M)) THEN - NTEST=M - IND = L - ENDIF - 333 CONTINUE - IF (NTEST .EQ. 0) GO TO 335 - 334 CONTINUE - 335 CONTINUE -C - RVAL = 1.0 - IVAL = 1 - IF (IND .GT. 0) THEN - IF (LRSTO) THEN - CALL IPPARR (ISPEC(:IND), 1, 1, RVAL, NVAL, - 1 IER, LOUT) - ELSE - CALL IPPARI (ISPEC(:IND), 1, 1, IVAL, NVAL, - 1 IER, LOUT) - ENDIF - IF (IER .EQ. 0) THEN - ITEMP = ' ' - ITEMP = ISPEC(IND+1:) - ISPEC = ' ' - ISPEC = ITEMP - ELSE - KERR = .TRUE. - RETURN - ENDIF - ENDIF -C - CALL CKCOMP (ISPEC, KNAME, KK, KNUM) - IF (KNUM .EQ. 0) THEN - IF ((N-N1) .GT. 1) GO TO 510 - WRITE (LOUT, 680) ISPEC(:ILASCH(ISPEC)) - KERR = .TRUE. - ELSE -C -C--------------a species has been found -C - IF (J .EQ. 1) THEN - IVAL = -IVAL - RVAL = -RVAL - ENDIF -C -C--------------increment species coefficient count -C - NNUM = 0 - IF (LRSTO) THEN - DO 110 K = 1, NS - IF (KNUM.EQ.NUNK(K,II) .AND. - 1 RNU(K,NRNU)/RVAL.GT.0) THEN - NNUM = K - RNU(NNUM,NRNU) = RNU(NNUM,NRNU) + RVAL - ENDIF - 110 CONTINUE - ELSE - DO 111 K = 1, NS - IF (KNUM.EQ.NUNK(K,II) .AND. - 1 NU(K,II)/IVAL.GT.0) THEN - NNUM=K - NU(NNUM,II) = NU(NNUM,II) + IVAL - ENDIF - 111 CONTINUE - ENDIF -C - IF (NNUM .LE. 0) THEN -C -C-----------------are there too many species? -C - IF (J.EQ.1 .AND. NS.EQ.3) THEN - WRITE (LOUT, 690) - KERR = .TRUE. - RETURN - ELSEIF (J.EQ.2 .AND. NS.EQ.MAXSP) THEN - WRITE (LOUT, 700) - KERR = .TRUE. - RETURN - ELSE -C -C--------------------increment species count -C - NS = NS + 1 - NSPEC(II) = NSPEC(II)+1 - IF (J .EQ. 1) NREAC(II) = NS - NUNK(NS,II) = KNUM - IF (LRSTO) THEN - RNU(NS,NRNU) = RVAL - ELSE - NU(NS,II) = IVAL - ENDIF - ENDIF - ENDIF - ENDIF - IF (N .EQ. NPLUS) GO TO 600 - NSTART = N - GO TO 505 -C - 510 CONTINUE - 600 CONTINUE -C - NSPEC(II) = IR*NSPEC(II) -C - 630 FORMAT (6X,'Error...more than one fall-off declaration...') - 640 FORMAT (6X,'Error in fall-off declaration...') - 650 FORMAT (6X,'Error...reaction string not found...') - 660 FORMAT (6X,'Error in reaction...') - 670 FORMAT (6X,'Error in HV declaration...') - 680 FORMAT (6X,'Error...undeclared species...',A) - 690 FORMAT (6X,'Error...more than 3 reactants...') - 700 FORMAT (6X,'Error...more than 3 products...') - 800 FORMAT (6X,'Error in reaction delimiter...') - 900 FORMAT (6X,'Error in third-body declaration...') -C 1900 FORMAT (I4,'. ',A,T51,E10.3,F7.3,F11.3) - 1900 FORMAT (I4,'. ', A, T53, 1PE8.2, 2X, 0PF5.1, 2X, F9.1) - 1920 FORMAT (6X,A) - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKAUXL (SUB, NSUB, II, KK, KNAME, LOUT, MAXSP, NPAR, - 1 NSPEC, NTHB, ITHB, NTBS, MAXTB, NKTB, AIK, - 2 NFAL, IFAL, IDUP, NFAR, PFAL, IFOP, NLAN, - 3 ILAN, NLAR, PLAN, NREV, IREV, RPAR, NRLT, IRLT, - 4 RLAN, NWL, IWL, WL, KERR, NORD, IORD, MAXORD, - 5 KORD, RORD, NUNK, NU, NRNU, IRNU, RNU) -C -C CKAUXL parses the auxiliary CHAR*(*) lines representing -C additional options for a gas-phase reaction; data is stored -C based on finding a 'keyword' followed by its required -C parameters: -C -C KNAME(K)/val1/: this is an enhanced third-body; -C -C if ITHB(NTHB) <> I, this is an error, reaction I is not a -C third-body reaction; -C else NTBS(NTHB) is incremented, -C AIK(NTBS(NTHB),NTHB) = K, -C NKTB(NTBS(NTHB)),NTHB) = val1; -C -C (LOW,TROE, and SRI define fall-off data): -C -C LOW/val1 val2 val3/: PFAL(N,NFAL) = val(N),N=1,3; -C -C if IFAL(NFAL)<>I, this is an error, reaction I is not a -C fall-off reaction; -C if ILAN(NLAN)=I, this is an error, cannot have T-L numbers. -C if IRLT(NRLT)=I, this is an error, " -C if IREV(NREV)=I, this is an error, cannot declare reverse -C parameters; -C if IFOP(NFAL)>0, this is an error, LOW already declared; -C else -C IFOP(NFAL) = ABS(IFOP(NFAL)) -C -C TROE/val1 val2 val3 [val4]/: PFAL(N,NFAL) = val(N),N=4,7; -C -C if IFAL(NFAL)<>I, this is an error, reaction I is not a -C fall-off reaction; -C if ILAN(NLAN)=I, this is an error, cannot have T-L numbers. -C if IRLT(NRLT)=I, this is an error, " -C if IREV(NREV)=I, this is an error, cannot declare reverse -C parameters; -C if ABS(IFOP(NFAL)).GT.1, this is an error, -C else -C if 3 TROE values, IFOP(NFAL) = 3*IFOP(NFAL); -C if 4 TROE values, IFOP(NFAL) = 4*IFOP(NFAL); -C -C SRI/val1 val2 val3/: PFAL(N,NFAL) = val(N),N=4,6; -C -C if IFAL(NFAL)<>I, this is an error, reaction I is not a -C fall-off reaction; -C if ILAN(NLAN)=I, this is an error, cannot have T-L numbers. -C if IRLT(NRLT)=I, this is an error, " -C if IREV(NREV)=I, this is an error, cannot declare reverse -C parameters; -C if ABS(IFOP(NFAL))>1, this is an error; -C else -C if IFOP(NFAL)= 2*IFOP(NFAL); -C -C LT/val1 val2/: -C if IFAL(NFAL)=I, this is an error, cannot have fall-off and -C T-L numbers; -C else increment NLAN, the number of T-L reactions, -C ILAN(NLAN)=I, PLAN(N,NLAN)=val(N),N=1,2 -C if IREV(NREV)=I, need IRLT(NRLT)=I. -C -C REV[ERSE]/val1 val2 val3/ : -C if IFAL(NFAL)=I, this is an error; -C if IREV(NREV)=I, this is an error, REV already declared; -C if NSPEC(I)<0, this an error, as I is irreversible; -C else increment NREV, the number of reactions with reverse -C parameters given, -C IREV(NREV)=I, RPAR(N,NREV)=val(N),N=1,3; -C if ILAN(NLAN)=I, need IRLT(NRLT)=I; -C if IRLT(NRLT)=I, need ILAN(NRLT)=I. -C -C RLT/val1 val2/: -C if IFAL(NFAL)=I, this is an error, cannot have fall-off and -C T-L numbers; -C if IRLT(NRLT)=I, this is an error, RLT already declared; -C else increment NRLT, the number of reactions with BOTH -C reverse parameters given, and T-L numbers; -C IRLT(NRLT)=I, RLAN(N,NRLT)=val(N),N=1,2; -C if IREV(NREV)<>I, need IREV(NREV)=I; -C if ILAN(NREV)<>I, need ILAN(NLAN)=I; -C -C DUP[LICATE]: -C This reaction is allowed to be duplicated. -C -C Input: LINE - CHAR*(*) auxiliary information string -C KK - total number of species declared -C KNAME- CHAR*(*) species names -C LOUT - output unit for error messages -C MAXSP- maximum third bodies allowed in a reaction -C Output: NTHB - total number of reactions with third bodies -C ITHB - array of third-body reaction numbers -C AIK - non-zero third body enhancement factors -C NKTB - array of species numbers for the third body -C enchancement factors -C NFAL - total number of fall-off reactions -C IFAL - array of fall-off reaction numbers -C IFOP - array of fall-off type -C PFAL - fall-off parameters -C NLAN - total number of Landau-Teller reactions -C ILAN - array of T-L reaction numbers -C NLAR - number of Landau-Teller numbers allowed -C PLAN - array of Landau-Teller numbers -C NRLT - total number of 'reverse' T-L reactions -C IRLT - array of 'reverse' T-L reaction numbers -C RLAN - array of 'reverse' Landau-Teller numbers -C NWL - total number of radiation-enhanced reactions -C IWL - array of radiation-enhanced reaction numbers -C WL - array of wavelengths -C KERR - logical, = .TRUE. if error found -C F. Rupley, Div. 8245, 5/27/87 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION NSPEC(*), ITHB(*), NTBS(*), NKTB(MAXTB,*), IDUP(*), - 1 AIK(MAXTB,*), IFAL(*), IFOP(*), PFAL(NFAR,*), - 2 ILAN(*), PLAN(NLAR,*), IREV(*), RPAR(NPAR,*), IRLT(*), - 3 RLAN(NLAR,*), IWL(*), WL(*), VAL(1), IORD(*), - 4 KORD(MAXORD,*), RORD(MAXORD,*), NUNK(MAXSP,*), - 5 NU(MAXSP,*), IRNU(*), RNU(MAXSP,*) - CHARACTER SUB(*)*(*), KNAME(*)*(*), KEY*80, RSTR*80, UPCASE*4, - 1 ISTR*80 - LOGICAL KERR, LLAN, LRLT, LTHB, LFAL, LTRO, LSRI, LWL, LREV, - 1 LFORD, LRORD -C - LTHB = (NTHB.GT.0 .AND. ITHB(NTHB).EQ.II) - LFAL = (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II) - LWL = (NWL .GT.0 .AND. IWL(NWL) .EQ.II) - LREV = (NREV.GT.0 .AND. IREV(NREV).EQ.II) - LLAN = (NLAN.GT.0 .AND. ILAN(NLAN).EQ.II) - LRLT = (NRLT.GT.0 .AND. IRLT(NRLT).EQ.II) - LTRO = (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II .AND. IFOP(NFAL).GT.2) - LSRI = (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II .AND. IFOP(NFAL).EQ.2) -C - DO 500 N = 1, NSUB - ILEN = ILASCH(SUB(N)) - KEY = ' ' -C - IF ( UPCASE(SUB(N), 3) .EQ. 'DUP') THEN - IDUP(II) = -1 - WRITE (LOUT, 4000) - GO TO 500 - ELSE - I1 = INDEX(SUB(N),'/') - I2 = INDEX(SUB(N)(I1+1:),'/') - IF (I1.LE.0 .OR. I2.LE.0) THEN - KERR = .TRUE. - WRITE (LOUT, 2090) SUB(N)(:ILEN) - GO TO 500 - ENDIF - KEY = SUB(N)(:I1-1) - RSTR = ' ' - RSTR = SUB(N)(I1+1:I1+I2-1) - ENDIF -C - IF (UPCASE(KEY, 3).EQ.'LOW' .OR. - 1 UPCASE(KEY, 4).EQ.'TROE'.OR. - 2 UPCASE(KEY, 3).EQ.'SRI') THEN -C -C FALL-OFF DATA -C - IF ((.NOT.LFAL) .OR. LLAN .OR. LRLT .OR. LREV) THEN - KERR = .TRUE. - IF (.NOT. LFAL) WRITE (LOUT, 1050) SUB(N)(:ILEN) - IF (LLAN) WRITE (LOUT, 1060) SUB(N)(:ILEN) - IF (LRLT) WRITE (LOUT, 1070) SUB(N)(:ILEN) - IF (LREV) WRITE (LOUT, 1090) SUB(N)(:ILEN) - ELSE -C - IF (UPCASE(KEY, 3) .EQ. 'LOW') THEN - IF (IFOP(NFAL) .GT. 0) THEN - WRITE (LOUT, 2000) SUB(N)(:ILEN) - KERR = .TRUE. - ELSE - IFOP(NFAL) = ABS(IFOP(NFAL)) - CALL IPPARR (RSTR,1,3,PFAL(1,NFAL),NVAL,IER,LOUT) - IF (IER .NE. 0) KERR = .TRUE. - WRITE (LOUT, 3050) (PFAL(L,NFAL),L=1,3) - ENDIF -C - ELSEIF (UPCASE(KEY, 4) .EQ. 'TROE') THEN - IF (LTRO .OR. LSRI) THEN - KERR = .TRUE. - IF (LTRO) WRITE (LOUT, 2010) SUB(N)(:ILEN) - IF (LSRI) WRITE (LOUT, 2030) SUB(N)(:ILEN) - ELSE - LTRO = .TRUE. - CALL IPPARR (RSTR,1,-4,PFAL(4,NFAL),NVAL,IER,LOUT) - IF (NVAL .EQ. 3) THEN - IFOP(NFAL) = 3*IFOP(NFAL) - WRITE (LOUT, 3080) (PFAL(L,NFAL),L=4,6) - ELSEIF (NVAL .EQ. 4) THEN - IFOP(NFAL) = 4*IFOP(NFAL) - WRITE (LOUT, 3090) (PFAL(L,NFAL),L=4,7) - ELSE - WRITE (LOUT, 2020) SUB(N)(:ILEN) - KERR = .TRUE. - ENDIF - ENDIF -C - ELSEIF (UPCASE(KEY, 3) .EQ. 'SRI') THEN - IF (LTRO .OR. LSRI) THEN - KERR = .TRUE. - IF (LTRO) WRITE (LOUT, 2030) SUB(N)(:ILEN) - IF (LSRI) WRITE (LOUT, 2040) SUB(N)(:ILEN) - ELSE - LSRI = .TRUE. - IFOP(NFAL) = 2*IFOP(NFAL) - CALL IPPARR (RSTR,1,-5,PFAL(4,NFAL),NVAL,IER,LOUT) - IF (NVAL .EQ. 3) THEN - PFAL(7,NFAL) = 1.0 - PFAL(8,NFAL) = 0.0 - WRITE (LOUT, 3060) (PFAL(L,NFAL),L=4,6) - ELSEIF (NVAL .EQ. 5) THEN - WRITE (LOUT, 3070) (PFAL(L,NFAL),L=4,8) - ELSE - WRITE (LOUT, 2020) SUB(N)(:ILEN) - KERR = .TRUE. - ENDIF - ENDIF - ENDIF - ENDIF -C - ELSEIF (UPCASE(KEY, 3) .EQ. 'REV') THEN -C -C REVERSE ARRHENIUS PARAMETERS -C - IF (LFAL .OR. LREV .OR. NSPEC(II).LT.0) THEN - KERR = .TRUE. - IF (LFAL) WRITE (LOUT, 1090) SUB(N)(:ILEN) - IF (LREV) WRITE (LOUT, 2050) SUB(N)(:ILEN) - IF (NSPEC(II) .LT. 0) WRITE (LOUT, 2060) SUB(N)(:ILEN) - ELSE - LREV = .TRUE. - NREV = NREV+1 - IREV(NREV) = II - CALL IPPARR (RSTR,1,NPAR,RPAR(1,NREV),NVAL,IER,LOUT) - IF (IER .NE. 0) KERR = .TRUE. - WRITE (LOUT, 1900) ' Reverse Arrhenius coefficients:', - 1 (RPAR(L,NREV),L=1,3) - ENDIF -C - ELSEIF (UPCASE(KEY, 3) .EQ. 'RLT') THEN -C -C REVERSE LANDAU-TELLER PARAMETERS -C - IF (LFAL .OR. LRLT .OR. NSPEC(II).LT.0) THEN - KERR = .TRUE. - IF (LFAL) WRITE (LOUT, 1070) SUB(N)(:ILEN) - IF (LRLT) WRITE (LOUT, 2080) SUB(N)(:ILEN) - IF (NSPEC(II) .LT. 0) WRITE (LOUT, 1080) SUB(N)(:ILEN) - ELSE - LRLT = .TRUE. - NRLT = NRLT + 1 - IRLT(NRLT) = II - CALL IPPARR (RSTR,1,NLAR,RLAN(1,NRLT),NVAL,IER,LOUT) - IF (IER .NE. 0) KERR = .TRUE. - WRITE (LOUT, 3040) (RLAN(L,NRLT),L=1,2) - ENDIF -C - ELSEIF (UPCASE(KEY, 2) .EQ. 'HV') THEN -C -C RADIATION WAVELENGTH ENHANCEMENT FACTOR -C - IF (.NOT.LWL) THEN - WRITE (LOUT, 1000) SUB(N)(:ILEN) - KERR = .TRUE. - ELSE - CALL IPPARR (RSTR,1,1,VAL,NVAL,IER,LOUT) - IF (IER .EQ. 0) THEN - WL(NWL) = WL(NWL)*VAL(1) - WRITE (LOUT, 3020) ABS(WL(NWL)) - ELSE - WRITE (LOUT, 1000) SUB(N)(:ILEN) - KERR = .TRUE. - ENDIF - ENDIF -C - ELSEIF (UPCASE(KEY, 2) .EQ. 'LT') THEN -C -C LANDAU-TELLER PARAMETERS -C - IF (LFAL .OR. LLAN) THEN - KERR = .TRUE. - IF (LFAL) WRITE (LOUT, 1060) SUB(N)(:ILEN) - IF (LLAN) WRITE (LOUT, 2070) SUB(N)(:ILEN) - ELSE - LLAN = .TRUE. - NLAN = NLAN + 1 - ILAN(NLAN) = II - CALL IPPARR (RSTR,1,NLAR,PLAN(1,NLAN),NVAL,IER,LOUT) - IF (IER .NE. 0) THEN - WRITE (LOUT, 1010) SUB(N)(:ILEN) - KERR = .TRUE. - ENDIF - WRITE (LOUT, 3000) (PLAN(L,NLAN),L=1,2) - ENDIF -C - ELSEIF (UPCASE(KEY,4).EQ.'FORD' .OR. - 1 UPCASE(KEY,4).EQ.'RORD') THEN - LFORD = (UPCASE(KEY,4) .EQ. 'FORD') - LRORD = (UPCASE(KEY,4) .EQ. 'RORD') - IF (NORD.EQ.0 .OR.(NORD.GT.0 .AND. IORD(NORD).NE.II)) THEN - NORD = NORD + 1 - IORD(NORD) = II - NKORD = 0 -C - IF (NRNU.GT.0 .AND. IRNU(NRNU).EQ.II) THEN - DO 111 L = 1, 6 - IF (NUNK(L,II) .NE. 0) THEN - NKORD = NKORD + 1 - IF (RNU(L,NRNU) .LT. 0.0) THEN - KORD(NKORD,NORD) = -NUNK(L,II) - RORD(NKORD,NORD) = ABS(RNU(L,NRNU)) - ELSE - KORD(NKORD,NORD) = NUNK(L,II) - RORD(NKORD,NORD) = RNU(L,NRNU) - ENDIF - ENDIF - 111 CONTINUE - ELSE - DO 113 L = 1, 6 - IF (NUNK(L,II) .NE. 0) THEN - NKORD = NKORD + 1 - IF (NU(L,II) .LT. 0) THEN - KORD(NKORD,NORD) = -NUNK(L,II) - RORD(NKORD,NORD) = IABS(NU(L,II)) - ELSE - KORD(NKORD,NORD) = NUNK(L,II) - RORD(NKORD,NORD) = NU(L,II) - ENDIF - ENDIF - 113 CONTINUE - ENDIF - ENDIF -C - CALL IPNPAR (RSTR, 1, ISTR, ISTART) - IF (ISTART .GE. 1) THEN - CALL IPPARR (ISTR, 1, 1, VAL, NVAL, IER, LOUT) - CALL CKCOMP (RSTR(:ISTART-1), KNAME, KK, K) - IF (LFORD) K = -K - NK = 0 - DO 121 L = 1, MAXORD -C - IF (KORD(L,NORD).EQ.0) THEN - NK = L - GO TO 122 - ELSEIF (KORD(L,NORD).EQ.K) THEN - IF (LFORD) THEN - WRITE (LOUT,*) - 1' Warning...changing order for reactant...', - 2 KNAME(-K) - ELSE - WRITE (LOUT,*) - 1' Warning...changing order for product...', - 2 KNAME(K) - ENDIF - NK = L - GO TO 122 - ENDIF - 121 CONTINUE - 122 CONTINUE - KORD(NK,NORD) = K - RORD(NK,NORD) = VAL(1) - IF (LFORD) THEN - WRITE (LOUT, 3015) KNAME(-K),VAL(1) - ELSE - WRITE (LOUT, 3016) KNAME(K),VAL(1) - ENDIF - ENDIF -C - - ELSE -C -C ENHANCED THIRD BODIES -C - CALL CKCOMP (KEY, KNAME, KK, K) - IF (K .EQ. 0) THEN - WRITE (LOUT, 1040) KEY(:ILASCH(KEY)) - KERR = .TRUE. - ELSE - IF (.NOT.LTHB) THEN - KERR = .TRUE. - WRITE (LOUT, 1020) SUB(N)(:ILEN) - ELSE - IF (NTBS(NTHB) .EQ. MAXTB) THEN - KERR = .TRUE. - WRITE (LOUT, 1030) SUB(N)(:ILEN) - ELSE - CALL IPPARR (RSTR, 1, 1, VAL, NVAL, IER, LOUT) - IF (IER .EQ. 0) THEN - WRITE (LOUT, 3010) KNAME(K),VAL(1) - NTBS(NTHB) = NTBS(NTHB) + 1 - NKTB(NTBS(NTHB),NTHB) = K - AIK(NTBS(NTHB),NTHB) = VAL(1) - ELSE - WRITE (LOUT, 1020) SUB(N)(:ILEN) - KERR = .TRUE. - ENDIF - ENDIF - ENDIF - ENDIF - ENDIF - 500 CONTINUE -C -C FORMATS -C - 1000 FORMAT (6X,'Error in HV declaration...',A) - 1010 FORMAT (6X,'Error in LT declaration..',A) - 1020 FORMAT (6X,'Error in third body declaration...',A) - 1030 FORMAT (6X,'Error...more than MAXTB third bodies...',A) - 1040 FORMAT (6X,'Error...undeclared species...',A) - 1050 FORMAT (6X,'Error...this is not a fall-off reaction...',A) - 1060 FORMAT (6X,'Error...LT declared in fall-off reaction...',A) - 1070 FORMAT (6X,'Error...RLT declared in fall-off reaction...',A) - 1080 FORMAT (6X,'Error...RLT declared in irreversible reaction...',A) - 1090 FORMAT (6X,'Error...REV declared in fall-off reaction...',A) - 2000 FORMAT (6X,'Error...LOW declared more than once...',A) - 2010 FORMAT (6X,'Error...TROE declared more than once...',A) - 2020 FORMAT (6X,'Error in fall-off parameters...',A) - 2030 FORMAT (6X,'Error...cannot use both TROE and SRI...',A) - 2040 FORMAT (6X,'Error...SRI declared more than once...',A) - 2050 FORMAT (6X,'Error...REV declared more than once...',A) - 2060 FORMAT (6X,'Error...REV declared for irreversible reaction...',A) - 2070 FORMAT (6X,'Error...LT declared more than once...',A) - 2080 FORMAT (6X,'Error...RLT declared more than once...',A) - 2090 FORMAT (6X,'Error in auxiliary data...',A) - 3000 FORMAT (9X,'Landau-Teller parameters: B=',E12.5,', C=',E12.5) - 3010 FORMAT (9X,A16,' Enhanced by ',1PE12.3) - 3015 FORMAT (7X,A16,' Forward order ',1PE12.3) - 3016 FORMAT (7X,A16,' Reverse order ',1PE12.3) - 3020 FORMAT (9X,'Radiation wavelength (A): ',F10.2) -C 1900 FORMAT (6X,A,T51,E10.3,F7.3,F11.3) - 1900 FORMAT (6X, A, T53, 1PE8.2, 2X, 0PF5.1, 2X, F9.1) - 3040 FORMAT (9X,'Reverse Landau-Teller parameters: B=',E12.5, - 1 ', C=',E12.5) - 3050 FORMAT (6X,'Low pressure limit:',3E13.5) - 3060 FORMAT (6X,'SRI centering: ',3E13.5) - 3070 FORMAT (6X,'SRI centering: ',5E13.5) - 3080 FORMAT (6X,'TROE centering: ',3E13.5) - 3090 FORMAT (6X,'TROE centering: ',4E13.5) - 4000 FORMAT (6X,'Declared duplicate reaction...') - END -C----------------------------------------------------------------------C - SUBROUTINE CKPRNT (MDIM, MAXTP, MM, ENAME, KK, KNAME, WTM, - 1 KPHSE, KCHRG, NT, T, TLO, TMID, THI, KNCF, - 2 ITHRM, LOUT, KERR) -C -C Prints species interpreter output and checks for completeness. -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION WTM(*), KPHSE(*), KCHRG(*), T(MAXTP,*), - 1 NT(*), KNCF(MDIM,*), IPLUS(10) - LOGICAL KERR, ITHRM(*) - CHARACTER ENAME(*)*(*), KNAME(*)*(*), IPHSE(3)*1, INUM(10)*1 - DATA IPHSE/'S','G','L'/ - DATA INUM/'0','1','2','3','4','5','6','7','8','9'/ -C - WRITE (LOUT, 400) (ENAME(M), M = 1, MM) - WRITE (LOUT, 300) -C - DO 100 K = 1, KK -C - IF (T(1,K) .LT. 0.0) T(1,K) = TLO - IF (T(2,K) .LT. 0.0) T(2,K) = TMID - IF (T(3,K) .LT. 0.0) T(NT(K),K) = THI - WRITE (LOUT, 500) K, KNAME(K), IPHSE(KPHSE(K)+2), KCHRG(K), - 1 WTM(K), T(1,K), T(NT(K),K), (KNCF(M,K),M=1,MM) - IF (T(1,K) .GE. T(NT(K),K)) THEN - KERR = .TRUE. - WRITE (LOUT, 240) - ENDIF - IF (T(1,K) .GT. T(2,K)) THEN - WRITE (LOUT, 250) - KERR = .TRUE. - ENDIF - IF (T(NT(K),K) .LT. T(2,K)) THEN - WRITE (LOUT, 260) - KERR = .TRUE. - ENDIF -C -C each species must have thermodynamic data -C - IF (.NOT. ITHRM(K)) THEN - KERR = .TRUE. - WRITE (LOUT, 200) - ENDIF -C -C a species cannot start with a number -C - CALL CKCOMP (KNAME(K)(:1), INUM, 10, I) - IF (I .GT. 0) THEN - KERR = .TRUE. - WRITE (LOUT, 210) - ENDIF -C -C if '+' sign is used in a species name, -C examples of legal species symbols with + are: -C OH(+)2, OH(+2), OH+, OH++, OH+++, OH(+), OH(++), -C OH[+OH], OH2+, OH+2 -C -C examples of illegal species symbols with + are: -C +OH (symbol starts with a +, this will cause -C confusion in a reaction) -C OH(+OH) (symbol in parentheses is another species- -C this arrangement is reserved for a fall-off -C reaction) -C OH+OH (plus delimits other species names, this -C will cause confusion in a reaction) -C - NPLUS = 0 - DO 50 N = 1, ILASCH(KNAME(K)) - IF (KNAME(K)(N:N) .EQ. '+') THEN - NPLUS = NPLUS + 1 - IPLUS(NPLUS) = N - ENDIF - 50 CONTINUE - DO 60 N = 1, NPLUS - I1 = IPLUS(N) - IF (I1 .EQ. 1) THEN - WRITE (LOUT, 220) - KERR = .TRUE. - ELSE -C -C is there another species name in parentheses -C - IF (KNAME(K)(I1-1:I1-1) .EQ. '(') THEN - I1 = I1 + 1 - I2 = I1 + INDEX(KNAME(K)(I1:),')')-1 - IF (I2 .GT. I1) THEN - CALL CKCOMP (KNAME(K)(I1:I2-1), KNAME, KK, KNUM) - IF (KNUM .GT. 0) THEN - WRITE (LOUT, 230) - KERR = .TRUE. - ENDIF - ENDIF - ENDIF -C -C is there another species name after a + -C - I1 = I1 + 1 - IF (N .LT. NPLUS) THEN - DO 55 L = N+1, NPLUS - I2 = IPLUS(L) - IF (I2 .GT. I1) THEN - CALL CKCOMP (KNAME(K)(I1:I2-1),KNAME,KK,KNUM) - IF (KNUM .GT. 0) THEN - WRITE (LOUT, 230) - KERR = .TRUE. - ENDIF - ENDIF - 55 CONTINUE - ENDIF -C - I2 = ILASCH(KNAME(K)) - IF (I2 .GE. I1) THEN - CALL CKCOMP (KNAME(K)(I1:I2), KNAME, KK, KNUM) - IF (KNUM .GT. 0) THEN - WRITE (LOUT, 230) - KERR = .TRUE. - ENDIF - ENDIF - ENDIF - 60 CONTINUE -C - 100 CONTINUE - WRITE (LOUT, 300) - RETURN -C - 200 FORMAT (6X,'Error...no thermodynamic properties for species') - 210 FORMAT (6X,'Error...species starts with a number') - 220 FORMAT (6X,'Error...species starts with a plus') - 230 FORMAT (6X,'Error...illegal + in species name') - 240 FORMAT (6X,'Error...High temperature must be < Low temperature') - 250 FORMAT (6X,'Error...Low temperature must be <= Mid temperature') - 260 FORMAT (6X,'Error...High temperature must be => Mid temperature') - 300 FORMAT (1X,79('-')) -C 400 FORMAT (1X,79('-'),/21X,'C',/18X,'P',2X,'H',/18X,'H',2X,'A', -C 1 /18X,'A',2X,'R',/1X,'SPECIES',10X,'S',2X,'G',2X, -C 2 'MOLECULAR',3X,'TEMPERATURE',4X,'ELEMENT COUNT',/1X, -C 3 'CONSIDERED',7X,'E',2X,'E',2X,'WEIGHT',6X,'LOW',5X, -C 4 'HIGH',3X,15(A3),/1X,79('-')) -C 500 FORMAT (I4,'. ',A10,2X,A1,I3,F11.5,2(F8.1),15(I3)) -C - 400 FORMAT (1X,79('-'),/T26,'C',/T24,'P H',/T24,'H A',/T24,'A R', - 1 /1X,'SPECIES',T24,'S G',T28,'MOLECULAR',T38,'TEMPERATURE', - 2 T52,'ELEMENT COUNT', - 3 /1X,'CONSIDERED',T24,'E E',T28,'WEIGHT',T38,'LOW', - 4 T45,'HIGH',T52,15(A3)) - 500 FORMAT (1X,I3,'. ',A16,T24,A1,T26,I1,T28,F9.5,T38,F6.1,T45,F6.1, - 1 T51,15(I3)) - END -C----------------------------------------------------------------------C - SUBROUTINE CPREAC (II, MAXSP, NSPEC, NPAR, PAR, RPAR, AUNITS, - 1 EUNITS, NREAC, NUNK, NU, KCHRG, MDIM, MM, KNCF, - 2 IDUP, NFAL, IFAL, KFAL, NFAR, PFAL, IFOP, NREV, - 3 IREV, NTHB, ITHB, NLAN, ILAN, NRLT, IRLT, KERR, - 4 LOUT, NRNU, IRNU, RNU, CKMIN) -C -C Prints reaction interpreter output and checks for reaction -C balance, duplication, and missing data in 'REV' reactions; -C correct units of Arrhenius parameters -C -C Input: II - the index number of the reaction -C MAXSP - maximum number of species allowed in a reaction -C NSPEC - array of the number of species in the reactions -C NPAR - the number of Arrhenius parameters required -C PAR - matrix of Arrhenius parameters for the reactions -C RPAR - matrix of reverse Arrhenius parameters for the -C reactions which declared them -C AUNITS - character string which describes the input units -C of A, the pre-exponential factor PAR(1,I) -C EUNITS - character string which describes the input units -C of E, the activation energy PAR(3,I) -C NREAC - array of the number of reactants in the reactions -C NUNK - matrix of the species numbers of the reactants -C and products in the reactions -C NU - matrix of the stoichiometric coefficients of the -C reactants and products in the reactions -C KCHRG - array of the electronic charges of the species -C MDIM - the maximum number of elements allowed -C MM - the actual number of elements declared -C KNCF - matrix of elemental composition of the species -C IDUP - array of integer flags to indicate duplicate -C reactions -C NFAL - total number of reactions with fall-off -C IFAL - array of the NFAL reaction numbers -C NFAR - maximum number of fall-off parameters allowed -C PFAL - matrix of fall-off parameters for the NFAL -C reactions -C IFOP - array of integer fall-off types for the NFAL -C reactions -C NREV - total number of reactions with reverse parameters -C IREV - array of the NREV reaction numbers -C NTHB - total number of reactions with third-bodies -C ITHB - array of the NTHB reaction numbers -C NLAN - total number of reactions with Landauer-Teller -C parameters -C ILAN - array of the NLAN reaction numbers -C NRLT - total number of reactions with reverse -C Landauer-Teller parameters -C IRLT - array of the NRLT reaction numbers -C KERR - logical error flag -C LOUT - unit number for output messages -C -C----------------------------------------------------------------------C -C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION NSPEC(*), PAR(NPAR,*), RPAR(NPAR,*), NREAC(*), - 1 NUNK(MAXSP,*), NU(MAXSP,*), KCHRG(*), KNCF(MDIM,*), - 2 IDUP(*), IFAL(*), KFAL(*), PFAL(NFAR,*), IFOP(*), - 3 IREV(*), ITHB(*), ILAN(*), IRLT(*), IRNU(*), - 4 RNU(MAXSP,*) - CHARACTER*(*) AUNITS, EUNITS - LOGICAL IERR,KERR,LREV,LLAN,LRLT -C - IF (NRNU.GT.0 .AND. (II.EQ.IRNU(NRNU))) THEN - CALL CKRBAL (MAXSP, NUNK(1,II), RNU(1,NRNU), MDIM, MM, KCHRG, - 1 KNCF, CKMIN, IERR) - ELSE - CALL CKBAL (MAXSP, NUNK(1,II), NU(1,II), MDIM, MM, KCHRG, KNCF, - 1 IERR) - ENDIF -C - IF (IERR) THEN - KERR = .TRUE. - WRITE (LOUT, 1060) - ENDIF -C - CALL CKDUP (II, MAXSP, NSPEC, NREAC, NU, NUNK, NFAL, IFAL, KFAL, - 1 ISAME) -C - IF (ISAME .GT. 0) THEN - IF (IDUP(ISAME).NE.0 .AND. IDUP(II).NE.0) THEN - IDUP(ISAME) = ABS(IDUP(ISAME)) - IDUP(II) = ABS(IDUP(II)) - ELSE - N1 = 0 - N2 = 0 - IF (NTHB .GT. 1) THEN - DO 150 N = 1, NTHB - IF (ITHB(N) .EQ. ISAME) N1 = 1 - IF (ITHB(N) .EQ. II) N2 = 1 - 150 CONTINUE - ENDIF - IF (N1 .EQ. N2) THEN - KERR = .TRUE. - WRITE (LOUT, 1050) ISAME - ENDIF - ENDIF - ENDIF -C - IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II .AND. IFOP(NFAL).LT.0) THEN - KERR = .TRUE. - WRITE (LOUT, 1020) - ENDIF -C - LREV = (NREV.GT.0 .AND. IREV(NREV).EQ.II) - LLAN = (NLAN.GT.0 .AND. ILAN(NLAN).EQ.II) - LRLT = (NRLT.GT.0 .AND. IRLT(NRLT).EQ.II) - IF (LREV .AND. LLAN .AND. (.NOT.LRLT)) THEN - KERR = .TRUE. - WRITE (LOUT, 1030) - ENDIF - IF (LRLT .AND. (.NOT.LLAN)) THEN - KERR = .TRUE. - WRITE (LOUT, 1040) - ENDIF - IF (LRLT .AND. (.NOT.LREV)) THEN - KERR = .TRUE. - WRITE (LOUT, 1045) - ENDIF -C - IF (EUNITS .EQ. 'KELV') THEN - EFAC = 1.0 - ELSEIF (EUNITS .EQ. 'CAL/') THEN -C convert E from cal/mole to Kelvin - EFAC = 1.0 / 1.987 - ELSEIF (EUNITS .EQ. 'KCAL') THEN -C convert E from kcal/mole to Kelvin - EFAC = 1000.0 / 1.987 - ELSEIF (EUNITS .EQ. 'JOUL') THEN -C convert E from Joules/mole to Kelvin - EFAC = 1.0 / 8.314 - ELSEIF (EUNITS .EQ. 'KJOU') THEN -C convert E from Kjoules/mole to Kelvin - EFAC = 1000.0 / 8.314 - ENDIF - PAR(3,II) = PAR(3,II) * EFAC -C -C IF (NREV.GT.0 .AND. IREV(NREV).EQ.II) RPAR(3,II)=RPAR(3,II)*EFAC -C IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II) PFAL(3,II)=PFAL(3,II)*EFAC -C - IF (NREV.GT.0 .AND. IREV(NREV).EQ.II) - 1 RPAR(3,NREV) = RPAR(3,NREV) * EFAC - IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II) - 1 PFAL(3,NFAL) = PFAL(3,NFAL) * EFAC -C - IF (AUNITS .EQ. 'MOLC') THEN - NSTOR = 0 - NSTOP = 0 - DO 50 N = 1, MAXSP - IF (NU(N,II) .LT. 0) THEN -C sum of stoichiometric coefficients of reactants - NSTOR = NSTOR + ABS(NU(N,II)) - ELSEIF (NU(N,II) .GT. 0) THEN -C sum of stoichiometric coefficients of products - NSTOP = NSTOP + NU(N,II) - ENDIF - 50 CONTINUE -C - AVAG = 6.023E23 -C - IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.II) THEN -C -C fall-off reaction, "(+M)" or "(+species name)" does not -C count except in "LOW" A-factor; -C reverse-rate declarations are not allowed -C - IF (NSTOR.GT.0) PAR(1,II) = PAR(1,II) * AVAG**(NSTOR-1) - NSTOR = NSTOR + 1 - IF (NSTOR.GT.0) PFAL(1,NFAL) = PFAL(1,NFAL)*AVAG**(NSTOR-1) -C - ELSEIF (NTHB.GT.0 .AND. ITHB(NTHB).EQ.II) THEN -C -C third body reaction, "+M" counts as species in -C forward and reverse A-factor conversion -C - NSTOR = NSTOR + 1 - NSTOP = NSTOP + 1 - IF (NSTOR.GT.0) PAR(1,II) = PAR(1,II) * AVAG**(NSTOR-1) - IF (NREV.GT.0 .AND. IREV(NREV).EQ.II .AND. NSTOP.GT.0) - 1 RPAR(1,NREV) = RPAR(1,NREV) * AVAG**(NSTOP-1) -C - ELSE -C -C not third-body or fall-off reaction, but may have -C reverse rates. -C - IF (NSTOR .GT. 0) PAR(1,II) = PAR(1,II) * AVAG**(NSTOR-1) - IF (NREV.GT.0 .AND. IREV(NREV).EQ.II .AND. NSTOP.GT.0) - 1 RPAR(1,NREV) = RPAR(1,NREV) * AVAG**(NSTOP-1) - ENDIF - ENDIF -C - 1020 FORMAT (6X,'Error...no LOW parameters given for fall-off...') - 1030 FORMAT (6X,'Error...reverse T-L required...') - 1040 FORMAT (6X,'Error...forward T-L required...') - 1045 FORMAT (6X,'Error...REV parameters must be given with RTL...') - 1050 FORMAT (6X,'Error...undeclared duplicate to reaction number ',I3) - 1060 FORMAT (6X,'Error...reaction does not balance...') - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKBAL (MXSPEC, KSPEC, KCOEF, MDIM, MM, KCHRG, KNCF, - 1 IERR) -C -C Checks elemental balance of reactants vs. products. -C Checks charge balance of reaction. -C -C Input: MXSPEC - number of species allowed in a reaction -C KSPEC(N),N=1,MXSPEC- array of species numbers in reaction -C KCOEF(N) - stoichiometric coefficients of the species -C MDIM - maximum number of elements allowed -C MM - actual integer number of elements -C KCHRG(K) - ionic charge Kth species -C KNCF(M,K)- integer elemental composition of Kth species -C Output: KERR - logical, =.TRUE. if reaction does not balance -C F. Rupley, Div. 8245, 5/13/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION KSPEC(*), KCOEF(*), KNCF(MDIM,*), KCHRG(*) - LOGICAL IERR -C - IERR = .FALSE. -C -C charge balance -C - KBAL = 0 - DO 50 N = 1, MXSPEC - IF (KSPEC(N) .NE. 0) - 1 KBAL = KBAL + KCOEF(N)*KCHRG(KSPEC(N)) - 50 CONTINUE - IF (KBAL .NE. 0) IERR = .TRUE. -C -C element balance -C - DO 100 M = 1, MM - MBAL = 0 - DO 80 N = 1, MXSPEC - IF (KSPEC(N) .NE. 0) - 1 MBAL = MBAL + KCOEF(N)*KNCF(M,KSPEC(N)) - 80 CONTINUE - IF (MBAL .NE. 0) IERR = .TRUE. - 100 CONTINUE - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKRBAL (MXSPEC, KSPEC, RCOEF, MDIM, MM, KCHRG, KNCF, - 1 CKMIN, IERR) -C -C Checks elemental balance of reactants vs. products. -C Checks charge balance of reaction. -C -C Input: MXSPEC - number of species allowed in a reaction -C KSPEC(N),N=1,MXSPEC- array of species numbers in reaction -C RCOEF(N) - stoichiometric coefficients of the species -C MDIM - maximum number of elements allowed -C MM - actual integer number of elements -C KCHRG(K) - ionic charge Kth species -C KNCF(M,K)- integer elemental composition of Kth species -C Output: KERR - logical, =.TRUE. if reaction does not balance -C F. Rupley, Div. 8245, 5/13/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION KSPEC(*), RCOEF(*), KNCF(MDIM,*), KCHRG(*) - LOGICAL IERR -C - IERR = .FALSE. -C -C charge balance -C - SBAL = 0 - DO 50 N = 1, MXSPEC - IF (KSPEC(N) .NE. 0) - 1 SBAL = SBAL + RCOEF(N)*KCHRG(KSPEC(N)) - 50 CONTINUE - IF (ABS(SBAL) .GT. CKMIN) IERR = .TRUE. -C -C element balance -C - DO 100 M = 1, MM - SMBAL = 0 - DO 80 N = 1, MXSPEC - IF (KSPEC(N) .NE. 0) - 1 SMBAL = SMBAL + RCOEF(N)*KNCF(M,KSPEC(N)) - 80 CONTINUE - IF (ABS(SMBAL) .GT. CKMIN) IERR = .TRUE. - 100 CONTINUE - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKDUP (I, MAXSP, NS, NR, NU, NUNK, NFAL, IFAL, KFAL, - 1 ISAME) -C -C Checks reaction I against the (I-1) reactions for duplication -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - DIMENSION NS(*), NR(*), NU(MAXSP,*), NUNK(MAXSP,*), IFAL(*), - 1 KFAL(*) -C - ISAME = 0 - NRI = NR(I) - NPI = ABS(NS(I)) - NR(I) -C - DO 500 J = 1, I-1 -C - NRJ = NR(J) - NPJ = ABS(NS(J)) - NR(J) -C - IF (NRJ.EQ.NRI .AND. NPJ.EQ.NPI) THEN -C - NSAME = 0 - DO 20 N = 1, MAXSP - KI = NUNK(N,I) - NI = NU(N,I) -C - DO 15 L = 1, MAXSP - KJ = NUNK(L,J) - NJ = NU(L,J) - IF (NJ.NE.0 .AND. KJ.EQ.KI .AND. NJ.EQ.NI) - 1 NSAME = NSAME + 1 - 15 CONTINUE - 20 CONTINUE -C - IF (NSAME .EQ. ABS(NS(J))) THEN -C -C same products, reactants, coefficients, check fall-off -C third body -C - IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.I) THEN - DO 22 N = 1, NFAL-1 - IF (J.EQ.IFAL(N) .AND. KFAL(N).EQ.KFAL(NFAL)) THEN - ISAME = J - RETURN - ENDIF - 22 CONTINUE - RETURN - ENDIF -C - ISAME = J - RETURN - ENDIF - ENDIF -C - IF (NPI.EQ.NRJ .AND. NPJ.EQ.NRI) THEN -C - NSAME = 0 - DO 30 N = 1, MAXSP - KI = NUNK(N,I) - NI = NU(N,I) -C - DO 25 L = 1, MAXSP - KJ = NUNK(L,J) - NJ = NU(L,J) - IF (NJ.NE.0 .AND. KJ.EQ.KI .AND. -NJ.EQ.NI) - 1 NSAME = NSAME + 1 - 25 CONTINUE - 30 CONTINUE -C - IF (NSAME.EQ.ABS(NS(J)) .AND. - 1 (NS(J).GT.0 .OR. NS(I).GT.0)) THEN -C -C same products as J reactants, and vice-versa -C - IF (NFAL.GT.0 .AND. IFAL(NFAL).EQ.I) THEN - DO 32 N = 1, NFAL-1 - IF (J.EQ.IFAL(N) .AND. KFAL(N).EQ.KFAL(NFAL)) THEN - ISAME = J - RETURN - ENDIF - 32 CONTINUE - RETURN - ENDIF -C - ISAME = J - RETURN - ENDIF - ENDIF -C - 500 CONTINUE - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE CKISUB (LINE, SUB, NSUB) -C -C Generates an array of CHAR*(*) substrings from a CHAR*(*) string, -C using blanks or tabs as delimiters -C -C Input: LINE - a CHAR*(*) line -C Output: SUB - a CHAR*(*) array of substrings -C NSUB - number of substrings found -C A '!' will comment out a line, or remainder of the line. -C F. Rupley, Div. 8245, 5/15/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER*(*) SUB(*), LINE - NSUB = 0 -C - DO 5 N = 1, LEN(LINE) - IF (ICHAR(LINE(N:N)) .EQ. 9) LINE(N:N) = ' ' - 5 CONTINUE -C - IF (IPPLEN(LINE) .LE. 0) RETURN -C - ILEN = ILASCH(LINE) -C - NSTART = IFIRCH(LINE) - 10 CONTINUE - ISTART = NSTART - NSUB = NSUB + 1 - SUB(NSUB) = ' ' -C - DO 100 I = ISTART, ILEN - ILAST = INDEX(LINE(ISTART:),' ') - 1 - IF (ILAST .GT. 0) THEN - ILAST = ISTART + ILAST - 1 - ELSE - ILAST = ILEN - ENDIF - SUB(NSUB) = LINE(ISTART:ILAST) - IF (ILAST .EQ. ILEN) RETURN -C - NSTART = ILAST + IFIRCH(LINE(ILAST+1:)) -C -C Does SUB have any slashes? -C - I1 = INDEX(SUB(NSUB),'/') - IF (I1 .LE. 0) THEN - IF (LINE(NSTART:NSTART) .NE. '/') GO TO 10 - NEND = NSTART + INDEX(LINE(NSTART+1:),'/') - IND = INDEX(SUB(NSUB),' ') - SUB(NSUB)(IND:) = LINE(NSTART:NEND) - IF (NEND .EQ. ILEN) RETURN - NSTART = NEND + IFIRCH(LINE(NEND+1:)) - GO TO 10 - ENDIF -C -C Does SUB have 2 slashes? -C - I2 = INDEX(SUB(NSUB)(I1+1:),'/') - IF (I2 .GT. 0) GO TO 10 -C - NEND = NSTART + INDEX(LINE(NSTART+1:),'/') - IND = INDEX(SUB(NSUB),' ') + 1 - SUB(NSUB)(IND:) = LINE(NSTART:NEND) - IF (NEND .EQ. ILEN) RETURN - NSTART = NEND + IFIRCH(LINE(NEND+1:)) -C GO TO 10 - 100 CONTINUE - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE IPNPAR (LINE, NPAR, IPAR, ISTART) -C -C Returns CHAR*(*) IPAR substring of CHAR*(*) string LINE which -C contains NPAR real parameters -C -C Input: LINE - a CHAR*(*) line -C NPAR - number of parameters expected -C Output: IPAR - the substring of parameters only -C ISTART - the starting location of IPAR substring -C A '!' will comment out a line, or remainder of the line. -C F. Rupley, Div. 8245, 5/14/86 -C----------------------------------------------------------------------C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER*(*) LINE,IPAR -C -C----------Find Comment String (! signifies comment) -C - ILEN = IPPLEN(LINE) - ISTART = 0 - N = 0 - IF (ILEN.GT.0) THEN - DO 40 I = ILEN, 1, -1 - ISTART = I - IPAR = ' ' - IPAR = LINE(ISTART:ILEN) - IF (LINE(I:I).NE.' ') THEN - IF (I .EQ. 1) RETURN - IF (LINE(I-1:I-1) .EQ. ' ') THEN - N = N + 1 - IF (N .EQ. NPAR) RETURN - ENDIF - ENDIF - 40 CONTINUE - ENDIF - RETURN - END -C----------------------------------------------------------------------C - SUBROUTINE IPPARI(STRING, ICARD, NEXPEC, IVAL, NFOUND, IERR, LOUT) -C BEGIN PROLOGUE IPPARI -C REFER TO IPGETI -C DATE WRITTEN 850625 (YYMMDD) -C REVISION DATE 851725 (YYMMDD) -C CATEGORY NO. J3.,J4.,M2. -C KEYWORDS PARSE -C AUTHOR CLARK,G.L.,GROUP C-3 LOS ALAMOS NAT'L LAB -C PURPOSE Parses integer variables from a character variable. Called -C by IPGETI, the IOPAK routine used for interactive input. -C DESCRIPTION -C -C----------------------------------------------------------------------- -C IPPARI may be used for parsing an input record that contains integer -C values, but was read into a character variable instead of directly -C into integer variables. -C The following benefits are gained by this approach: -C - specification of only certain elements of the array is allowed, -C thus letting the others retain default values -C - variable numbers of values may be input in a record, up to a -C specified maximum -C - control remains with the calling program in case of an input -C error -C - diagnostics may be printed by IPPARI to indicate the nature -C of input errors -C -C The contents of STRING on input indicate which elements of IVAL -C are to be changed from their entry values, and values to which -C they should be changed on exit. Commas and blanks serve as -C delimiters, but multiple blanks are treated as a single delimeter. -C Thus, an input record such as: -C ' 1, 2,,40000 , ,60' -C is interpreted as the following set of instructions by IPGETR: -C -C (1) set IVAL(1) = 1 -C (2) set IVAL(2) = 2 -C (3) leave IVAL(3) unchanged -C (4) set IVAL(4) = 40000 -C (5) leave IVAL(5) unchanged -C (6) set IVAL(6) = 60 -C -C IPPARI will print diagnostics on the default output device, if -C desired. -C -C IPPARI is part of IOPAK, and is written in ANSI FORTRAN 77 -C -C Examples: -C -C Assume IVAL = (0, 0, 0) and NEXPEC = 3 on entry: -C -C input string IVAL on exit IERR NFOUND -C ------------- ---------------------- ---- ------ -C ' 2 , 3 45 ' (2, 3, 45) 0 3 -C '2.15,,3' (2, 0, 3) 1 0 -C '3X, 25, 2' (0, 0, 0) 1 0 -C '10000' (10000, 0, 0) 2 1 -C -C Assume IVAL = (0, 0, 0, 0) and NEXPEC = -4 on entry: -C -C input string IVAL on exit IERR NFOUND -C ------------- ---------------------- ---- ------ -C '1, 2' (1, 2) 0 2 -C ',,37 400' (0, 0, 37, 400) 0 4 -C ' 1,,-3,,5' (1, 0, -3, 0) 3 4 -C -C arguments: (I=input,O=output) -C ----------------------------- -C STRING (I) - the character string to be parsed. -C -C ICARD (I) - data statement number, and error processing flag -C < 0 : no error messages printed -C = 0 : print error messages, but not ICARD -C > 0 : print error messages, and ICARD -C -C NEXPEC (I) - number of real variables expected to be input. If -C < 0, the number is unknown, and any number of values -C between 0 and abs(nexpec) may be input. (see NFOUND) -C -C PROMPT (I) - prompting string, character type. A question -C mark will be added to form the prompt at the screen. -C -C IVAL (I,O) - the integer value or values to be modified. On entry, -C the values are printed as defaults. The formal parameter -C corresponding to IVAL must be dimensioned at least NEXPEC -C in the calling program if NEXPEC > 1. -C -C NFOUND (O) - the number of real values represented in STRING, -C only in the case that there were as many or less than -C NEXPEC. -C -C IERR (O) - error flag: -C = 0 if no errors found -C = 1 syntax errors or illegal values found -C = 2 for too few values found (NFOUND < NEXPEC) -C = 3 for too many values found (NFOUND > NEXPEC) -C----------------------------------------------------------------------- -C -C REFERENCES (NONE) -C ROUTINES CALLED IFIRCH,ILASCH -C END PROLOGUE IPPARI -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C -C - CHARACTER STRING*(*), ITEMP*80 - DIMENSION IVAL(*) - CHARACTER *8 FMT(14) - LOGICAL OKINCR -C -C FIRST EXECUTABLE STATEMENT IPPARI - IERR = 0 - NFOUND = 0 - NEXP = IABS(NEXPEC) - IE = ILASCH(STRING) - IF (IE .EQ. 0) GO TO 500 - NC = 1 -C -C--- OKINCR is a flag that indicates it's OK to increment -C--- NFOUND, the index of the array into which the value -C--- should be read. It is set false when a space follows -C--- an integer value substring, to keep incrementing from -C--- occurring if a comma should be encountered before the -C--- next value. -C - OKINCR = .TRUE. -C -C--- begin overall loop on characters in string -C -100 CONTINUE -C - IF (STRING(NC:NC) .EQ. ',') THEN - IF (OKINCR .OR. NC .EQ. IE) THEN - NFOUND = NFOUND + 1 - ELSE - OKINCR = .TRUE. - ENDIF -C - GO TO 450 - ENDIF - IF (STRING(NC:NC) .EQ. ' ') GO TO 450 -C -C--- first good character (non-delimeter) found - now find -C--- last good character -C - IBS = NC -160 CONTINUE - NC = NC + 1 - IF (NC .GT. IE) GO TO 180 - IF (STRING(NC:NC) .EQ. ' ')THEN - OKINCR = .FALSE. - ELSEIF (STRING(NC:NC) .EQ. ',')THEN - OKINCR = .TRUE. - ELSE - GO TO 160 - ENDIF -C -C--- end of substring found - read value into integer array -C -180 CONTINUE - NFOUND = NFOUND + 1 - IF (NFOUND .GT. NEXP) THEN - IERR = 3 - GO TO 500 - ENDIF -C - IES = NC - 1 - NCH = IES - IBS + 1 - DATA FMT/' (I1)', ' (I2)', ' (I3)', ' (I4)', ' (I5)', - 1 ' (I6)', ' (I7)', ' (I8)', ' (I9)', '(I10)', - 2 '(I11)', '(I12)', '(I13)', '(I14)'/ - ITEMP = ' ' - ITEMP = STRING(IBS:IES) - READ (ITEMP(1:NCH), FMT(NCH), ERR = 400) IVAL(NFOUND) - GO TO 450 -400 CONTINUE - IERR = 1 - GO TO 510 -450 CONTINUE - NC = NC + 1 - IF (NC .LE. IE) GO TO 100 -C -500 CONTINUE - IF (NEXPEC .GT. 0 .AND. NFOUND .LT. NEXP) IERR = 2 -510 CONTINUE -C - IF (IERR .EQ. 0 .OR. ICARD .LT. 0)RETURN - IF (ICARD .NE. 0) WRITE (LOUT, '(A,I3)') - 1 '!! ERROR IN DATA STATEMENT NUMBER', ICARD - IF (IERR .EQ. 1) - 1 WRITE (LOUT, '(A)')'SYNTAX ERROR, OR ILLEGAL VALUE' - IF (IERR .EQ. 2) WRITE (LOUT, '(A,I2, A, I2)') - 1 ' TOO FEW DATA ITEMS. NUMBER FOUND = ' , NFOUND, - 2 ' NUMBER EXPECTED = ', NEXPEC - IF (IERR .EQ. 3) WRITE (LOUT, '(A,I2)') - 1 ' TOO MANY DATA ITEMS. NUMBER EXPECTED = ', NEXPEC - END -C - SUBROUTINE IPPARR(STRING, ICARD, NEXPEC, RVAL, NFOUND, IERR, LOUT) -C BEGIN PROLOGUE IPPARR -C REFER TO IPGETR -C DATE WRITTEN 850625 (YYMMDD) -C REVISION DATE 851625 (YYMMDD) -C CATEGORY NO. J3.,J4.,M2. -C KEYWORDS PARSE -C AUTHOR CLARK,G.L.,GROUP C-3 LOS ALAMOS NAT'L LAB -C PURPOSE Parses real variables from a character variable. Called -C by IPGETR, the IOPAK routine used for interactive input. -C DESCRIPTION -C -C----------------------------------------------------------------------- -C IPPARR may be used for parsing an input record that contains real -C values, but was read into a character variable instead of directly -C into real variables. -C The following benefits are gained by this approach: -C - specification of only certain elements of the array is allowed, -C thus letting the others retain default values -C - variable numbers of values may be input in a record, up to a -C specified maximum -C - control remains with the calling program in case of an input -C error -C - diagnostics may be printed by IPPARR to indicate the nature -C of input errors -C -C The contents of STRING on input indicate which elements of RVAL -C are to be changed from their entry values, and values to which -C they should be changed on exit. Commas and blanks serve as -C delimiters, but multiple blanks are treated as a single delimeter. -C Thus, an input record such as: -C ' 1., 2,,4.e-5 , ,6.e-6' -C is interpreted as the following set of instructions by IPGETR: -C -C (1) set RVAL(1) = 1.0 -C (2) set RVAL(2) = 2.0 -C (3) leave RVAL(3) unchanged -C (4) set RVAL(4) = 4.0E-05 -C (5) leave RVAL(5) unchanged -C (6) set RVAL(6) = 6.0E-06 -C -C IPPARR will print diagnostics on the default output device, if -C desired. -C -C IPPARR is part of IOPAK, and is written in ANSI FORTRAN 77 -C -C Examples: -C -C Assume RVAL = (0., 0., 0.) and NEXPEC = 3 on entry: -C -C input string RVAL on exit IERR NFOUND -C ------------- ---------------------- ---- ------ -C ' 2.34e-3, 3 45.1' (2.34E-03, 3.0, 45.1) 0 3 -C '2,,3.-5' (2.0, 0.0, 3.0E-05) 0 3 -C ',1.4,0.028E4' (0.0, 1.4, 280.0) 0 3 -C '1.0, 2.a4, 3.0' (1.0, 0.0, 0.0) 1 1 -C '1.0' (1.0, 0.0, 0.0) 2 1 -C -C Assume RVAL = (0.,0.,0.,0.) and NEXPEC = -4 on entry: -C -C input string RVAL on exit IERR NFOUND -C ------------- ---------------------- ---- ------ -C '1.,2.' (1.0, 2.0) 0 2 -C ',,3 4.0' (0.0, 0.0, 3.0, 4.0) 0 4 -C '1,,3,,5.0' (0.0, 0.0, 3.0, 0.0) 3 4 -C -C arguments: (I=input,O=output) -C ----------------------------- -C STRING (I) - the character string to be parsed. -C -C ICARD (I) - data statement number, and error processing flag -C < 0 : no error messages printed -C = 0 : print error messages, but not ICARD -C > 0 : print error messages, and ICARD -C -C NEXPEC (I) - number of real variables expected to be input. If -C < 0, the number is unknown, and any number of values -C between 0 and abs(nexpec) may be input. (see NFOUND) -C -C PROMPT (I) - prompting string, character type. A question -C mark will be added to form the prompt at the screen. -C -C RVAL (I,O) - the real value or values to be modified. On entry, -C the values are printed as defaults. The formal parameter -C corresponding to RVAL must be dimensioned at least NEXPEC -C in the calling program if NEXPEC > 1. -C -C NFOUND (O) - the number of real values represented in STRING, -C only in the case that there were as many or less than -C NEXPEC. -C -C IERR (O) - error flag: -C = 0 if no errors found -C = 1 syntax errors or illegal values found -C = 2 for too few values found (NFOUND < NEXPEC) -C = 3 for too many values found (NFOUND > NEXPEC) -C----------------------------------------------------------------------- -C -C REFERENCES (NONE) -C ROUTINES CALLED IFIRCH,ILASCH -C END PROLOGUE IPPARR -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER STRING*(*), ITEMP*80 - DIMENSION RVAL(*) - CHARACTER *8 FMT(22) - LOGICAL OKINCR -C -C FIRST EXECUTABLE STATEMENT IPPARR - IERR = 0 - NFOUND = 0 - NEXP = IABS(NEXPEC) - IE = ILASCH(STRING) - IF (IE .EQ. 0) GO TO 500 - NC = 1 -C -C--- OKINCR is a flag that indicates it's OK to increment -C--- NFOUND, the index of the array into which the value -C--- should be read. It is set negative when a space follows -C--- a real value substring, to keep incrementing from -C--- occurring if a comma should be encountered before the -C--- next value. -C - OKINCR = .TRUE. -C -C--- begin overall loop on characters in string -C -100 CONTINUE -C - IF (STRING(NC:NC) .EQ. ',') THEN - IF (OKINCR) THEN - NFOUND = NFOUND + 1 - ELSE - OKINCR = .TRUE. - ENDIF -C - GO TO 450 - ENDIF - IF (STRING(NC:NC) .EQ. ' ') GO TO 450 -C -C--- first good character (non-delimeter) found - now find -C--- last good character -C - IBS = NC -160 CONTINUE - NC = NC + 1 - IF (NC .GT. IE) GO TO 180 - IF (STRING(NC:NC) .EQ. ' ')THEN - OKINCR = .FALSE. - ELSEIF (STRING(NC:NC) .EQ. ',')THEN - OKINCR = .TRUE. - ELSE - GO TO 160 - ENDIF -C -C--- end of substring found - read value into real array -C -180 CONTINUE - NFOUND = NFOUND + 1 - IF (NFOUND .GT. NEXP) THEN - IERR = 3 - GO TO 500 - ENDIF -C - DATA FMT/ ' (E1.0)', ' (E2.0)', ' (E3.0)', ' (E4.0)', - 1 ' (E5.0)', ' (E6.0)', ' (E7.0)', ' (E8.0)', ' (E9.0)', - 2 '(E10.0)', '(E11.0)', '(E12.0)', '(E13.0)', '(E14.0)', - 3 '(E15.0)', '(E16.0)', '(E17.0)', '(E18.0)', '(E19.0)', - 4 '(E20.0)', '(E21.0)', '(E22.0)'/ - IES = NC - 1 - NCH = IES - IBS + 1 - ITEMP = ' ' - ITEMP = STRING(IBS:IES) - READ (ITEMP(1:NCH), FMT(NCH), ERR = 400) RVAL(NFOUND) - GO TO 450 -400 CONTINUE - WRITE (LOUT, 555) STRING(IBS:IES) - 555 FORMAT (A) - IERR = 1 - GO TO 510 -450 CONTINUE - NC = NC + 1 - IF (NC .LE. IE) GO TO 100 -C -500 CONTINUE - IF (NEXPEC .GT. 0 .AND. NFOUND .LT. NEXP) IERR = 2 -510 CONTINUE -C - IF (IERR .EQ. 0 .OR. ICARD .LT. 0) RETURN - IF (ICARD .NE. 0) WRITE (LOUT, '(A,I3)') - 1 '!! ERROR IN DATA STATEMENT NUMBER', ICARD - IF (IERR .EQ. 1) - 1 WRITE (LOUT, '(A)')'SYNTAX ERROR, OR ILLEGAL VALUE' - IF (IERR .EQ. 2) WRITE (LOUT, '(A,I2, A, I2)') - 1 ' TOO FEW DATA ITEMS. NUMBER FOUND = ' , NFOUND, - 2 ' NUMBER EXPECTED = ', NEXPEC - IF (IERR .EQ. 3) WRITE (LOUT, '(A,I2)') - 1 ' TOO MANY DATA ITEMS. NUMBER EXPECTED = ', NEXPEC - END -C - FUNCTION IFIRCH(STRING) -C BEGIN PROLOGUE IFIRCH -C DATE WRITTEN 850626 -C REVISION DATE 850626 -C CATEGORY NO. M4. -C KEYWORDS CHARACTER STRINGS,SIGNIFICANT CHARACTERS -C AUTHOR CLARK,G.L.,GROUP C-3 LOS ALAMOS NAT'L LAB -C PURPOSE Determines first significant (non-blank) character -C in character variable -C DESCRIPTION -C -C----------------------------------------------------------------------- -C IFIRCH locates the first non-blank character in a string of -C arbitrary length. If no characters are found, IFIRCH is set = 0. -C When used with the companion routine ILASCH, the length of a string -C can be determined, and/or a concatenated substring containing the -C significant characters produced. -C----------------------------------------------------------------------- -C -C REFERENCES (NONE) -C ROUTINES CALLED (NONE) -C END PROLOGUE IFIRCH -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER* (*)STRING -C -C FIRST EXECUTABLE STATEMENT IFIRCH - NLOOP = LEN(STRING) -C - IF (NLOOP .EQ. 0) THEN - IFIRCH = 0 - RETURN - ENDIF -C - DO 100 I = 1, NLOOP - IF (STRING(I:I) .NE. ' ') GO TO 120 -100 CONTINUE -C - IFIRCH = 0 - RETURN -120 CONTINUE - IFIRCH = I - END - FUNCTION ILASCH(STRING) -C BEGIN PROLOGUE ILASCH -C DATE WRITTEN 850626 -C REVISION DATE 850626 -C CATEGORY NO. M4. -C KEYWORDS CHARACTER STRINGS,SIGNIFICANT CHARACTERS -C AUTHOR CLARK,G.L.,GROUP C-3 LOS ALAMOS NAT'L LAB -C PURPOSE Determines last significant (non-blank) character -C in character variable -C DESCRIPTION -C -C----------------------------------------------------------------------- -C IFIRCH locates the last non-blank character in a string of -C arbitrary length. If no characters are found, ILASCH is set = 0. -C When used with the companion routine IFIRCH, the length of a string -C can be determined, and/or a concatenated substring containing the -C significant characters produced. -C Note that the FORTRAN intrinsic function LEN returns the length -C of a character string as declared, rather than as filled. The -C declared length includes leading and trailing blanks, and thus is -C not useful in generating 'significant' substrings. -C----------------------------------------------------------------------- -C -C REFERENCES (NONE) -C ROUTINES CALLED (NONE) -C END PROLOGUE IFIRCH -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER*(*) STRING -C -C***FIRST EXECUTABLE STATEMENT ILASCH - NLOOP = LEN(STRING) - IF (NLOOP.EQ.0) THEN - ILASCH = 0 - RETURN - ENDIF -C - DO 100 I = NLOOP, 1, -1 - IF (STRING(I:I) .NE. ' ') GO TO 120 -100 CONTINUE -C -120 CONTINUE - ILASCH = I - END -C----------------------------------------------------------------------C -C - SUBROUTINE CKCOMP (IST, IRAY, II, I) -C -C START PROLOGUE -C -C SUBROUTINE CKCOMP (IST, IRAY, II, I)* -C Returns the index of an element of a reference character -C string array which corresponds to a character string; -C leading and trailing blanks are ignored. -C -C -C INPUT -C IST - A character string. -C Data type - CHARACTER*(*) -C IRAY - An array of character strings; -C dimension IRAY(*) at least II -C Data type - CHARACTER*(*) -C II - The length of IRAY. -C Data type - integer scalar. -C -C OUTPUT -C I - The first integer location in IRAY in which IST -C corresponds to IRAY(I); if IST is not also an -C entry in IRAY, I=0. -C -C END PROLOGUE -C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER*(*) IST, IRAY(*) -C - I = 0 - DO 10 N = II, 1, -1 - IS1 = IFIRCH(IST) - IS2 = ILASCH(IST) - IR1 = IFIRCH(IRAY(N)) - IR2 = ILASCH(IRAY(N)) - IF ( IS2.GE.IS1 .AND. IS2.GT.0 .AND. - 1 IR2.GE.IR1 .AND. IR2.GT.0 .AND. - 2 IST(IS1:IS2).EQ.IRAY(N)(IR1:IR2) ) I=N - 10 CONTINUE - RETURN - END -C -C----------------------------------------------------------------------C - SUBROUTINE CKUNIT (LINE, AUNITS, EUNITS, IUNITS) -C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single - CHARACTER*(*) LINE, IUNITS, AUNITS, EUNITS - CHARACTER*4 UPCASE -C - AUNITS = ' ' - EUNITS = ' ' - IUNITS = ' ' - LCHAR = ILASCH(LINE) - DO 85 N = 1, ILASCH(LINE)-3 - IND = ILASCH(IUNITS) - IF (EUNITS .EQ. ' ') THEN - IF (UPCASE(LINE(N:), 4) .EQ. 'CAL/') THEN - EUNITS = 'CAL/' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'E units cal/mole' - ELSE - IUNITS(IND:) = ', E units cal/mole' - ENDIF - ELSEIF (UPCASE(LINE(N:), 4) .EQ. 'KCAL') THEN - EUNITS = 'KCAL' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'E units Kcal/mole' - ELSE - IUNITS(IND:) = ', E units Kcal/mole' - ENDIF - ELSEIF (UPCASE(LINE(N:), 4) .EQ. 'JOUL') THEN - EUNITS = 'JOUL' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'E units Joules/mole' - ELSE - IUNITS(IND:) = ', E units Joules/mole' - ENDIF - ELSEIF (UPCASE(LINE(N:), 4) .EQ. 'KJOU') THEN - EUNITS = 'KJOU' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'E units Kjoule/mole' - ELSE - IUNITS(IND:) = ', E units Kjoule/mole' - ENDIF - ELSEIF (UPCASE(LINE(N:), 4) .EQ. 'KELV') THEN - EUNITS = 'KELV' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'E units Kelvins' - ELSE - IUNITS(IND:) = ', E units Kelvins' - ENDIF - ENDIF - ENDIF - IF (AUNITS .EQ. ' ') THEN - IF (UPCASE(LINE(N:), 4) .EQ. 'MOLE') THEN - IF (N+4.LE.ILASCH(LINE) .AND. - 1 UPCASE(LINE(N+4:),1).EQ.'C') THEN -C - AUNITS = 'MOLC' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'A units molecules' - ELSE - IUNITS(IND:) = ', A units molecules' - ENDIF - ELSE - AUNITS = 'MOLE' - IF (IUNITS .EQ. ' ') THEN - IUNITS = 'A units mole-cm-sec-K' - ELSE - IUNITS(IND:) = ', A units mole-cm-sec-K' - ENDIF - ENDIF - ENDIF - ENDIF - 85 CONTINUE -C - IF (AUNITS .EQ. ' ') THEN - AUNITS = 'MOLE' - IND = ILASCH(IUNITS) + 1 - IF (IND .GT. 1) THEN - IUNITS(IND:) = ', A units mole-cm-sec-K' - ELSE - IUNITS(IND:) = ' A units mole-cm-sec-K' - ENDIF - ENDIF -C - IF (EUNITS .EQ. ' ') THEN - EUNITS = 'CAL/' - IND = ILASCH(IUNITS) + 1 - IF (IND .GT. 1) THEN - IUNITS(IND:) = ', E units cal/mole' - ELSE - IUNITS(IND:) = ' E units cal/mole' - ENDIF - ENDIF -C - RETURN - END -C -C----------------------------------------------------------------------C -C - INTEGER FUNCTION IPPLEN (LINE) -C -C BEGIN PROLOGUE -C -C FUNCTION IPPLEN (LINE) -C Returns the effective length of a character string, i.e., -C the index of the last character before an exclamation mark (!) -C indicating a comment. -C -C INPUT -C LINE - A character string. -C -C OUTPUT -C IPPLEN - The effective length of the character string. -C -C END PROLOGUE -C -C*****precision > double - IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER (I-N) -C*****END precision > double -C*****precision > single -C IMPLICIT REAL (A-H,O-Z), INTEGER (I-N) -C*****END precision > single -C - CHARACTER LINE*(*) -C - IN = IFIRCH(LINE) - IF (IN.EQ.0 .OR. LINE(IN:IN).EQ.'!') THEN - IPPLEN = 0 - ELSE - IN = INDEX(LINE,'!') - IF (IN .EQ. 0) THEN - IPPLEN = ILASCH(LINE) - ELSE - IPPLEN = ILASCH(LINE(:IN-1)) - ENDIF - ENDIF - RETURN - END -C - CHARACTER*(*) FUNCTION UPCASE(ISTR, ILEN) - CHARACTER ISTR*(*), LCASE(26)*1, UCASE(26)*1 - DATA LCASE /'a','b','c','d','e','f','g','h','i','j','k','l','m', - 1 'n','o','p','q','r','s','t','u','v','w','x','y','z'/, - 2 UCASE /'A','B','C','D','E','F','G','H','I','J','K','L','M', - 3 'N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/ -C - UPCASE = ' ' - UPCASE = ISTR(:ILEN) - JJ = MIN (LEN(UPCASE), LEN(ISTR), ILEN) - DO 10 J = 1, JJ - DO 10 N = 1,26 - IF (ISTR(J:J) .EQ. LCASE(N)) UPCASE(J:J) = UCASE(N) - 10 CONTINUE - RETURN - END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/test.inp b/applications/test/readCHEMKINIII/CHEMKINdata/test.inp deleted file mode 100644 index e61e47222e..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/test.inp +++ /dev/null @@ -1,128 +0,0 @@ -ELEMENTS - H O SI -END -SPECIES -H2 O2 OH H H2O O H2O2 HO2 -SIH4 SIH3 SIH2 SIH SIO SIO2 HSIO SIH2O SIH3O SIH3O2+ SIH4O2 -N2 -END -THERMO -SIH3O SI 1.H 3.O 1. G 300.000 5000.000 1 - 0.37707966E+01 0.78711497E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2 --0.13296131E+04 0.59295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3 --0.73776363E-08 0.20756105E-11-0.47884505E+03 0.16152177E+02 4 -SIH3O2+ SI 1.H 3.O 2. N 0. G 300.000 5000.000 1 - 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 --0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3 --0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4 -SIH4O2 SI 1.H 4.O 2. N 0. G 300.000 5000.000 1 - 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 --0.42105544E+04-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-05 3 --0.11274587E-07 0.56665133E-11-0.26671854E+04 0.15007068E+02 4 -SIH2O SI 1.H 2.O 1. N 0. G 300.000 5000.000 1 - 0.32939910E+01 0.59522360E-02-0.21083880E-05 0.33459980E-09-0.19750180E-13 2 --0.13283760E+04 0.70293210E+01 0.32032740E+01 0.44987760E-02-0.45214720E-05 3 - 0.10444300E-07-0.61720710E-11-0.12958860E+05 0.84842740E+01 4 -HSIO SI 1.H 1.O 1. N 0. G 300.000 5000.000 1 - 0.34714290E+01 0.31057530E-02-0.11005030E-05 0.17477250E-09-0.10263730E-13 2 - 0.30103527E+04 0.79153820E+01 0.30781400E+01 0.10178940E-01-0.31701710E-04 3 - 0.43635320E-08-0.19549500E-10 0.31101614E+04 0.92575020E+01 4 -SIO SI 1.H 0.O 1. N 0. G 300.000 5000.000 1 - 3.74788350E+00 8.19919430E-04-3.25253960E-07 5.73249620E-11-3.51089440E-15 2 --1.33174300E+04 3.66100339E+00 3.25282760E+00 4.18231260E-04 3.78062020E-06 3 --5.10244830E-09 1.94713170E-12-1.30903400E+04 6.66174329E+00 4 -SIO2 SI 1.H 0.O 2. N 0. S 300.000 5000.000 1 - 0.63467463E+01 0.21952215E-02 0.0 0.0 0.0 2 --0.11154241E+06-0.32060643E+02 0.63467463E+01 0.21952215E-02 0.0 3 - 0.0 0.0 -0.11154241E+06-0.32060643E+02 4 -END -REACTIONS - H2 + O2 = OH+OH 1.170E+09 0 0 - H2 + OH = H2O + H 1.170E+09 0 0 - O + OH = O2 + H 5.000E+14 -0.50 0. -!H + O2 = O + OH 1.940E+14 0.00 16440. - O + H2 = OH + H 5.060E+04 2.67 6290. - H + O2 + M = HO2 + M 2.800E+19 -1.25 0. - H2/2.5/ H2O/12.5/ -!OH + HO2 = H2O + O2 7.500E+12 0.00 0. - OH + HO2 = H2O + O2 7.890E+13 0.00 -497. -!H + HO2 = OH + OH 1.400E+14 0.00 1073. - H + HO2 = OH + OH 1.690E+14 0.00 874. - O + HO2 = O2 + OH 2.400E+13 0.00 1073. ! 1.4 - OH + OH = O + H2O 6.000E+08 1.30 0. - H + H + M = H2 + M 1.000E+18 -1.00 0. - H2/0.0/ H2O/0./ - H + H + H2 = H2 + H2 9.200E+16 -0.60 0. - H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. - H + OH + M = H2O + M 1.600E+22 -2.00 0. - H + O + M = OH + M 6.200E+16 -0.60 0. - O + O + M = O2 + M 1.890E+13 0.00 -1788. -!H + HO2 = H2 + O2 1.250E+13 0.00 0. - H + HO2 = H2 + O2 6.280E+13 0.00 1411. -!HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. - HO2 + HO2 = H2O2 + O2 4.200E+14 0.00 12000. -DUPLICATE - HO2 + HO2 = H2O2 + O2 1.300E+11 0.00 -1640. -DUPLICATE - H2O2 + M = OH + OH + M 6.300E+17 0.00 45500. - H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. - H2O2 + OH = H2O + HO2 1.300E+11 0.00 -1630. -DUPLICATE - H2O2 + OH = H2O + HO2 5.800E+14 0.00 9560. -DUPLICATE - H + HO2 = O + H2O 3.100E+10 0.00 3590. - O + OH + M = HO2 + M 1.000E+16 0.00 0. - H2O2 + H = H2O + OH 1.000E+13 0.00 3590. - H2O2 + O = H2O + O2 8.400E+11 0.00 4260. - H2O2 + O = OH + HO2 2.000E+13 0.00 5900. - H2 + HO2 = H2O + OH 2.100E+13 0.00 18800. - SIH4 = SIH2 + H2 1.000E+13 0.00 52700. - SIH2 + O2 = HSIO + OH 3.200E+14 0.00 8000. - SIH2 + H2O = SIH2O + H2 3.000E+12 0.00 11400. - SIH4 + O2 = SIH3 + HO2 4.000E+13 0.00 42800. - SIH4 + H = SIH3 + H2 5.000E+12 0.00 2500. - SIH4 + O = SIH3 + OH 4.200E+12 0.00 1600. - SIH4 + OH = SIH3 + H2O 9.400E+12 0.00 100. - SIH4 + HO2 = SIH3 + H2O2 2.000E+12 0.00 10000. - SIH4 + SIH3O2+ = SIH3 + SIH4O2 1.100E+13 0.00 18500. - SIH3 + O2 = SIH3O2+ 2.000E+15 0.00 1200. - SIH3O2+ = SIH3O + O 2.000E+13 0.00 34000. ! 5.e12 - SIH3O2+ = SIH2O + OH 3.000E+12 0.00 4000. - SIH3O2+ + HO2 = SIH4O2 + O2 3.000E+11 0.00 0. - SIH4O2 + H = SIH3O2+ + H2 4.800E+13 0.00 7950. - SIH4O2 = SIH3O + OH 6.500E+14 0.0 48700. - SIH3 + O2 = SIH3O + O 1.000E+13 0.00 0. ! 2 - SIH3O + O2 = SIH2O + HO2 2.000E+13 0.00 0. - SIH3 + H = SIH2 + H2 2.000E+13 0.00 0. - SIH3 + O = SIH2O + H 2.000E+13 0.00 0. - SIH3 + OH = SIH2O + H2 6.000E+12 0.00 0. - SIH3 + HO2 = SIH2 + H2O2 2.000E+13 0.00 0. - SIH3 + SIH3 = SIH2 + SIH4 2.000E+12 0.00 0. - SIH2O + O2 = HSIO + HO2 4.000E+14 0.00 35000. - SIH2O + M = HSIO + H + M 2.000E+15 0.00 84500. - SIH2O + H = HSIO + H2 5.300E+14 0.00 10500. - SIH2O + O = HSIO + OH 1.800E+13 0.00 3080. - SIH2O + OH = HSIO + H2O 7.500E+12 0.00 170. - SIH2O + HO2 = HSIO + H2O2 1.000E+13 0.00 12000. - HSIO + M = H + SIO + M 5.000E+14 0.00 29000. - HSIO + O2 = SIO + HO2 3.000E+13 0.0 0.0 - HSIO + H = SIO + H2 2.000E+14 0.00 0. - REV /1 2 3/ - LT /1 2/ - RLT /3 4/ - HSIO + O = SIO + OH 1.000E+14 0.00 0. - FIT1 /1 2 3 4/ - HSIO + OH = SIO + H2O 1.000E+14 0.00 0. - HSIO + HO2 = SIO + H2O2 1.000E+14 0.00 0. - SIO + OH (+H) = SIO2 + H (+H) 4.000E+12 0.00 5700. - LOW /1 2 3/ - TROE /1 2 3 4/ - SIO + HO2 = SIO2 + OH 1.000E+12 0.00 0. - LT /1.0 3.0/ - SIO + O + M = SIO2 + M 0.0E+13 0.0 0.0 - UNITS /KCAL/ - SIO + O2 = SIO2 + O 4.000E+13 0 1 - RORD /SIO2 3/ - FORD /O2 4/ - REV /1 2 3/ -END diff --git a/applications/test/readCHEMKINIII/CHEMKINdata/therm.dat b/applications/test/readCHEMKINIII/CHEMKINdata/therm.dat deleted file mode 100644 index 96aa775536..0000000000 --- a/applications/test/readCHEMKINIII/CHEMKINdata/therm.dat +++ /dev/null @@ -1,2979 +0,0 @@ -THERMO ALL - 300.000 1000.000 5000.000 -(CH2O)3 70590C 3H 6O 3 G 0300.00 4000.00 1500.00 1 - 0.01913678E+03 0.08578044E-01-0.08882060E-05-0.03574819E-08 0.06605143E-12 2 --0.06560876E+06-0.08432507E+03-0.04662286E+02 0.06091547E+00-0.04710536E-03 3 - 0.01968843E-06-0.03563271E-10-0.05665404E+06 0.04525265E+03 4 -(CH3)2SICH2 61991H 8C 3SI 1 G 0300.00 2500.00 1500.00 1 - 0.01547852E+03 0.01065700E+00-0.01234345E-05-0.01293352E-07 0.02528715E-11 2 --0.06693076E+04-0.05358884E+03 0.02027522E+02 0.04408673E+00-0.03370024E-03 3 - 0.01484466E-06-0.02830898E-10 0.03931454E+05 0.01815821E+03 4 -AL 62987AL 1 G 0300.00 5000.00 0600.00 1 - 0.02559589E+02-0.01063224E-02 0.07202828E-06-0.02121105E-09 0.02289429E-13 2 - 0.03890214E+06 0.05234522E+02 0.02736825E+02-0.05912374E-02-0.04033938E-05 3 - 0.02322343E-07-0.01705599E-10 0.03886795E+06 0.04363880E+02 4 -AL2H6 62987AL 2H 6 G 0300.00 1500.00 0600.00 1 - 0.02634884E+02 0.02135952E+00 0.03154151E-05-0.07684674E-07 0.02335832E-10 2 - 0.08871346E+05 0.09827515E+02-0.06800681E+02 0.05080744E+00 0.01039747E-03 3 --0.01119582E-05 0.08459155E-09 0.01060537E+06 0.05554526E+03 4 -AL2ME6 62987AL 2C 6H 18 G 0300.00 1500.00 0600.00 1 - 0.01773147E+03 0.04935747E+00 0.01196854E-04-0.01639826E-06 0.04890867E-10 2 --0.03855560E+06-0.05053298E+03-0.07159750E+01 0.01067109E+01 0.02117605E-03 3 --0.02193212E-05 0.01644144E-08-0.03515546E+06 0.03890763E+03 4 -ALAS 62987AL 1AS 1 G 0300.00 1500.00 0600.00 1 - 0.04790027E+02-0.01908226E-03-0.01983390E-05 0.02239358E-08-0.06904706E-12 2 - 0.05259290E+06 0.03259703E+02 0.05047764E+02-0.06419947E-02-0.01432071E-04 3 - 0.04754391E-07-0.03297621E-10 0.05254264E+06 0.01985206E+02 4 -ALH 62987AL 1H 1 G 0300.00 5000.00 1000.00 1 - 0.03392644E+02 0.01215399E-01-0.04676595E-05 0.08691625E-09-0.06022669E-13 2 - 0.03006845E+06 0.02758899E+02 0.03071503E+02 0.02165549E-01-0.03275638E-04 3 - 0.04136984E-07-0.01877121E-10 0.03021221E+06 0.04548855E+02 4 -ALH2 62987AL 1H 2 G 0300.00 1500.00 0600.00 1 - 0.04486543E+02 0.03128832E-01-0.01969438E-05-0.01016030E-07 0.03497468E-11 2 - 0.01960959E+06 0.08167897E+01 0.02442137E+02 0.09915913E-01 0.02471083E-05 3 --0.02119583E-06 0.01710234E-09 0.01997588E+06 0.01065270E+03 4 -ALH3 62987AL 1H 3 G 0300.00 1500.00 0600.00 1 - 0.04186838E+02 0.06159249E-01-0.03877593E-06-0.02061928E-07 0.06600276E-11 2 - 0.07908079E+05 0.05134396E+01 0.01008323E+02 0.01640324E+00 0.01976746E-04 3 --0.03528558E-06 0.02753378E-09 0.08484656E+05 0.01585838E+03 4 -ALME 62987AL 1C 1H 3 G 0300.00 1500.00 0600.00 1 - 0.04662737E+02 0.07097939E-01 0.02520013E-05-0.02114863E-07 0.06097489E-11 2 - 0.08203228E+05 0.01769245E+02 0.02664176E+02 0.01324914E+00 0.02525848E-04 3 --0.02394396E-06 0.01761855E-09 0.08574173E+05 0.01147449E+03 4 -ALME2 62987AL 1C 2H 6 G 0300.00 1500.00 0600.00 1 - 0.06481282E+02 0.01474605E+00 0.05816529E-05-0.04621347E-07 0.01396041E-10 2 - 0.03745072E+05-0.02603326E+02 0.09494573E+01 0.03206354E+00 0.06134021E-04 3 --0.06500042E-06 0.04911485E-09 0.04761408E+05 0.02419465E+03 4 -ALME3 62987AL 1C 3H 9 G 0300.00 1500.00 0600.00 1 - 0.06654948E+02 0.02455144E+00 0.01176575E-04-0.07815023E-07 0.02255622E-10 2 --0.01340952E+06-0.03454481E+02-0.07027567E+01 0.04682764E+00 0.01149903E-03 3 --0.09160441E-06 0.06687294E-09-0.01203799E+06 0.03232771E+03 4 -AR 120186AR 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 -AR+ 121286AR 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02864864E+02-0.01203573E-02-0.01065199E-06 0.09074839E-10-0.09623876E-14 2 - 0.01827230E+07 0.03543585E+02 0.02301341E+02 0.08035529E-02-0.01758806E-05 3 --0.01781093E-08-0.08937268E-13 0.01829281E+07 0.06659358E+02 4 -AS 62987AS 1 G 0300.00 1500.00 0600.00 1 - 0.02617011E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.03720455E+06 0.06995524E+02 0.02617011E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.03720455E+06 0.06995524E+02 4 -AS2 62987AS 2 G 0300.00 1500.00 0600.00 1 - 0.04394201E+02 0.05389968E-02-0.02379401E-05-0.06541924E-09 0.05184186E-12 2 - 0.02235094E+06 0.04897919E+02 0.03682892E+02 0.03121811E-01-0.01074052E-04 3 --0.05629472E-07 0.05178811E-10 0.02247356E+06 0.08283423E+02 4 -AS3 62987AS 3 G 0300.00 1500.00 0600.00 1 - 0.07404036E+02 0.07818426E-02-0.03918297E-05-0.05203629E-09 0.06291907E-12 2 - 0.03063825E+06-0.03417324E+02 0.06403142E+02 0.04477099E-01-0.01866642E-04 3 --0.07394750E-07 0.07012753E-10 0.03080965E+06 0.01337136E+02 4 -AS4 62987AS 4 G 0300.00 1500.00 0600.00 1 - 0.09695766E+02 0.01306258E-01-0.05519564E-05-0.02150874E-08 0.01457935E-11 2 - 0.01571732E+06-0.01618870E+03 0.07853761E+02 0.07916509E-01-0.02329820E-04 3 --0.01526312E-06 0.01377435E-09 0.01603629E+06-0.07409755E+02 4 -ASALME 62987AS 1AL 1C 1H 3G 0300.00 1500.00 0600.00 1 - 0.07127107E+02 0.07357864E-01 0.02300796E-06-0.02226399E-07 0.06927227E-11 2 - 0.03273438E+06-0.01847179E+02 0.04053423E+02 0.01726125E+00 0.01833498E-04 3 --0.03386953E-06 0.02626981E-09 0.03329309E+06 0.01299665E+03 4 -ASALME2 62987AS 1AL 1C 2H 6G 0300.00 1500.00 0600.00 1 - 0.09909938E+02 0.01463850E+00 0.04118731E-05-0.04444658E-07 0.01329501E-10 2 - 0.02815111E+06-0.01523531E+03 0.04808530E+02 0.03067687E+00 0.05048001E-04 3 --0.05908099E-06 0.04462290E-09 0.02908817E+06 0.09471621E+02 4 -ASGAET 62987AS 1GA 1C 2H 5G 0300.00 1500.00 0600.00 1 - 0.09081073E+02 0.01674632E+00 0.01283130E-05-0.05590436E-07 0.01781315E-10 2 - 0.03807443E+06-0.09142782E+02 0.06364698E+01 0.04382467E+00 0.06144686E-04 3 --0.09491641E-06 0.07374198E-09 0.03960893E+06 0.03164673E+03 4 -ASGAET2 62987AS 1GA 1C 4H 10G 0300.00 1500.00 0600.00 1 - 0.01032429E+03 0.03073571E+00 0.01086335E-04-0.09971949E-07 0.02945979E-10 2 - 0.03039490E+06-0.01316402E+03-0.03539248E+01 0.06369772E+00 0.01359742E-03 3 --0.01286142E-05 0.09572181E-09 0.03236903E+06 0.03865086E+03 4 -ASGAME 62987AS 1GA 1C 1H 3G 0300.00 1500.00 0600.00 1 - 0.07322183E+02 0.06995479E-01 0.01069351E-05-0.01995283E-07 0.06040446E-11 2 - 0.03949449E+06-0.07416680E+01 0.04877266E+02 0.01482559E+00 0.01652124E-04 3 --0.02712058E-06 0.02080196E-09 0.03994071E+06 0.01107670E+03 4 -ASGAME2 62987AS 1GA 1C 2H 6G 0300.00 1500.00 0600.00 1 - 0.09352436E+02 0.01504820E+00 0.05157975E-05-0.04553518E-07 0.01348763E-10 2 - 0.03735856E+06-0.01218114E+03 0.04382076E+02 0.03056345E+00 0.05477067E-04 3 --0.05834108E-06 0.04373509E-09 0.03827434E+06 0.01191111E+03 4 -ASGAMEH 62987AS 1GA 1C 1H 4G 0300.00 1500.00 0600.00 1 - 0.07842794E+02 0.09682097E-01 0.01060306E-05-0.02991402E-07 0.09382673E-11 2 - 0.04435297E+06-0.05093455E+02 0.03585119E+02 0.02336317E+00 0.02873356E-04 3 --0.04737895E-06 0.03674461E-09 0.04512703E+06 0.01547160E+03 4 -ASH 62987AS 1H 1 G 0300.00 1500.00 0600.00 1 - 0.03219848E+02 0.01001250E-01-0.04874997E-08-0.01107653E-08-0.09254321E-13 2 - 0.03008176E+06 0.06647311E+02 0.03865843E+02-0.01157571E-01-0.03494372E-05 3 - 0.07079686E-07-0.06014028E-10 0.02996829E+06 0.03549869E+02 4 -ASH2 62987AS 1H 2 G 0300.00 1500.00 0600.00 1 - 0.03428307E+02 0.03181140E-01 0.01460484E-05-0.07937145E-08 0.01694414E-11 2 - 0.02010282E+06 0.02904703E+02 0.03778945E+02 0.01759233E-01 0.08070807E-05 3 - 0.02358763E-07-0.03043521E-10 0.02004862E+06 0.01272974E+02 4 -ASH3 62987AS 1H 3 G 0300.00 1500.00 0600.00 1 - 0.04172022E+02 0.04371323E-01 0.02177574E-05-0.01183264E-07 0.04536374E-11 2 - 0.06882916E+05 0.02803477E+02 0.09446356E+01 0.01508469E+00 0.01201696E-04 3 --0.03397465E-06 0.02767656E-09 0.07459168E+05 0.01832268E+03 4 -ASME 62987AS 1C 1H 3 G 0300.00 1500.00 0600.00 1 - 0.04657260E+02 0.06976298E-01 0.02147557E-05-0.02101159E-07 0.06082150E-11 2 - 0.02806423E+06 0.03409835E+02 0.02625270E+02 0.01325242E+00 0.02441628E-04 3 --0.02419567E-06 0.01786944E-09 0.02844080E+06 0.01327336E+03 4 -ASME2 62987AS 1C 2H 6 G 0300.00 1500.00 0600.00 1 - 0.05981395E+02 0.01521284E+00 0.06993355E-05-0.04721619E-07 0.01369912E-10 2 - 0.01467985E+06 0.01192741E+02 0.01390400E+02 0.02923331E+00 0.06598871E-04 3 --0.05620560E-06 0.04130368E-09 0.01553302E+06 0.02349981E+03 4 -ASME3 62987AS 1C 3H 9 G 0300.00 1500.00 0600.00 1 - 0.06347764E+02 0.02466454E+00 0.01154629E-04-0.07877436E-07 0.02202225E-10 2 --0.01617323E+05-0.06316786E+01 0.02667388E+01 0.04253171E+00 0.01165106E-03 3 --0.07914706E-06 0.05603127E-09-0.04685540E+04 0.02904591E+03 4 -BE 81392BE 1 G 0300.00 5000.00 1000.00 1 - 0.02380618E+02 0.02339856E-02-0.01453949E-05 0.03111727E-09-0.01072959E-13 2 - 0.03868083E+06 0.02787792E+02 0.02403493E+02 0.06166087E-02-0.01321925E-04 3 - 0.01144806E-07-0.03437304E-11 0.03864894E+06 0.02549853E+02 4 -BE(S) 81392BE 1 S 0300.00 3000.00 1000.00 1 - 0.01898768E+02 0.01629382E-01-0.03547406E-05 0.01247349E-08-0.01578507E-12 2 --0.06527011E+04-0.01020412E+03-0.09092963E+01 0.01585668E+00-0.02624182E-03 3 - 0.02044924E-06-0.05872448E-10-0.02390556E+04 0.02598871E+02 4 -BE2SIO4(S) 81392BE 2O 4SI 1 S 0300.00 3000.00 1000.00 1 - 0.01695617E+03 0.06266472E-01-0.02841325E-04 0.06379149E-08-0.04780890E-12 2 --0.02614324E+07-0.09398438E+03-0.06380159E+02 0.09333352E+00-0.01415477E-02 3 - 0.01101948E-05-0.03462902E-09-0.02558671E+07 0.02162977E+03 4 -BE3B2O6(S) 81392B 2BE 3O 6 S 0300.00 3000.00 1000.00 1 - 0.02640267E+03 0.01142674E+00-0.03773479E-04 0.04332047E-08 0.02356543E-12 2 --0.03849576E+07-0.01487137E+04-0.05230657E+02 0.01105769E+01-0.01614054E-02 3 - 0.01447797E-05-0.05420786E-09-0.03755957E+07 0.01490974E+03 4 -BE3N2(A) 81392BE 3N 2 S 0300.00 3000.00 1000.00 1 - 0.01097008E+03 0.06416846E-01-0.02938928E-04 0.04564651E-08-0.05509703E-13 2 --0.07519767E+06-0.06231286E+03-0.08167547E+02 0.08515091E+00-0.01355569E-02 3 - 0.01060406E-05-0.03256815E-09-0.07110460E+06 0.03040606E+03 4 -BE3N2(L) 81392BE 3N 2 L 0300.00 4000.00 1000.00 1 - 0.01610468E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.06338252E+06-0.08701469E+03 0.01610468E+03 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.06338252E+06-0.08701468E+03 4 -BEAL2O4(S) 81392AL 2BE 1O 4 S 0300.00 2400.00 1000.00 1 - 0.01118219E+03 0.01677777E+00-0.06692989E-04-0.01497360E-07 0.01203700E-10 2 --0.02810337E+07-0.06116527E+03-0.07257604E+02 0.01074554E+01-0.01713422E-02 3 - 0.01295274E-05-0.03740965E-09-0.02780832E+07 0.02383770E+03 4 -BEB2O4 81392B 2BE 1O 4 G 0300.00 5000.00 1000.00 1 - 0.01266018E+03 0.06883210E-01-0.02963169E-04 0.05694789E-08-0.04050458E-12 2 --0.01672990E+07-0.03636876E+03 0.04012008E+02 0.03052847E+00-0.02571938E-03 3 - 0.09738810E-07-0.01450712E-10-0.01648983E+07 0.08399628E+02 4 -BEBO2 81392B 1BE 1O 2 G 0300.00 5000.00 1000.00 1 - 0.06831273E+02 0.03424464E-01-0.01471236E-04 0.02825118E-08-0.02008790E-12 2 --0.06047559E+06-0.08730609E+02 0.02426203E+02 0.01572415E+00-0.01309160E-03 3 - 0.04244447E-07-0.02562806E-11-0.05929016E+06 0.01394744E+03 4 -BEBR 81392BE 1BR 1 G 0300.00 5000.00 1000.00 1 - 0.04166357E+02 0.04424462E-02-0.01713095E-05 0.03185381E-09-0.01964221E-13 2 - 0.01313080E+06 0.03473875E+02 0.03178756E+02 0.03144181E-01-0.01989189E-04 3 --0.04871910E-08 0.06208255E-11 0.01337870E+06 0.08520506E+02 4 -BEBR2 81392BE 1BR 2 G 0300.00 5000.00 1000.00 1 - 0.06814040E+02 0.07848450E-02-0.03497501E-05 0.06885841E-09-0.04984129E-13 2 --0.02974764E+06-0.06362110E+02 0.05216331E+02 0.05128972E-01-0.03678726E-04 3 - 0.08525872E-09 0.05611721E-11-0.02932967E+06 0.01847829E+02 4 -BEBR2(S) 81392BE 1BR 2 S 0300.00 1500.00 1000.00 1 - 0.07680161E+02 0.03193456E-01-0.02439097E-05-0.09487536E-08 0.03902210E-11 2 --0.04528092E+06-0.03282152E+03 0.05659917E+02 0.08805599E-01-0.02790316E-04 3 --0.04611400E-07 0.03007373E-10-0.04482571E+06-0.02263852E+03 4 -BECL 81392BE 1CL 1 G 0300.00 5000.00 1000.00 1 - 0.04072243E+02 0.05328307E-02-0.02146892E-05 0.04097687E-09-0.02774848E-13 2 - 0.05990792E+05 0.02639872E+02 0.03006275E+02 0.03385550E-01-0.02274674E-04 3 --0.01333438E-08 0.04447782E-11 0.06271131E+05 0.08126810E+02 4 -BECL2 81392BE 1CL 2 G 0300.00 5000.00 1000.00 1 - 0.06656109E+02 0.09583935E-02-0.04248637E-05 0.08333911E-09-0.06016211E-13 2 --0.04547842E+06-0.08159565E+02 0.04835084E+02 0.05899051E-01-0.04307799E-04 3 - 0.03113267E-08 0.05292957E-11-0.04499748E+06 0.01210616E+02 4 -BECL2(A) 81392BE 1CL 2 S 0300.00 1500.00 1000.00 1 - 0.08380054E+02 0.02572312E-01-0.07554892E-05-0.02368242E-08 0.01042547E-11 2 --0.06177281E+06-0.03886076E+03 0.08074927E+01 0.03830225E+00-0.06255340E-03 3 - 0.04645940E-06-0.01295143E-09-0.06052883E+06-0.03683825E+02 4 -BECL2(B) 81392BE 1CL 2 S 0300.00 1500.00 1000.00 1 - 0.07791771E+02 0.02945389E-01-0.04237093E-05-0.05339604E-08 0.01505044E-11 2 --0.06231958E+06-0.03656698E+03 0.03004424E+02 0.02353211E+00-0.03553037E-03 3 - 0.02706855E-06-0.08144728E-10-0.06136495E+06-0.01365758E+03 4 -BECLF 81392BE 1CL 1F 1 G 0300.00 5000.00 1000.00 1 - 0.06393787E+02 0.01234948E-01-0.05412476E-05 0.01053150E-08-0.07557553E-13 2 --0.07104831E+06-0.07478512E+02 0.04405415E+02 0.06642228E-01-0.05154354E-04 3 - 0.01063175E-07 0.02287810E-11-0.07051262E+06 0.02777586E+02 4 -BEF 81392BE 1F 1 G 0300.00 5000.00 1000.00 1 - 0.03741370E+02 0.08524818E-02-0.03436428E-05 0.06466099E-09-0.04475089E-13 2 --0.02167667E+06 0.02968223E+02 0.02905108E+02 0.02952099E-01-0.02747617E-04 3 - 0.01918800E-07-0.07179964E-11-0.02140972E+06 0.07407617E+02 4 -BEF2 81392BE 1F 2 G 0300.00 5000.00 1000.00 1 - 0.06008875E+02 0.01636431E-01-0.07094651E-05 0.01370220E-08-0.09780462E-13 2 --0.09777056E+06-0.07723693E+02 0.03801759E+02 0.07737988E-01-0.06427724E-04 3 - 0.02097328E-07-0.01462695E-11-0.09717092E+06 0.03660784E+02 4 -BEF2(L) 81392BE 1F 2 L 0300.00 2000.00 1000.00 1 - 0.05976585E+02 0.04777009E-01-0.05064131E-05 0.05012404E-09 0.08570416E-13 2 --0.01251277E+07-0.02873833E+03-0.05587355E+01 0.03423905E+00-0.05210078E-03 3 - 0.04099400E-06-0.01226767E-09-0.01239060E+07 0.02162308E+02 4 -BEH 81392BE 1H 1 G 0300.00 5000.00 1000.00 1 - 0.03103757E+02 0.01443026E-01-0.05486383E-05 0.09992518E-09-0.06823073E-13 2 - 0.03762032E+06 0.03113887E+02 0.03220220E+02 0.01660638E-01-0.03759811E-04 3 - 0.05403578E-07-0.02433378E-10 0.03762484E+06 0.02536116E+02 4 -BEH+ 81392BE 1H 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02935026E+02 0.01642881E-01-0.06606950E-05 0.01253854E-08-0.08322438E-13 2 - 0.01381605E+07 0.03342443E+02 0.03203174E+02 0.01918095E-01-0.04743515E-04 3 - 0.06392785E-07-0.02736265E-10 0.01380944E+07 0.01849186E+02 4 -BEH2 81392BE 1H 2 G 0300.00 5000.00 1000.00 1 - 0.03274395E+02 0.04312822E-01-0.01774785E-04 0.03298131E-08-0.02286391E-12 2 - 0.01367913E+06 0.03758700E+01 0.01761472E+02 0.08827701E-01-0.01241923E-03 3 - 0.01412574E-06-0.06176309E-10 0.01426447E+06 0.08573833E+02 4 -BEH2O2 81392BE 1H 2O 2 G 0300.00 5000.00 1000.00 1 - 0.07694718E+02 0.04893975E-01-0.01780895E-04 0.03055611E-08-0.02009121E-12 2 --0.08403520E+06-0.01751820E+03 0.03118833E+02 0.01997183E+00-0.01673101E-03 3 - 0.03275766E-07 0.01457848E-10-0.08305301E+06 0.05128545E+02 4 -BEH2O2(A) 81392BE 1H 2O 2 S 0300.00 1000.00 1000.00 1 - 0.01357669E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01138925E+07-0.07369071E+03-0.07121292E+02 0.08378375E+00-0.01435144E-02 3 - 0.01164084E-05-0.03597983E-09-0.01091544E+07 0.02745148E+03 4 -BEH2O2(B) 81392BE 1H 2O 2 S 0300.00 1000.00 1000.00 1 - 0.01357669E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01142447E+07-0.07409333E+03-0.07121292E+02 0.08378375E+00-0.01435144E-02 3 - 0.01164084E-05-0.03597983E-09-0.01095066E+07 0.02704887E+03 4 -BEI 81392BE 1I 1 G 0300.00 5000.00 1000.00 1 - 0.04226574E+02 0.03948427E-02-0.01549696E-05 0.03023851E-09-0.01932301E-13 2 - 0.01912832E+06 0.04229493E+02 0.03358791E+02 0.02864276E-01-0.01889889E-04 3 --0.04370942E-08 0.05986692E-11 0.01933641E+06 0.08627578E+02 4 -BEI2 81392BE 1I 2 G 0300.00 5000.00 1000.00 1 - 0.06974217E+02 0.06094573E-02-0.02739783E-05 0.05428767E-09-0.03948833E-13 2 --0.09890086E+05-0.05063732E+02 0.05564008E+02 0.04472664E-01-0.03090745E-04 3 --0.02609722E-08 0.06750777E-11-0.09529549E+05 0.02158152E+02 4 -BEI2(S) 81392BE 1I 2 S 0300.00 1500.00 1000.00 1 - 0.08868316E+02 0.02591978E-01-0.07796846E-05-0.02236952E-08 0.01016032E-11 2 --0.02556556E+06-0.03709859E+03 0.01301872E+02 0.03830115E+00-0.06255080E-03 3 - 0.04645675E-06-0.01295046E-09-0.02432303E+06-0.01952190E+02 4 -BEN 81392BE 1N 1 G 0300.00 5000.00 1000.00 1 - 0.03799137E+02 0.08135072E-02-0.03271826E-05 0.06267597E-09-0.04443547E-13 2 - 0.05006582E+06 0.03013958E+02 0.02880282E+02 0.03157848E-01-0.02749300E-04 3 - 0.01549304E-07-0.04944407E-11 0.05034622E+06 0.07854857E+02 4 -BEO(A) 81392BE 1O 1 S 0300.00 3500.00 1000.00 1 - 0.04606101E+02 0.01465013E-01-0.09316989E-06-0.08839902E-09 0.01840163E-12 2 --0.07492927E+06-0.02579358E+03-0.01187545E+01 0.01231168E+00-0.02298405E-04 3 --0.09318502E-07 0.05331928E-10-0.07364786E+06-0.01151163E+02 4 -BEO(B) 81392BE 1O 1 S 0300.00 3500.00 1000.00 1 - 0.04606101E+02 0.01465013E-01-0.09316989E-06-0.08839902E-09 0.01840163E-12 2 --0.07412403E+06-0.02545418E+03-0.01187545E+01 0.01231168E+00-0.02298405E-04 3 --0.09318502E-07 0.05331928E-10-0.07284262E+06-0.08117651E+01 4 -BEOH 81392BE 1H 1O 1 G 0300.00 5000.00 1000.00 1 - 0.04580703E+02 0.02444079E-01-0.08794693E-05 0.01484750E-08-0.09530468E-13 2 --0.01534682E+06-0.01819725E+02 0.02577868E+02 0.08977628E-01-0.07867956E-04 3 - 0.02536139E-07 0.06057864E-12-0.01489220E+06 0.08162645E+02 4 -BES(S) 81392BE 1S 1 S 0300.00 3000.00 1000.00 1 - 0.04944107E+02 0.03098929E-01-0.01308985E-04 0.02564670E-08-0.01377673E-12 2 --0.03004408E+06-0.02521191E+03-0.03045166E+02 0.03934537E+00-0.06572406E-03 3 - 0.05230436E-06-0.01590377E-09-0.02854032E+06 0.01256033E+03 4 -BESO4(A) 81392BE 1O 4S 1 S 0300.00 2300.00 1000.00 1 - 0.02081235E+01 0.03035540E+00-0.07769396E-04-0.02942517E-07 0.01112249E-10 2 --0.01455278E+07 0.02609183E+01-0.08960041E+02 0.01179726E+01-0.02438390E-02 3 - 0.02430177E-05-0.08722741E-09-0.01453005E+07 0.03410812E+03 4 -BESO4(B) 81392BE 1O 4S 1 S 0300.00 2300.00 1000.00 1 - 0.02081235E+01 0.03035540E+00-0.07769396E-04-0.02942517E-07 0.01112249E-10 2 --0.01453939E+07 0.04157230E+01-0.08960041E+02 0.01179726E+01-0.02438390E-02 3 - 0.02430177E-05-0.08722741E-09-0.01451667E+07 0.03426292E+03 4 -BESO4(GAM) 81392BE 1O 4S 1 S 0300.00 2300.00 1000.00 1 - 0.02081235E+01 0.03035540E+00-0.07769396E-04-0.02942517E-07 0.01112249E-10 2 --0.01430422E+07 0.03005051E+02-0.08960041E+02 0.01179726E+01-0.02438390E-02 3 - 0.02430177E-05-0.08722741E-09-0.01428148E+07 0.03685225E+03 4 -C 121086C 1 G 0300.00 5000.00 1000.00 1 - 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 - 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 - 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 -C(S) 121286C 1 S 0300.00 5000.00 1000.00 1 - 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0.01687401E+03 0.01341876E-01-0.04555006E-05 0.07178333E-09-0.04348641E-13 2 --0.03442278E+06-0.05295025E+03 0.06334167E+02 0.03461171E+00-0.04173791E-03 3 - 0.02324686E-06-0.04882451E-10-0.03152121E+06 0.07697654E+01 4 -CCL3CH2 53090C 2H 2CL 3 G 0300.00 5000.00 1500.00 1 - 0.01468243E+03 0.02202649E-01-0.03960690E-05 0.02319280E-10 0.03655521E-13 2 - 0.03875531E+05-0.04495230E+03 0.05008132E+02 0.03031103E+00-0.03453620E-03 3 - 0.01951049E-06-0.04245840E-10 0.06936588E+05 0.05474640E+02 4 -CCL3CHCL 53090C 2H 1CL 4 G 0300.00 5000.00 1500.00 1 - 0.01610198E+03 0.01597223E-01-0.04069892E-05 0.04158083E-09-0.01105635E-13 2 --0.02318814E+04-0.04936573E+03 0.05761929E+02 0.03433482E+00-0.04163980E-03 3 - 0.02362341E-06-0.05054182E-10 0.02663920E+05 0.03399588E+02 4 -CCL3CHO 53090C 2H 1O 1CL 3G 0300.00 5000.00 1500.00 1 - 0.01532135E+03 0.01914228E-01-0.03622777E-05 0.05526564E-10 0.03016202E-13 2 --0.02886499E+06-0.04774516E+03 0.05016867E+02 0.02961902E+00-0.03140321E-03 3 - 0.01666643E-06-0.03481662E-10-0.02544921E+06 0.06644422E+02 4 -CCL3OO 53090C 1O 2CL 3 G 0300.00 5000.00 1500.00 1 - 0.01473249E+03 0.08345102E-02-0.03627944E-05 0.07101159E-09-0.05165897E-13 2 --0.05526644E+05-0.04381961E+03 0.04317420E+02 0.03486414E+00-0.04287094E-03 3 - 0.02371950E-06-0.04903871E-10-0.02855912E+05 0.08720693E+02 4 -CCL4 40992C 1CL 4 G 0300.00 4000.00 1500.00 1 - 0.01222570E+03 0.07440275E-02-0.03141658E-05 0.06499383E-09-0.05330319E-13 2 --0.01439931E+06-0.03133566E+03 0.05107111E+02 0.02402469E+00-0.02980593E-03 3 - 0.01678331E-06-0.03535253E-10-0.01253198E+06 0.04640845E+02 4 -CCLH2OO 53090C 1H 2O 2CL 1G 0300.00 5000.00 1500.00 1 - 0.01131351E+03 0.02330645E-01-0.03546376E-05-0.02064087E-09 0.06154082E-13 2 --0.04225590E+05-0.03183829E+03 0.01583541E+02 0.02745395E+00-0.02803155E-03 3 - 0.01491598E-06-0.03172720E-10-0.08340802E+04 0.01999023E+03 4 -CH 121286C 1H 1 G 0300.00 5000.00 1000.00 1 - 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 - 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 - 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 -CH+ 121286C 1H 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02753358E+02 0.01552900E-01-0.05368453E-05 0.08921772E-09-0.05416801E-13 2 - 0.01948467E+07 0.04654892E+02 0.03327207E+02 0.01347051E-01-0.03895861E-04 3 - 0.05129390E-07-0.02054576E-10 0.01946452E+07 0.01408474E+02 4 -CH2 120186C 1H 2 G 0250.00 4000.00 1000.00 1 - 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 - 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 - 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 -CH2(S) 31287C 1H 2 G 0300.00 4000.00 1000.00 1 - 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 - 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 - 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 -CH2CCL 53090C 2H 2CL 1 G 0300.00 5000.00 1500.00 1 - 0.09117805E+02 0.02336015E-01-0.03466390E-05-0.03584809E-09 0.08154328E-13 2 - 0.02697366E+06-0.02251742E+03 0.01553177E+02 0.02243159E+00-0.02366950E-03 3 - 0.01323270E-06-0.02931823E-10 0.02962339E+06 0.01769303E+03 4 -CH2CCL2 53090C 2H 2CL 2 G 0300.00 5000.00 1500.00 1 - 0.01169451E+03 0.02435982E-01-0.03733045E-05-0.01419412E-09 0.05199337E-13 2 --0.04601975E+05-0.03547415E+03 0.01527166E+02 0.02983780E+00-0.03171097E-03 3 - 0.01728380E-06-0.03709638E-10-0.01173986E+05 0.01827540E+03 4 -CH2CCLOH 53090C 2H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01267601E+03 0.03201392E-01-0.04788878E-05-0.02136104E-09 0.07030796E-13 2 --0.02402379E+06-0.04128498E+03 0.06647840E+01 0.03723168E+00-0.04115206E-03 3 - 0.02307135E-06-0.05021609E-10-0.02012318E+06 0.02165270E+03 4 -CH2CHCCH 82489C 4H 4 G 0300.00 4000.00 1000.00 1 - 0.01069777E+03 0.06982014E-01-0.06567747E-05-0.03884517E-08 0.07200946E-12 2 - 0.03034803E+06-0.03128430E+03 0.03233893E+02 0.01865634E+00 0.01270320E-04 3 --0.09410096E-07 0.02956111E-10 0.03301097E+06 0.09922676E+02 4 -CH2CHCCH2 82489C 4H 5 G 0300.00 4000.00 1000.00 1 - 0.01199776E+03 0.07990580E-01-0.08098173E-05-0.04568733E-08 0.08636910E-12 2 - 0.03228493E+06-0.03528495E+03 0.03879443E+02 0.01997664E+00 0.01872777E-04 3 --0.09306953E-07 0.02386116E-10 0.03526859E+06 0.09842152E+02 4 -CH2CHCH2 82489C 3H 5 G 0300.00 4000.00 1000.00 1 - 0.09651539E+02 0.08075596E-01-0.07965424E-05-0.04650696E-08 0.08603280E-12 2 - 0.01530096E+06-0.02686774E+03 0.02276486E+02 0.01985564E+00 0.01123842E-04 3 --0.01014576E-06 0.03441342E-10 0.01789497E+06 0.01372515E+03 4 -CH2CHCHCH 82489C 4H 5 G 0300.00 4000.00 1000.00 1 - 0.01286597E+03 0.07943369E-01-0.08626466E-05-0.04655635E-08 0.08951131E-12 2 - 0.03783552E+06-0.04182502E+03 0.02995240E+02 0.02288456E+00 0.01975471E-04 3 --0.01148245E-06 0.03197824E-10 0.04142218E+06 0.01289454E+03 4 -CH2CHCHCH2 120189C 4H 6 G 0300.00 4000.00 1000.00 1 - 0.01254437E+03 0.09596525E-01-0.09187012E-05-0.05429640E-08 0.01005364E-11 2 - 0.08597330E+05-0.04217451E+03 0.01931624E+02 0.02479030E+00 0.03018071E-04 3 --0.01154686E-06 0.02586623E-10 0.01255468E+06 0.01701999E+03 4 -CH2CHCL 53090C 2H 3CL 1 G 0300.00 5000.00 1500.00 1 - 0.01029820E+03 0.03042926E-01-0.03881390E-05-0.04925565E-09 0.01005072E-12 2 --0.02492899E+05-0.03108614E+03 0.01118026E+01 0.02796358E+00-0.02726559E-03 3 - 0.01463257E-06-0.03204075E-10 0.01287844E+05 0.02381617E+03 4 -CH2CL 53090C 1H 2CL 1 G 0300.00 5000.00 1500.00 1 - 0.06822515E+02 0.01659744E-01-0.02075515E-05-0.02793518E-09 0.05509087E-13 2 - 0.01080454E+06-0.01090504E+03 0.02419924E+02 0.01303317E+00-0.01356559E-03 3 - 0.07836108E-07-0.01800535E-10 0.01243112E+06 0.01269845E+03 4 -CH2CL2 112989C 1H 2CL 2 G 0300.00 5000.00 1000.00 1 - 0.05917327E+02 0.06762395E-01-0.02676163E-04 0.04856687E-08-0.03316974E-12 2 --0.01385926E+06-0.03877739E+02 0.01423284E+02 0.02116658E+00-0.02178088E-03 3 - 0.01345873E-06-0.03811649E-10-0.01268664E+06 0.01893445E+03 4 -CH2CLCCL2 53090C 2H 2CL 3 G 0300.00 5000.00 1500.00 1 - 0.01438156E+03 0.02379635E-01-0.04167426E-05-0.02445116E-10 0.04499574E-13 2 --0.02746720E+05-0.04351762E+03 0.03351194E+02 0.03297633E+00-0.03604139E-03 3 - 0.01977453E-06-0.04233823E-10 0.08620011E+04 0.01444760E+03 4 -CH2CLCCLO 53090C 2H 2O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01392027E+03 0.02589602E-01-0.04141892E-05-0.01643169E-09 0.06237174E-13 2 --0.03517257E+06-0.04389503E+03 0.02705995E+02 0.03210128E+00-0.03357727E-03 3 - 0.01814310E-06-0.03890009E-10-0.03130905E+06 0.01566013E+03 4 -CH2CLCH2 53090C 2H 4CL 1 G 0300.00 5000.00 1500.00 1 - 0.01167011E+03 0.03554722E-01-0.04124241E-05-0.07276110E-09 0.01316756E-12 2 - 0.06201629E+05-0.03604549E+03 0.01635864E+02 0.02680201E+00-0.02491421E-03 3 - 0.01349235E-06-0.03046571E-10 0.01014294E+06 0.01864248E+03 4 -CH2CLCH2CL 53090C 2H 4CL 2 G 0300.00 5000.00 1500.00 1 - 0.01443143E+03 0.03836770E-01-0.05299122E-05-0.05165412E-09 0.01177636E-12 2 --0.02296285E+06-0.05130124E+03-0.02436500E+01 0.04032574E+00-0.03956993E-03 3 - 0.02074245E-06-0.04412604E-10-0.01767830E+06 0.02741366E+03 4 -CH2CLCHCL 53090C 2H 3CL 2 G 0300.00 5000.00 1500.00 1 - 0.01295593E+03 0.03001689E-01-0.04165162E-05-0.03909055E-09 0.09041090E-13 2 - 0.09932077E+04-0.03925387E+03 0.02276185E+02 0.03011401E+00-0.03047664E-03 3 - 0.01654880E-06-0.03613198E-10 0.04836340E+05 0.01792166E+03 4 -CH2CLCHCL2 53090C 2H 3CL 3 G 0300.00 5000.00 1500.00 1 - 0.01618739E+03 0.03047681E-01-0.05011496E-05-0.01596701E-09 0.07107547E-13 2 --0.02474417E+06-0.05695454E+03 0.01239011E+02 0.04148444E+00-0.04188654E-03 3 - 0.02163214E-06-0.04467364E-10-0.01960717E+06 0.02257856E+03 4 -CH2CLCHO 53090C 2H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01227955E+03 0.03320979E-01-0.04106710E-05-0.06199826E-09 0.01190594E-12 2 --0.02678416E+06-0.03762356E+03 0.06553003E+01 0.02959046E+00-0.02635056E-03 3 - 0.01327545E-06-0.02838288E-10-0.02227005E+06 0.02576797E+03 4 -CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.06038817E+02 0.05804840E-01-0.01920954E-04 0.02794485E-08-0.01458868E-12 2 --0.08583402E+05-0.07657581E+02 0.02974971E+02 0.01211871E+00-0.02345046E-04 3 --0.06466685E-07 0.03905649E-10-0.07632637E+05 0.08673553E+02 4 -CH2F2 82489C 1H 2F 2 G 0300.00 5000.00 1000.00 1 - 0.04730052E+02 0.07997300E-01-0.03186045E-04 0.05801160E-08-0.03967925E-12 2 --0.05637288E+06-0.04954843E+01 0.03669434E+01 0.02168917E+00-0.02441913E-03 3 - 0.01942310E-06-0.06978343E-10-0.05510103E+06 0.02202215E+03 4 -CH2HCO 110393O 1H 3C 2 G 0300.00 5000.00 1000.00 1 - 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 - 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.01073857E+00 0.01891492E-04 3 --0.07158583E-07 0.02867385E-10 0.01521477E+05 0.09558290E+02 4 -CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.02995606E+02 0.06681321E-01-0.02628955E-04 0.04737153E-08-0.03212517E-12 2 --0.01532037E+06 0.06912572E+02 0.01652731E+02 0.01263144E+00-0.01888168E-03 3 - 0.02050031E-06-0.08413237E-10-0.01486540E+06 0.01378482E+03 4 -CH2OH 120186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 - 0.06327520E+02 0.03608271E-01-0.03201547E-05-0.01938750E-08 0.03509705E-12 2 --0.04474509E+05-0.08329366E+02 0.02862628E+02 0.01001527E+00-0.05285436E-05 3 --0.05138540E-07 0.02246041E-10-0.03349679E+05 0.01039794E+03 4 -CH2OHCCL2 53090C 2H 3O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01602181E+03 0.02846352E-01-0.04974218E-05-0.02167450E-10 0.05246046E-13 2 --0.01829579E+06-0.05402134E+03 0.01922940E+02 0.04158207E+00-0.04427505E-03 3 - 0.02343015E-06-0.04851868E-10-0.01375512E+06 0.02001902E+03 4 -CH2OHCHCL 53090C 2H 4O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01446298E+03 0.03569514E-01-0.05419118E-05-0.02862176E-09 0.08920560E-13 2 --0.01475559E+06-0.04942815E+03 0.03505696E+01 0.04212749E+00-0.04493839E-03 3 - 0.02448187E-06-0.05236589E-10-0.01007314E+06 0.02495261E+03 4 -CH2SICL 40992H 2C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.09915966E+02 0.01896319E-01-0.03304238E-05-0.03882353E-09 0.01089169E-12 2 - 0.01906587E+06-0.02389137E+03 0.03514077E+02 0.01959495E+00-0.02147274E-03 3 - 0.01214017E-06-0.02691323E-10 0.02123280E+06 0.09882836E+02 4 -CH2SICL3 40992H 2C 1SI 1CL 3G 0300.00 4000.00 1500.00 1 - 0.01476240E+03 0.02289499E-01-0.04148337E-05-0.01526182E-09 0.07724698E-13 2 --0.04947703E+06-0.04020475E+03 0.06718170E+02 0.02712662E+00-0.03168529E-03 3 - 0.01809641E-06-0.03938906E-10-0.04710183E+06 0.01167360E+02 4 -CH2SIH2CL 40992H 4C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01260561E+03 0.03468476E-01-0.04606434E-05-0.09748147E-09 0.02077681E-12 2 --0.05748538E+05-0.03743183E+03 0.02426229E+02 0.03028056E+00-0.03039200E-03 3 - 0.01612599E-06-0.03425629E-10-0.02268891E+05 0.01657736E+03 4 -CH2SIHCL2 40992H 3C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01365092E+03 0.02909029E-01-0.04521180E-05-0.05274788E-09 0.01389320E-12 2 --0.02781262E+06-0.03810353E+03 0.04180967E+02 0.03005761E+00-0.03288772E-03 3 - 0.01822025E-06-0.03925700E-10-0.02480330E+06 0.01134845E+03 4 -CH3 121286C 1H 3 G 0300.00 5000.00 1000.00 1 - 0.02844052E+02 0.06137974E-01-0.02230345E-04 0.03785161E-08-0.02452159E-12 2 - 0.01643781E+06 0.05452697E+02 0.02430443E+02 0.01112410E+00-0.01680220E-03 3 - 0.01621829E-06-0.05864953E-10 0.01642378E+06 0.06789794E+02 4 -CH3C(O)CL 53090C 2H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01240568E+03 0.03210496E-01-0.03737157E-05-0.06739592E-09 0.01219122E-12 2 --0.03432420E+06-0.03909195E+03 0.02275117E+02 0.02518533E+00-0.02152420E-03 3 - 0.01084005E-06-0.02369191E-10-0.03024376E+06 0.01657016E+03 4 -CH3CC 82489C 3H 3 G 0300.00 4000.00 1000.00 1 - 0.07640221E+02 0.05233556E-01-0.05053635E-05-0.02919772E-08 0.05445700E-12 2 - 0.05909763E+06-0.01629573E+03 0.03798751E+02 0.08749062E-01 0.02523014E-04 3 --0.01529373E-07-0.01410562E-10 0.06077425E+06 0.05989223E+02 4 -CH3CCCH2 82489C 4H 5 G 0300.00 4000.00 1000.00 1 - 0.01156506E+03 0.08030297E-01-0.07649450E-05-0.04476534E-08 0.08313260E-12 2 - 0.03256813E+06-0.03014066E+03 0.05068450E+02 0.01571747E+00 0.02968975E-04 3 --0.04990587E-07-0.02984224E-11 0.03518855E+06 0.06791893E+02 4 -CH3CCCH3 120189C 4H 6 G 0300.00 4000.00 1000.00 1 - 0.01133658E+03 0.01005764E+00-0.09511323E-05-0.05660497E-08 0.01049451E-11 2 - 0.01547659E+06-0.03350867E+03 0.04077105E+02 0.01703159E+00 0.04707490E-04 3 --0.03767240E-07-0.02066963E-10 0.01859757E+06 0.08444801E+02 4 -CH3CCH2 82489C 3H 5 G 0300.00 4000.00 1000.00 1 - 0.09101018E+02 0.07964168E-01-0.07884945E-05-0.04562036E-08 0.08529212E-12 2 - 0.02670680E+06-0.02150559E+03 0.03385811E+02 0.01404534E+00 0.03204127E-04 3 --0.03824120E-07-0.09053742E-11 0.02909066E+06 0.01126649E+03 4 -CH3CCL 53090C 2H 3CL 1 G 0300.00 5000.00 1500.00 1 - 0.01023962E+03 0.02767116E-01-0.03228853E-05-0.05752548E-09 0.01043430E-12 2 - 0.02633607E+06-0.02806184E+03 0.01687397E+02 0.02164347E+00-0.01891466E-03 3 - 0.09699015E-07-0.02134580E-10 0.02975387E+06 0.01882236E+03 4 -CH3CCL2 53090C 2H 3CL 2 G 0300.00 5000.00 1500.00 1 - 0.01300035E+03 0.02940485E-01-0.03746456E-05-0.05040644E-09 0.01006332E-12 2 --0.04228816E+04-0.03979863E+03 0.03213473E+02 0.02587378E+00-0.02419993E-03 3 - 0.01273817E-06-0.02788481E-10 0.03325663E+05 0.01333320E+03 4 -CH3CCL3 53090C 2H 3CL 3 G 0300.00 5000.00 1500.00 1 - 0.01637160E+03 0.02935021E-01-0.04836108E-05-0.01454723E-09 0.06731691E-13 2 --0.02378095E+06-0.05941864E+03 0.02484363E+02 0.03909474E+00-0.04013637E-03 3 - 0.02110179E-06-0.04418213E-10-0.01902540E+06 0.01435603E+03 4 -CH3CCLO 53090C 2H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01240595E+03 0.03210266E-01-0.03736397E-05-0.06740236E-09 0.01219081E-12 2 --0.03432283E+06-0.03909605E+03 0.02277402E+02 0.02517912E+00-0.02151632E-03 3 - 0.01083524E-06-0.02368079E-10-0.03024308E+06 0.01655556E+03 4 -CH3CH2CCH 120189C 4H 6 G 0300.00 4000.00 1000.00 1 - 0.01200695E+03 0.09576069E-01-0.08995018E-05-0.05369808E-08 0.09934174E-12 2 - 0.01729420E+06-0.03802692E+03 0.03726043E+02 0.02053493E+00 0.03021439E-04 3 --0.08131813E-07 0.01095280E-10 0.02048821E+06 0.08538826E+02 4 -CH3CH2CH2C 62090C 4H 10 G 0300.00 4000.00 1500.00 1 - 0.02032597E+03 0.01025189E+00-0.09348665E-05-0.04706743E-08 0.08327283E-12 2 --0.02590868E+06-0.08998431E+03-0.02544545E+02 0.05770712E+00-0.04104933E-03 3 - 0.01684742E-06-0.03176653E-10-0.01682847E+06 0.03586176E+03 4 -CH3CH2CL 53090C 2H 5CL 1 G 0300.00 5000.00 1500.00 1 - 0.01301118E+03 0.04448941E-01-0.05200473E-05-0.09119710E-09 0.01658842E-12 2 --0.02013503E+06-0.04677847E+03-0.06981899E+01 0.03567705E+00-0.03230260E-03 3 - 0.01689622E-06-0.03727523E-10-0.01476054E+06 0.02802219E+03 4 -CH3CH2O 103190C 2H 5O 1 G 0300.00 4000.00 1500.00 1 - 0.01187115E+03 0.05390415E-01-0.04990159E-05-0.02399585E-08 0.04255456E-12 2 --0.05950457E+05-0.03996585E+03 0.06904570E+01 0.02951398E+00-0.02245116E-03 3 - 0.01011600E-06-0.02044101E-10-0.01559918E+05 0.02130230E+03 4 -CH3CHCH 82489C 3H 5 G 0300.00 4000.00 1000.00 1 - 0.09209764E+02 0.07871413E-01-0.07724523E-05-0.04497357E-08 0.08377272E-12 2 - 0.02853967E+06-0.02232370E+03 0.03161863E+02 0.01518100E+00 0.02722659E-04 3 --0.05177112E-07 0.05435286E-12 0.03095548E+06 0.01197973E+03 4 -CH3CHCL 53090C 2H 4CL 1 G 0300.00 5000.00 1500.00 1 - 0.01166291E+03 0.03539284E-01-0.03858423E-05-0.08186871E-09 0.01407549E-12 2 - 0.03696642E+05-0.03616108E+03 0.01903574E+02 0.02438193E+00-0.02062779E-03 3 - 0.01068382E-06-0.02414461E-10 0.07722870E+05 0.01768152E+03 4 -CH3CHCL2 53090C 2H 4CL 2 G 0300.00 5000.00 1500.00 1 - 0.01454311E+03 0.03772378E-01-0.05189301E-05-0.05141063E-09 0.01163076E-12 2 --0.02277045E+06-0.05147426E+03 0.04510764E+01 0.03884901E+00-0.03832912E-03 3 - 0.02029502E-06-0.04357591E-10-0.01767234E+06 0.02414546E+03 4 -CH3CHOH 103190C 2H 5O 1 G 0300.00 4000.00 1500.00 1 - 0.01161148E+03 0.05173117E-01-0.04856685E-05-0.02202895E-08 0.03913721E-12 2 --0.01248811E+06-0.03688213E+03 0.01415940E+02 0.02870648E+00-0.02373820E-03 3 - 0.01148886E-06-0.02391420E-10-0.08638718E+05 0.01844256E+03 4 -CH3CL 112989C 1H 3CL 1 G 0300.00 5000.00 1000.00 1 - 0.03633876E+02 0.08664625E-01-0.03343871E-04 0.05950130E-08-0.04001401E-12 2 --0.01177659E+06 0.04430651E+02 0.04621901E+01 0.02068247E+00-0.02553133E-03 3 - 0.02160311E-06-0.07706816E-10-0.01093667E+06 0.02032977E+03 4 -CH3CO 120186C 2H 3O 1 G 0300.00 5000.00 1000.00 1 - 0.05612279E+02 0.08449886E-01-0.02854147E-04 0.04238376E-08-0.02268404E-12 2 --0.05187863E+05-0.03274949E+02 0.03125278E+02 0.09778220E-01 0.04521448E-04 3 --0.09009462E-07 0.03193718E-10-0.04108508E+05 0.01122885E+03 4 -CH3F 82489C 1H 3F 1 G 0300.00 5000.00 1000.00 1 - 0.03014978E+02 0.09314397E-01-0.03611697E-04 0.06443728E-08-0.04339594E-12 2 --0.02977838E+06 0.06323815E+02 0.02600911E+01 0.02000788E+00-0.02662585E-03 3 - 0.02561177E-06-0.09935237E-10-0.02896233E+06 0.02031799E+03 4 -CH3HCO 120186C 2O 1H 4 G 0300.00 5000.00 1000.00 1 - 0.05868650E+02 0.01079424E+00-0.03645530E-04 0.05412912E-08-0.02896844E-12 2 --0.02264569E+06-0.06012946E+02 0.02505695E+02 0.01336991E+00 0.04671953E-04 3 --0.01128140E-06 0.04263566E-10-0.02124589E+06 0.01335089E+03 4 -CH3NO 103190C 1H 3N 1O 1G 0300.00 4000.00 1500.00 1 - 0.08820547E+02 0.03706233E-01-0.02894741E-05-0.01897910E-08 0.03237544E-12 2 - 0.05362862E+05-0.02213220E+03 0.02109955E+02 0.01517822E+00-0.07071789E-04 3 - 0.01510611E-07-0.01604204E-11 0.08293612E+05 0.01569702E+03 4 -CH3NO2 103190C 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 - 0.01090158E+03 0.04326381E-01-0.04203548E-05-0.01893071E-08 0.03417444E-12 2 --0.01370862E+06-0.03073183E+03 0.03224717E+01 0.02665147E+00-0.01930574E-03 3 - 0.07762620E-07-0.01398746E-10-0.09597527E+05 0.02726156E+03 4 -CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 - 0.03770800E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 - 0.01278325E+04 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 --0.07377636E-07 0.02075611E-10 0.09786011E+04 0.01315218E+03 4 -CH3OCH3 103190C 2H 6O 1 G 0300.00 4000.00 1500.00 1 - 0.01228100E+03 0.06711031E-01-0.04726871E-05-0.03636409E-08 0.06084545E-12 2 --0.02839743E+06-0.04434692E+03 0.01245246E+02 0.02381198E+00-0.08266949E-04 3 - 0.03068452E-08 0.01909248E-11-0.02335996E+06 0.01855817E+03 4 -CH3OCL 53090C 1H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01022518E+03 0.02780047E-01-0.03331582E-05-0.05437858E-09 0.01012799E-12 2 --0.01172886E+06-0.02912014E+03 0.01575392E+02 0.02255642E+00-0.02052644E-03 3 - 0.01075312E-06-0.02371140E-10-0.08346834E+05 0.01804593E+03 4 -CH3OH 121686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 - 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 --0.02615791E+06 0.02378196E+02 0.02660115E+02 0.07341508E-01 0.07170051E-04 3 --0.08793194E-07 0.02390570E-10-0.02535348E+06 0.01123263E+03 4 -CH3ONO 103190C 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 - 0.01136129E+03 0.04159349E-01-0.04145670E-05-0.01695140E-08 0.03028732E-12 2 --0.01281482E+06-0.03545435E+03 0.01490345E+02 0.02645433E+00-0.02112332E-03 3 - 0.09414399E-07-0.01811205E-10-0.09125782E+05 0.01813766E+03 4 -CH3ONO2 103190C 1H 3N 1O 3G 0300.00 4000.00 1500.00 1 - 0.01436189E+03 0.04112243E-01-0.05113052E-05-0.01496436E-08 0.03012156E-12 2 --0.01972440E+06-0.05131842E+03 0.07803354E+01 0.03454204E+00-0.02822328E-03 3 - 0.01232324E-06-0.02302164E-10-0.01465346E+06 0.02245752E+03 4 -CH3SICL 10891C 1H 3CL 1SI 1G 0300.00 4000.00 1500.00 1 - 0.01001981E+03 0.03098227E-01-0.03223524E-05-0.01222654E-08 0.02254960E-12 2 --0.05427416E+05-0.02357211E+03 0.03485139E+02 0.01833182E+00-0.01573128E-03 3 - 0.07856310E-07-0.01670946E-10-0.02954042E+05 0.01186948E+03 4 -CH3SIH2SIH 10891C 2H 10SI 2 G 0300.00 4000.00 1500.00 1 - 0.02302241E+03 0.08819047E-01-0.08859755E-05-0.03700889E-08 0.06746256E-12 2 --0.01577058E+06-0.09458104E+03 0.02492915E+02 0.05396367E+00-0.04281663E-03 3 - 0.01967585E-06-0.03981630E-10-0.07813141E+05 0.01758364E+03 4 -CH3SIH2SIH2CH3 61991H 10C 2SI 2 G 0300.00 2500.00 1500.00 1 - 0.01948332E+03 0.01195163E+00-0.02653155E-05-0.01489522E-07 0.03049901E-11 2 --0.01405639E+06-0.07368209E+03 0.03129493E+02 0.05016930E+00-0.03522061E-03 3 - 0.01354295E-06-0.02274339E-10-0.08303932E+05 0.01426819E+03 4 -CH3SIHCL2 10891C 1CL 2H 4SI 1G 0300.00 4000.00 1500.00 1 - 0.01459367E+03 0.04005638E-01-0.04816391E-05-0.01336359E-08 0.02648177E-12 2 --0.05325682E+06-0.04689839E+03 0.04156949E+02 0.02994072E+00-0.02797859E-03 3 - 0.01431829E-06-0.03010165E-10-0.04952345E+06 0.09043929E+02 4 -CH4 121286C 1H 4 G 0300.00 5000.00 1000.00 1 - 0.01683479E+02 0.01023724E+00-0.03875129E-04 0.06785585E-08-0.04503423E-12 2 --0.01008079E+06 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 - 0.03049708E-06-0.01223931E-09-0.09825229E+05 0.01372219E+03 4 -CHCL 112989C 1H 1CL 1 G 0300.00 5000.00 1200.00 1 - 0.03216518E+02 0.05976969E-01-0.02918238E-04 0.05912801E-08-0.04297945E-12 2 - 0.03879839E+06 0.07793842E+02 0.02781263E+02 0.07805384E-01-0.01063711E-03 3 - 0.01065441E-06-0.03916797E-10 0.03916144E+06 0.01045515E+03 4 -CHCL2 40992H 1C 1CL 2 G 0300.00 4000.00 1500.00 1 - 0.06912875E+02 0.01251733E-01-0.01973086E-05-0.02153722E-09 0.05853635E-13 2 - 0.07229632E+05-0.07968135E+02 0.02809820E+02 0.01295936E+00-0.01392392E-03 3 - 0.07533319E-07-0.01588448E-10 0.08515305E+05 0.01343798E+03 4 -CHCL2CCL2 40992H 1C 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01530640E+03 0.02140772E-01-0.04619954E-05 0.08299157E-10 0.05236928E-13 2 --0.01524306E+05-0.04358303E+03 0.04207169E+02 0.03437580E+00-0.03802411E-03 3 - 0.02026572E-06-0.04164115E-10 0.01811422E+05 0.01398021E+03 4 -CHCL2CCLO 40992H 1C 2 O 1CL 3G 0300.00 4000.00 1500.00 1 - 0.01488775E+03 0.02323698E-01-0.04365744E-05-0.01680889E-09 0.08613253E-13 2 --0.03483792E+06-0.04504932E+03 0.04593886E+02 0.03118954E+00-0.03338775E-03 3 - 0.01763042E-06-0.03630728E-10-0.03160866E+06 0.08756166E+02 4 -CHCL2CH2 53090C 2H 3CL 2 G 0300.00 5000.00 1500.00 1 - 0.01306632E+03 0.02964322E-01-0.04303601E-05-0.03173131E-09 0.08244908E-13 2 - 0.04594697E+05-0.03814765E+03 0.02234889E+02 0.03152885E+00-0.03307990E-03 3 - 0.01825221E-06-0.03994163E-10 0.08375531E+05 0.01944506E+03 4 -CHCL2CHCL 53090C 2H 2CL 3 G 0300.00 5000.00 1500.00 1 - 0.01445051E+03 0.02336553E-01-0.04132107E-05-0.05243785E-11 0.04204775E-13 2 --0.05183250E+04-0.04362699E+03 0.03789098E+02 0.03243338E+00-0.03598339E-03 3 - 0.01993302E-06-0.04287482E-10 0.02920910E+05 0.01221991E+03 4 -CHCL2CHCL2 53090C 2H 2CL 4 G 0300.00 5000.00 1500.00 1 - 0.01745859E+03 0.02484178E-01-0.05127803E-05 0.02266909E-09 0.02371932E-13 2 --0.02510699E+06-0.06065213E+03 0.02711746E+02 0.04441279E+00-0.04905962E-03 3 - 0.02632472E-06-0.05466293E-10-0.02052421E+06 0.01624857E+03 4 -CHCL3 40992H 1C 1CL 3 G 0300.00 4000.00 1500.00 1 - 0.01034980E+03 0.01690302E-01-0.03209168E-05-0.09502160E-10 0.05845725E-13 2 --0.01567029E+06-0.02558805E+03 0.02905633E+02 0.02315061E+00-0.02534675E-03 3 - 0.01356724E-06-0.02810882E-10-0.01339798E+06 0.01310749E+03 4 -CHCLCCL 40992H 1C 2CL 2 G 0300.00 4000.00 1500.00 1 - 0.01027647E+03 0.01733039E-01-0.03161161E-05-0.08153494E-10 0.05443014E-13 2 - 0.02418877E+06-0.02436862E+03 0.02625129E+02 0.02366908E+00-0.02583240E-03 3 - 0.01383374E-06-0.02870111E-10 0.02654214E+06 0.01545629E+03 4 -CHCLCCLOH 53090C 2H 2O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01412206E+03 0.02583764E-01-0.04576900E-05 0.05215675E-10 0.03521300E-13 2 --0.02752482E+06-0.04544297E+03 0.02020547E+02 0.03810981E+00-0.04280147E-03 3 - 0.02343806E-06-0.04934735E-10-0.02385982E+06 0.01729375E+03 4 -CHCLCH 53090C 2H 2CL 1 G 0300.00 5000.00 1500.00 1 - 0.09924881E+02 0.01618108E-01-0.02995768E-05-0.09718417E-11 0.03296695E-13 2 - 0.02834312E+06-0.02704593E+03 0.01190122E+02 0.02432800E+00-0.02555965E-03 3 - 0.01375158E-06-0.02941848E-10 0.03138157E+06 0.01944186E+03 4 -CHCLCHCL 53090C 2H 2CL 2 G 0300.00 5000.00 1500.00 1 - 0.01163648E+03 0.02461981E-01-0.03900520E-05-0.01521677E-09 0.05853766E-13 2 --0.05593248E+05-0.03507354E+03 0.01054340E+02 0.03076645E+00-0.03252549E-03 3 - 0.01763454E-06-0.03774444E-10-0.02006846E+05 0.02094011E+03 4 -CHCLCHOH 53090C 2H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01285464E+03 0.03107712E-01-0.04837735E-05-0.02088657E-09 0.07393125E-13 2 --0.02505588E+06-0.04274804E+03-0.02073397E+01 0.03868022E+00-0.04104567E-03 3 - 0.02211252E-06-0.04680556E-10-0.02074261E+06 0.02608356E+03 4 -CHCLOH 53090C 1H 2O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.09427376E+02 0.01722643E-01-0.02912707E-05-0.03765845E-10 0.03354461E-13 2 --0.01224575E+06-0.02330123E+03 0.01319372E+02 0.02406119E+00-0.02560105E-03 3 - 0.01356738E-06-0.02812530E-10-0.09640457E+05 0.01925640E+03 4 -CHCLOHCH2 53090C 2H 4O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01438435E+03 0.03552541E-01-0.05033147E-05-0.04051247E-09 0.01001172E-12 2 --0.01383899E+06-0.04819745E+03 0.01473757E+02 0.03764188E+00-0.03898776E-03 3 - 0.02112109E-06-0.04543830E-10-0.09395106E+05 0.02033823E+03 4 -CHCLOHCHCL 53090C 2H 3O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01567240E+03 0.02970040E-01-0.04827588E-05-0.01366600E-09 0.06500296E-13 2 --0.01896002E+06-0.05132923E+03 0.02626025E+02 0.03856175E+00-0.04091474E-03 3 - 0.02190241E-06-0.04603080E-10-0.01468188E+06 0.01735864E+03 4 -CHF 82489C 1H 1F 1 G 0300.00 5000.00 1000.00 1 - 0.04242812E+02 0.02066316E-01-0.06527951E-05 0.01388700E-08-0.01213336E-12 2 - 0.01355982E+06 0.01680197E+02 0.03029061E+02 0.04850873E-01-0.04971679E-04 3 - 0.05277968E-07-0.02403154E-10 0.01401435E+06 0.08324101E+02 4 -CHF3 82489C 1H 1F 3 G 0300.00 5000.00 1000.00 1 - 0.06834333E+02 0.06248731E-01-0.02575750E-04 0.04809112E-08-0.03352074E-12 2 --0.08663771E+06-0.01062741E+03 0.08725142E+01 0.02308432E+00-0.02123718E-03 3 - 0.01114428E-06-0.02909229E-10-0.08496391E+06 0.02021499E+03 4 -CHOHCLCCL2 53090C 2H 2O 1CL 3G 0300.00 5000.00 1500.00 1 - 0.01681824E+03 0.02450153E-01-0.04706624E-05 0.01313263E-09 0.03046283E-13 2 --0.02253368E+06-0.05396958E+03 0.04216444E+02 0.03898554E+00-0.04360467E-03 3 - 0.02374677E-06-0.04984764E-10-0.01867017E+06 0.01152520E+03 4 -CHSICL 40992H 1C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.08205361E+02 0.01092172E-01-0.02021812E-05-0.04611367E-10 0.03306854E-13 2 - 0.04201323E+06-0.01240589E+03 0.04575767E+02 0.01266147E+00-0.01507699E-03 3 - 0.08704482E-07-0.01902710E-10 0.04304864E+06 0.06132926E+02 4 -CHSICL2 40992H 1C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01071823E+03 0.01148355E-01-0.02625783E-05 0.01567972E-09 0.01085455E-13 2 - 0.01124882E+06-0.02053734E+03 0.05945817E+02 0.01709681E+00-0.02135360E-03 3 - 0.01252863E-06-0.02749860E-10 0.01253413E+06 0.03573691E+02 4 -CHSICL3 40992H 1C 1SI 1CL 3G 0300.00 4000.00 1500.00 1 - 0.01359698E+03 0.01283679E-01-0.03320724E-05 0.03292615E-09-0.05463635E-14 2 --0.02236189E+06-0.03349768E+03 0.07368467E+02 0.02227384E+00-0.02809218E-03 3 - 0.01644147E-06-0.03590729E-10-0.02071740E+06-0.02118077E+02 4 -CHSIH2CL 40992H 3C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01142815E+03 0.02475732E-01-0.03864817E-05-0.04667547E-09 0.01222497E-12 2 - 0.02085332E+06-0.03033129E+03 0.02869509E+02 0.02622702E+00-0.02794178E-03 3 - 0.01516891E-06-0.03231519E-10 0.02364000E+06 0.01462055E+03 4 -CHSIHCL 40992H 2C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.09716450E+02 0.01691882E-01-0.02846288E-05-0.02130090E-09 0.06948758E-13 2 - 0.03056780E+06-0.02079822E+03 0.04045980E+02 0.01850072E+00-0.02095734E-03 3 - 0.01185107E-06-0.02580401E-10 0.03232392E+06 0.08632908E+02 4 -CHSIHCL2 40992H 2C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01246646E+03 0.01911555E-01-0.03687550E-05-0.05466318E-10 0.05749803E-13 2 --0.09679288E+04-0.03163481E+03 0.04853917E+02 0.02509790E+00-0.02916486E-03 3 - 0.01649649E-06-0.03563598E-10 0.01297543E+05 0.07606296E+02 4 -CL 42189CL 1 G 0300.00 5000.00 1000.00 1 - 0.02920237E+02-0.03597985E-02 0.01294294E-05-0.02162776E-09 0.01376517E-13 2 - 0.01371338E+06 0.03262690E+02 0.02381577E+02 0.08891079E-02 0.04070476E-05 3 --0.02168943E-07 0.01160827E-10 0.01383999E+06 0.06021818E+02 4 -CL(CH3)SICH2 40992H 5C 2SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01496923E+03 0.05605854E-01-0.06191278E-05-0.02134591E-08 0.03977673E-12 2 --0.01304066E+06-0.05036296E+03 0.02980753E+02 0.03627511E+00-0.03428566E-03 3 - 0.01799146E-06-0.03853029E-10-0.08814405E+05 0.01362870E+03 4 -CL2 42189CL 2 G 0300.00 5000.00 1000.00 1 - 0.04274587E+02 0.03717337E-02-0.01893490E-05 0.05337465E-09-0.05057602E-13 2 --0.01331149E+05 0.02256947E+02 0.03439587E+02 0.02870774E-01-0.02385871E-04 3 - 0.02892918E-08 0.02915057E-11-0.01131787E+05 0.06471359E+02 4 -CL2CCCL2 40992C 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01440000E+03 0.01269397E-01-0.03525286E-05 0.04493620E-09-0.02348053E-13 2 --0.08039017E+05-0.04321878E+03 0.05557831E+02 0.02778255E+00-0.03176769E-03 3 - 0.01706054E-06-0.03492940E-10-0.05495042E+05 0.02293508E+02 4 -CL2CCHCL 40992H 1C 2CL 3 G 0300.00 4000.00 1500.00 1 - 0.01278204E+03 0.02068630E-01-0.03764411E-05-0.09077792E-10 0.06116574E-13 2 --0.06934337E+05-0.03655991E+03 0.03457684E+02 0.02848717E+00-0.03070062E-03 3 - 0.01624951E-06-0.03341401E-10-0.04047205E+05 0.01206381E+03 4 -CL2CCHO 40992H 1C 2 O 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01294627E+03 0.02168144E-01-0.04244587E-05-0.03590986E-09 0.01220303E-12 2 --0.01144361E+06-0.03783814E+03 0.03400952E+02 0.02760695E+00-0.02843245E-03 3 - 0.01470263E-06-0.03017427E-10-0.08287517E+05 0.01257321E+03 4 -CL2CHOH 53090C 1H 2O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01129114E+03 0.02286704E-01-0.03461513E-05-0.01814480E-09 0.05661342E-13 2 --0.03803060E+06-0.03079831E+03 0.02619078E+02 0.02601286E+00-0.02784252E-03 3 - 0.01528682E-06-0.03294008E-10-0.03513998E+06 0.01492462E+03 4 -CL2CO 40992C 1 O 1CL 2 G 0300.00 4000.00 1500.00 1 - 0.08764773E+02 0.08919938E-02-0.02237590E-05 0.01486621E-09 0.09630870E-14 2 --0.02973390E+06-0.01732025E+03 0.03460242E+02 0.01632331E+00-0.01828304E-03 3 - 0.09805656E-07-0.02024319E-10-0.02813622E+06 0.01019127E+03 4 -CL2COH 53090C 1O 1H 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01026215E+03 0.01316796E-01-0.02754008E-05 0.01630771E-09 0.06472563E-14 2 --0.01511655E+06-0.02298315E+03 0.03800719E+02 0.02204678E+00-0.02673857E-03 3 - 0.01531854E-06-0.03305323E-10-0.01332053E+06 0.09915879E+02 4 -CL2HCO 53090C 1H 1O 1CL 2G 0300.00 5000.00 1500.00 1 - 0.01051838E+03 0.01499316E-01-0.02927670E-05 0.07898750E-10 0.01988433E-13 2 --0.06272394E+05-0.02634097E+03 0.02241202E+02 0.02456990E+00-0.02682371E-03 3 - 0.01443170E-06-0.03023080E-10-0.03624526E+05 0.01703508E+03 4 -CL2SI(CH3)2 40992H 6C 2SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01890988E+03 0.06245385E-01-0.06370532E-05-0.02508388E-08 0.04589637E-12 2 --0.06523166E+06-0.06829627E+03 0.05958770E+02 0.03632045E+00-0.03098078E-03 3 - 0.01545683E-06-0.03292671E-10-0.06031232E+06 0.01996401E+02 4 -CL2SI(CH3)CH2 40992H 5C 2SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01795078E+03 0.05155757E-01-0.06049094E-05-0.01717793E-08 0.03355529E-12 2 --0.03961749E+06-0.05949218E+03 0.05993815E+02 0.03621806E+00-0.03546358E-03 3 - 0.01906128E-06-0.04137511E-10-0.03541814E+06 0.04216162E+02 4 -CL2SICH2 40992H 2C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01186709E+03 0.02689241E-01-0.04231139E-05-0.05555102E-09 0.01367174E-12 2 --0.02169965E+06-0.03225026E+03 0.04111900E+02 0.02637445E+00-0.02985130E-03 3 - 0.01679309E-06-0.03625511E-10-0.01940307E+06 0.07695176E+02 4 -CL2SICH3 40992H 3C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01285090E+03 0.03239360E-01-0.03774509E-05-0.01111777E-08 0.02163712E-12 2 --0.03164727E+06-0.03531424E+03 0.05273286E+02 0.02205797E+00-0.02049425E-03 3 - 0.01060061E-06-0.02257829E-10-0.02891555E+06 0.05340218E+02 4 -CL2SISI 40992SI 2CL 2 G 0300.00 4000.00 1500.00 1 - 0.09706403E+02 0.03323652E-02-0.01679851E-05 0.04061274E-09-0.03746093E-13 2 - 0.01334060E+06-0.01565614E+03 0.06576632E+02 0.01105568E+00-0.01422816E-03 3 - 0.08199114E-07-0.01752833E-10 0.01412004E+06 0.06538601E-02 4 -CL2SISICL 40992SI 2CL 3 G 0300.00 4000.00 1500.00 1 - 0.01304318E+03-0.01847658E-03-0.02187635E-05 0.08817012E-09-0.01004063E-12 2 --0.01640770E+06-0.02832289E+03 0.08389457E+02 0.01629172E+00-0.02138192E-03 3 - 0.01207431E-06-0.02508349E-10-0.01534318E+06-0.05268396E+02 4 -CL2SISICL2 40992SI 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01620538E+03 0.08400587E-04-0.02457560E-05 0.08992196E-09-0.09639101E-13 2 --0.05343016E+06-0.04193027E+03 0.01077595E+03 0.01717615E+00-0.02131386E-03 3 - 0.01172528E-06-0.02417202E-10-0.05196762E+06-0.01431634E+03 4 -CL3CCO 81092C 2O 1CL 3 G 0300.00 5000.00 1400.00 1 - 0.01383246E+03 0.01240141E-01-0.03510210E-05 0.04103960E-09-0.01475220E-13 2 - 0.07499342E+07-0.03691505E+03 0.05016825E+02 0.02899350E+00-0.03563990E-03 3 - 0.02082488E-06-0.04661957E-10 0.07524076E+07 0.08141487E+02 4 -CL3CO 53090C 1O 1CL 3 G 0300.00 5000.00 1500.00 1 - 0.01208526E+03 0.07759038E-02-0.02700075E-05 0.04346263E-09-0.02671642E-13 2 --0.06464079E+05-0.03099432E+03 0.04548646E+02 0.02463303E+00-0.02974898E-03 3 - 0.01647154E-06-0.03433021E-10-0.04416522E+05 0.07360693E+02 4 -CL3COH 53090C 1O 1H 1CL 3G 0300.00 5000.00 1500.00 1 - 0.01285985E+03 0.01588083E-01-0.03377500E-05 0.02031362E-09 0.08017922E-14 2 --0.03807818E+06-0.03561945E+03 0.04269172E+02 0.02791723E+00-0.03272753E-03 3 - 0.01828272E-06-0.03882978E-10-0.03558880E+06 0.08521096E+02 4 -CL3SICH3 40992H 3C 1SI 1CL 3G 0300.00 4000.00 1500.00 1 - 0.01572988E+03 0.03373817E-01-0.04472970E-05-0.09359551E-09 0.01995442E-12 2 --0.07539927E+06-0.05017697E+03 0.06708039E+02 0.02724465E+00-0.02730290E-03 3 - 0.01457864E-06-0.03116460E-10-0.07231476E+06-0.02328694E+02 4 -CL3SISI 40992SI 2CL 3 G 0300.00 4000.00 1500.00 1 - 0.01263015E+03 0.04310339E-02-0.02248369E-05 0.05573034E-09-0.05229996E-13 2 --0.01723335E+06-0.02767933E+03 0.08429942E+02 0.01496243E+00-0.01942087E-03 3 - 0.01125326E-06-0.02414611E-10-0.01619796E+06-0.06711706E+02 4 -CL3SISICL 40992SI 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01503498E+03 0.05376136E-02-0.02788507E-05 0.06889626E-09-0.06454867E-13 2 --0.05496076E+06-0.03460735E+03 0.09721335E+02 0.01889709E+00-0.02451039E-03 3 - 0.01419597E-06-0.03045164E-10-0.05364875E+06-0.08073287E+02 4 -CLCCCL 40992C 2CL 2 G 0300.00 4000.00 1500.00 1 - 0.09105373E+02 0.09281996E-02-0.01948371E-05 0.01590377E-10 0.02472937E-13 2 - 0.02507216E+06-0.02072870E+03 0.05118707E+02 0.01243668E+00-0.01386540E-03 3 - 0.07609302E-07-0.01615959E-10 0.02631398E+06 0.03298777E+00 4 -CLCCO 53090C 2O 1CL 1 G 0300.00 5000.00 1500.00 1 - 0.09368609E+02 0.03733935E-02-0.01286981E-05 0.01206469E-09 0.09220283E-15 2 - 0.01762808E+06-0.02046752E+03 0.04417443E+02 0.01129365E+00-0.01013488E-03 3 - 0.04661357E-07-0.09098661E-11 0.01952423E+06 0.06539246E+02 4 -CLCH2OH 53090C 1H 3O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.09750194E+02 0.02974385E-01-0.03450482E-05-0.06010047E-09 0.01089784E-12 2 --0.03248678E+06-0.02345467E+03 0.08330910E+01 0.02358999E+00-0.02137297E-03 3 - 0.01105808E-06-0.02402402E-10-0.02905351E+06 0.02503745E+03 4 -CLCO 40992C 1 O 1CL 1 G 0300.00 4000.00 1500.00 1 - 0.06134827E+02 0.05369294E-02-0.07583742E-06-0.01514557E-09 0.03376080E-13 2 --0.05363338E+05-0.03198172E+02 0.04790425E+02 0.03165209E-01-0.02098201E-04 3 - 0.07703306E-08-0.01346351E-11-0.04812905E+05 0.04257480E+02 4 -CLCOH 53090C 1H 1O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.07642908E+02 0.01507814E-01-0.02651581E-05-0.01466785E-09 0.04797316E-13 2 --0.02511908E+05-0.01405046E+03 0.02037663E+02 0.01733328E+00-0.01936443E-03 3 - 0.01099366E-06-0.02427341E-10-0.06596141E+04 0.01538422E+03 4 -CLH2CO 53090C 1H 2O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.09104530E+02 0.02130629E-01-0.02994563E-05-0.02733652E-09 0.06437597E-13 2 --0.05255641E+05-0.02258799E+03 0.08437505E+01 0.02258903E+00-0.02217447E-03 3 - 0.01165204E-06-0.02487574E-10-0.02264707E+05 0.02176388E+03 4 -CLHCO 40992H 1C 1 O 1CL 1G 0300.00 4000.00 1500.00 1 - 0.07132409E+02 0.01686027E-01-0.02034320E-05-0.05804520E-09 0.01152902E-12 2 --0.02522232E+06-0.01150137E+03 0.02378612E+02 0.01278870E+00-0.01094130E-03 3 - 0.05089666E-07-0.09985544E-11-0.02348305E+06 0.01417749E+03 4 -CLO 40992 O 1CL 1 G 0300.00 4000.00 1500.00 1 - 0.04320627E+02 0.01730970E-02-0.07157875E-06 0.01424639E-09-0.01115543E-13 2 - 0.01328601E+06 0.01764362E+02 0.02918696E+02 0.04664857E-01-0.05654826E-04 3 - 0.03131108E-07-0.06515478E-11 0.01365989E+06 0.08877238E+02 4 -CLOCL 53090O 1CL 2 G 0300.00 5000.00 1500.00 1 - 0.06635186E+02 0.03284434E-02-0.01225328E-05 0.02123621E-09-0.01404377E-13 2 - 0.07672352E+05-0.06410996E+02 0.03397880E+02 0.01080127E+00-0.01324655E-03 3 - 0.07392960E-07-0.01546583E-10 0.08527797E+05 0.09981834E+02 4 -CLOO 40992 O 2CL 1 G 0300.00 4000.00 1500.00 1 - 0.06500858E+02 0.04259430E-02-0.01471496E-05 0.02312042E-09-0.01357033E-13 2 - 0.01465068E+06-0.05831007E+02 0.03097113E+02 0.01088530E+00-0.01274586E-03 3 - 0.06909658E-07-0.01419679E-10 0.01560137E+06 0.01159355E+03 4 -CLSI(CH3)2 40992H 6C 2SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01602072E+03 0.06121766E-01-0.05697358E-05-0.02685516E-08 0.04764446E-12 2 --0.02023771E+06-0.05448286E+03 0.04366292E+02 0.03146501E+00-0.02442313E-03 3 - 0.01155763E-06-0.02441972E-10-0.01561856E+06 0.09415220E+02 4 -CLSI(CH3)2CH2 40992H 8C 3SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.02115100E+03 0.08018265E-01-0.07924248E-05-0.03295050E-08 0.05955233E-12 2 --0.02795355E+06-0.07954995E+03 0.05283182E+02 0.04510586E+00-0.03881938E-03 3 - 0.01972924E-06-0.04266615E-10-0.02191153E+06 0.06553031E+02 4 -CLSI(CH3)3 40992H 9C 3SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.02209311E+03 0.09120019E-01-0.08258094E-05-0.04093090E-08 0.07203542E-12 2 --0.05338834E+06-0.08746922E+03 0.05151450E+02 0.04536455E+00-0.03440035E-03 3 - 0.01610968E-06-0.03411234E-10-0.04659624E+06 0.05658041E+02 4 -CLSICH3 40992H 3C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01002062E+03 0.03097435E-01-0.03221687E-05-0.01222123E-08 0.02253457E-12 2 --0.05623578E+05-0.02357626E+03 0.03485850E+02 0.01832800E+00-0.01572477E-03 3 - 0.07852071E-07-0.01669997E-10-0.03149803E+05 0.01186709E+03 4 -CLSISI 40992SI 2CL 1 G 0300.00 4000.00 1500.00 1 - 0.06847303E+02 0.01844250E-02-0.09793979E-06 0.02440659E-09-0.02287823E-13 2 - 0.04772443E+06-0.03339368E+02 0.05234557E+02 0.05788035E-01-0.07516996E-04 3 - 0.04356402E-07-0.09346885E-11 0.04811932E+06 0.04702599E+02 4 -CLSISICL 40992SI 2CL 2 G 0300.00 4000.00 1500.00 1 - 0.01008343E+03-0.01216815E-02-0.01555866E-05 0.07247150E-09-0.08633006E-13 2 - 0.01376083E+06-0.01644862E+03 0.07022588E+02 0.01136420E+00-0.01558778E-03 3 - 0.08961882E-07-0.01874769E-10 0.01437523E+06-0.01570360E+02 4 -CN 121286C 1N 1 G 0300.00 5000.00 1000.00 1 - 0.03720120E+02 0.01518351E-02 0.01987381E-05-0.03798371E-09 0.01328230E-13 2 - 0.05111626E+06 0.02888597E+02 0.03663204E+02-0.01156529E-01 0.02163409E-04 3 - 0.01854208E-08-0.08214695E-11 0.05128118E+06 0.03739016E+02 4 -CN+ 121286C 1N 1E -1 G 0300.00 5000.00 1000.00 1 - 0.03701463E+02 0.07482931E-02-0.01790173E-05 0.02366368E-09-0.01437037E-13 2 - 0.02155966E+07 0.04108678E+02 0.03118657E+02 0.01553258E-01-0.09487764E-05 3 - 0.01479501E-07-0.09096763E-11 0.02158512E+07 0.07456254E+02 4 -CN- 121286C 1N 1E 1 G 0300.00 5000.00 1000.00 1 - 0.02981277E+02 0.01464773E-01-0.05672737E-05 0.01017623E-08-0.06870931E-13 2 - 0.06346098E+05 0.06171693E+02 0.03278995E+02 0.01464192E-01-0.03925899E-04 3 - 0.05629875E-07-0.02473497E-10 0.06279509E+05 0.04568972E+02 4 -CN2 121686C 1N 2 G 0300.00 5000.00 1000.00 1 - 0.05567064E+02 0.02100501E-01-0.09010517E-05 0.01718572E-08-0.01206255E-12 2 - 0.05489968E+06-0.05630054E+02 0.03039964E+02 0.08812105E-01-0.07605508E-04 3 - 0.03554357E-07-0.08746100E-11 0.05563268E+06 0.07555298E+02 4 -CNN 121286C 1N 2 G 0300.00 5000.00 1000.00 1 - 0.04785930E+02 0.02559554E-01-0.01003133E-04 0.01807149E-08-0.01227383E-12 2 - 0.06870411E+06-0.02953957E+01 0.03524436E+02 0.07271923E-01-0.08272698E-04 3 - 0.05628705E-07-0.01641576E-10 0.06899647E+06 0.05932445E+02 4 -CNO 103190C 1N 1O 1 G 0300.00 4000.00 1500.00 1 - 0.06328598E+02 0.07390401E-02-0.01110761E-05-0.01846498E-09 0.04400816E-13 2 - 0.04683387E+06-0.09091839E+02 0.03819863E+02 0.06416255E-01-0.05303312E-04 3 - 0.02308211E-07-0.04256414E-11 0.04775979E+06 0.04507300E+02 4 -CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 --0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 - 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 -CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 - 0.04453623E+02 0.03140169E-01-0.01278411E-04 0.02393997E-08-0.01669033E-12 2 --0.04896696E+06-0.09553959E+01 0.02275725E+02 0.09922072E-01-0.01040911E-03 3 - 0.06866687E-07-0.02117280E-10-0.04837314E+06 0.01018849E+03 4 -CO2- 121286C 1O 2E 1 G 0300.00 5000.00 1000.00 1 - 0.04610574E+02 0.02532962E-01-0.01070165E-04 0.02026771E-08-0.01424958E-12 2 --0.05479882E+06 0.01449630E+02 0.02637077E+02 0.07803230E-01-0.08196187E-04 3 - 0.06537897E-07-0.02520220E-10-0.05416773E+06 0.01188955E+03 4 -COS 121286C 1O 1S 1 G 0300.00 5000.00 1000.00 1 - 0.05191925E+02 0.02506123E-01-0.01024396E-04 0.01943914E-08-0.01370800E-12 2 --0.01846210E+06-0.02825755E+02 0.02858531E+02 0.09515458E-01-0.08884915E-04 3 - 0.04220994E-07-0.08557340E-11-0.01785145E+06 0.09081989E+02 4 -CS 121686C 1S 1 G 0300.00 5000.00 1000.00 1 - 0.03737431E+02 0.08180451E-02-0.03178918E-05 0.05356801E-09-0.02886195E-13 2 - 0.03247725E+06 0.03576557E+02 0.02938623E+02 0.02724352E-01-0.02397707E-04 3 - 0.01689501E-07-0.06665050E-11 0.03273992E+06 0.07848720E+02 4 -CS2 121286C 1S 2 G 0300.00 5000.00 1000.00 1 - 0.05930515E+02 0.01813645E-01-0.07492172E-05 0.01445892E-08-0.01032638E-12 2 - 0.01205117E+06-0.06093910E+02 0.03566139E+02 0.08374928E-01-0.06835704E-04 3 - 0.02091214E-07-0.06737193E-12 0.01268848E+06 0.06085967E+02 4 -CSICL 40992C 1SI 1CL 1 G 0300.00 4000.00 1500.00 1 - 0.06817655E+02 0.02139344E-02-0.01117811E-05 0.02768133E-09-0.02593011E-13 2 - 0.07133105E+06-0.04934821E+02 0.04809756E+02 0.07155653E-01-0.09274105E-04 3 - 0.05368218E-07-0.01150991E-10 0.07182609E+06 0.05089754E+02 4 -CSICL2 40992C 1SI 1CL 2 G 0300.00 4000.00 1500.00 1 - 0.09603536E+02 0.04212005E-02-0.02008617E-05 0.04653654E-09-0.04174779E-13 2 - 0.04167197E+06-0.01686119E+03 0.05482765E+02 0.01432904E+00-0.01824531E-03 3 - 0.01044588E-06-0.02224179E-10 0.04271677E+06 0.03823593E+02 4 -CSICL3 40992C 1SI 1CL 3 G 0300.00 4000.00 1500.00 1 - 0.01250544E+03 0.05339218E-02-0.02588613E-05 0.06075307E-09-0.05497769E-13 2 - 0.04346089E+04-0.02851950E+03 0.07246579E+02 0.01837148E+00-0.02348583E-03 3 - 0.01347935E-06-0.02874547E-10 0.01760441E+05-0.02151092E+02 4 -CSIH2CL 40992H 2C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01027485E+03 0.01774759E-01-0.03308189E-05-0.01554251E-09 0.07008815E-13 2 - 0.04915449E+06-0.02589174E+03 0.02180376E+02 0.02405210E+00-0.02551666E-03 3 - 0.01345591E-06-0.02782039E-10 0.05175432E+06 0.01659754E+03 4 -CSIHCL 40992H 1C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.08584251E+02 0.09503299E-02-0.01990512E-05 0.07276089E-11 0.02697011E-13 2 - 0.05701632E+06-0.01616263E+03 0.04195792E+02 0.01336658E+00-0.01458110E-03 3 - 0.07822924E-07-0.01632113E-10 0.05839343E+06 0.06755654E+02 4 -CSIHCL2 40992H 1C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01133022E+03 0.01200867E-01-0.03112842E-05 0.02565133E-09 0.05146234E-14 2 - 0.02764986E+06-0.02737920E+03 0.04205701E+02 0.02278870E+00-0.02653546E-03 3 - 0.01465130E-06-0.03083816E-10 0.02972624E+06 0.09294144E+02 4 -DIOXANE 103190C 4H 8O 2 G 0300.00 4000.00 1500.00 1 - 0.02168170E+03 0.01049644E+00-0.01053878E-04-0.04473945E-08 0.08168288E-12 2 --0.04922005E+06-0.09955139E+03-0.05862900E+02 0.07081444E+00-0.05458695E-03 3 - 0.02315148E-06-0.04289514E-10-0.03876477E+06 0.05061959E+03 4 -E 120186E 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453749E+04-0.01173403E+03 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04-0.01173403E+03 4 -F 121286F 1 G 0300.00 5000.00 1000.00 1 - 0.02687459E+02-0.02010358E-02 0.08597957E-06-0.01644974E-09 0.01166160E-13 2 - 0.08722883E+05 0.03882212E+02 0.02913905E+02-0.07336339E-02 0.05571015E-05 3 --0.02666871E-08 0.08643255E-12 0.08651201E+05 0.02677115E+02 4 -F2 121286F 2 G 0300.00 5000.00 1000.00 1 - 0.04018308E+02 0.06221479E-02-0.02420845E-05 0.04742076E-09-0.03418141E-13 2 --0.01300713E+05 0.01126327E+02 0.02940287E+02 0.03491492E-01-0.02458208E-04 3 - 0.01837073E-08 0.02850917E-11-0.01010430E+05 0.06694194E+02 4 -F2SINH 42489SI 1N 1F 2H 1G 0300.00 3000.00 1000.00 1 - 0.01004830E+03 0.01983144E-01-0.02703169E-05-0.01767853E-08 0.04444368E-12 2 --0.07739741E+06-0.02303889E+03 0.04951547E+02 0.01329636E+00-0.02098648E-04 3 --0.01007276E-06 0.05552286E-10-0.07597541E+06 0.03690891E+02 4 -F3SIN 22790F 3SI 1N 1 G 0300.00 4000.00 1000.00 1 - 0.01151242E+03 0.01115029E-01-0.01605465E-05-0.05271933E-09 0.01160900E-12 2 --0.01045919E+07-0.02981224E+03 0.06028419E+02 0.01278681E+00-0.01878856E-04 3 --0.09695426E-07 0.05184848E-10-0.01029950E+07-0.08217831E+01 4 -FNNF 42489F 2N 2 G 0300.00 3000.00 1000.00 1 - 0.07255211E+02 0.02274410E-01-0.02793346E-05-0.02203844E-08 0.05359234E-12 2 - 0.06360353E+05-0.01094248E+03 0.03127143E+02 0.01057134E+00-0.09746112E-05 3 --0.07208357E-07 0.03567978E-10 0.07615831E+05 0.01107465E+03 4 -FNO3 121286F 1N 1O 3 G 0300.00 5000.00 1000.00 1 - 0.09176275E+02 0.04219072E-01-0.01835576E-04 0.03553718E-08-0.02541078E-12 2 --0.02118639E+05-0.01934397E+03 0.02985786E+02 0.02094642E+00-0.01652733E-03 3 - 0.04318770E-07 0.01660784E-11-0.04237215E+04 0.01266793E+03 4 -FO 121286F 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03913735E+02 0.07210714E-02-0.02796614E-05 0.05337821E-09-0.03720184E-13 2 - 0.01180141E+06 0.03346368E+02 0.02879578E+02 0.03399121E-01-0.02572855E-04 3 - 0.07422381E-08-0.04328053E-12 0.01209663E+06 0.08738887E+02 4 -FO2 121286F 1O 2 G 0300.00 5000.00 1000.00 1 - 0.05678971E+02 0.01442455E-01-0.06229546E-05 0.01199612E-08-0.08543416E-13 2 --0.03861836E+04-0.01941812E+02 0.03872542E+02 0.06409974E-01-0.05517785E-04 3 - 0.02232771E-07-0.03876157E-11 0.01157076E+04 0.07406950E+02 4 -FSIN 42489SI 1N 1F 1 G 0300.00 3000.00 1000.00 1 - 0.06269572E+02 0.06747867E-02-0.01241976E-05-0.04970158E-09 0.01424452E-12 2 - 0.02533350E+06-0.04201141E+02 0.04269969E+02 0.05298358E-01-0.01103802E-04 3 --0.03962805E-07 0.02282982E-10 0.02587238E+06 0.06215038E+02 4 -GA 62987GA 1 G 0300.00 1500.00 0600.00 1 - 0.02679919E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.03368804E+06 0.06788109E+02 0.02679919E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.03368804E+06 0.06788109E+02 4 -GA2H6 62987GA 2H 6 G 0300.00 1500.00 0600.00 1 - 0.06016247E+02 0.01788370E+00-0.01204229E-05-0.06487881E-07 0.02075367E-10 2 - 0.01312548E+06-0.05228030E+02-0.03914561E+02 0.04965434E+00 0.07401904E-04 3 --0.01124137E-05 0.08726339E-09 0.01493079E+06 0.04274883E+03 4 -GAAS 62987GA 1AS 1 G 0300.00 1500.00 0600.00 1 - 0.04471149E+02 0.04238449E-02-0.02279405E-05-0.04441172E-10 0.02618952E-12 2 - 0.04313359E+06 0.06212471E+02 0.03967474E+02 0.02318966E-01-0.01145452E-04 3 --0.03411431E-07 0.03365821E-10 0.04321919E+06 0.08599628E+02 4 -GAAS(3,C) 62987GA 3AS 3 G 0300.00 1500.00 0600.00 1 - 0.01485247E+03 0.02959435E-01-0.07124246E-05-0.05316048E-08 0.01287321E-11 2 - 0.01191262E+07-0.03514144E+03 0.01470189E+03 0.03827728E-01-0.02945747E-04 3 - 0.02465370E-07-0.01520598E-10 0.01191496E+07-0.03445955E+03 4 -GAAS(3,L) 62987GA 3AS 3 G 0300.00 1500.00 0600.00 1 - 0.01356850E+03 0.02802435E-01-0.07969918E-05-0.06437098E-08 0.01560255E-11 2 - 0.01248005E+07-0.01381063E+03 0.01341276E+03 0.03617689E-01-0.02726209E-04 3 - 0.01877183E-07-0.01259178E-10 0.01248265E+07-0.01309195E+03 4 -GAAS(5,C) 62987GA 5AS 5 G 0300.00 1500.00 0600.00 1 - 0.02573672E+03 0.05523956E-01-0.01203468E-04-0.01043743E-07 0.02528931E-11 2 - 0.01721381E+07-0.08254488E+03 0.02546512E+03 0.07014337E-01-0.04881356E-04 3 - 0.03825484E-07-0.02450420E-10 0.01721819E+07-0.08130267E+03 4 -GAAS(5,L) 62987GA 5AS 5 G 0300.00 1500.00 0600.00 1 - 0.03045793E+03 0.05403152E-01-0.01649477E-04-0.09968842E-08 0.02413154E-11 2 - 0.02020691E+07-0.07768010E+03 0.03015255E+03 0.07234394E-01-0.06497994E-04 3 - 0.05559585E-07-0.03339653E-10 0.02021151E+07-0.07630866E+03 4 -GAET 62987GA 1C 2H 5 G 0300.00 1500.00 0600.00 1 - 0.05932970E+02 0.01342454E+00 0.04110518E-05-0.04286069E-07 0.01238710E-10 2 - 0.06504863E+05 0.03090838E+02 0.01846399E+02 0.02592050E+00 0.05522394E-04 3 --0.04977960E-06 0.03654362E-09 0.07264445E+05 0.02294639E+03 4 -GAET2 62987GA 1C 4H 10 G 0300.00 1500.00 0600.00 1 - 0.07213832E+02 0.03055228E+00 0.01249451E-04-0.09990274E-07 0.02881966E-10 2 --0.01392119E+05-0.07795098E+00-0.02162930E+02 0.05892512E+00 0.01447145E-03 3 --0.01168602E-05 0.08526654E-09 0.03561841E+04 0.04552626E+03 4 -GAET3 62987GA 1C 6H 15 G 0300.00 1500.00 0600.00 1 - 0.08436453E+02 0.04804950E+00 0.02119157E-04-0.01581685E-06 0.04571178E-10 2 --0.01346996E+06-0.06196490E+02-0.06544289E+02 0.09332246E+00 0.02364121E-03 3 --0.01874104E-05 0.01367721E-08-0.01067659E+06 0.06666796E+03 4 -GAH 62987GA 1H 1 G 0300.00 1500.00 0600.00 1 - 0.03232142E+02 0.01343247E-01-0.04325499E-06-0.02791841E-08 0.04973590E-12 2 - 0.02656060E+06 0.05947896E+02 0.03524579E+02 0.03386213E-02-0.02064014E-05 3 - 0.03220999E-07-0.02936132E-10 0.02651074E+06 0.04554067E+02 4 -GAH2 62987GA 1H 2 G 0300.00 1500.00 0600.00 1 - 0.03762385E+02 0.03210792E-01 0.02180096E-06-0.08908393E-08 0.02219063E-11 2 - 0.01936647E+06 0.05783398E+02 0.03559710E+02 0.03676742E-01 0.06484499E-05 3 --0.03109349E-07 0.01585414E-10 0.01940976E+06 0.06803082E+02 4 -GAH3 62987GA 1H 3 G 0300.00 1500.00 0600.00 1 - 0.03345476E+02 0.06399313E-01 0.01122996E-05-0.02065900E-07 0.05780202E-11 2 - 0.01228185E+06 0.06394842E+02 0.01726154E+02 0.01124739E+00 0.02447527E-04 3 --0.02026314E-06 0.01447000E-09 0.01258620E+06 0.01428445E+03 4 -GAME 62987GA 1C 1H 3 G 0300.00 1500.00 0600.00 1 - 0.04809857E+02 0.06824207E-01 0.02258235E-05-0.02018341E-07 0.05736453E-11 2 - 0.07558677E+05 0.02595904E+02 0.03054537E+02 0.01218640E+00 0.02332213E-04 3 --0.02121866E-06 0.01544226E-09 0.07885869E+05 0.01112878E+03 4 -GAME2 62987GA 1C 2H 6 G 0300.00 1500.00 0600.00 1 - 0.07068373E+02 0.01421602E+00 0.05120694E-05-0.04421986E-07 0.01309641E-10 2 - 0.05453790E+05-0.04173960E+02 0.02257655E+02 0.02916446E+00 0.05669861E-04 3 --0.05709755E-06 0.04268905E-09 0.06341297E+05 0.01915435E+03 4 -GAME3 62987GA 1C 3H 9 G 0300.00 1500.00 0600.00 1 - 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0.01131409E+03 0.05014414E-01-0.05350445E-05-0.02825309E-08 0.05403279E-12 2 - 0.05181211E+06-0.03062434E+03 0.06545799E+02 0.01242477E+00 0.05603226E-05 3 --0.05631141E-07 0.01665218E-10 0.05352503E+06-0.04264082E+02 4 -H2CCCCH2 82489C 4H 4 G 0300.00 4000.00 1000.00 1 - 0.01062083E+03 0.07199370E-01-0.06806234E-05-0.04021185E-08 0.07378498E-12 2 - 0.03358798E+06-0.03193583E+03 0.03849007E+02 0.01713169E+00 0.01644270E-04 3 --0.07761590E-07 0.01947860E-10 0.03608372E+06 0.05732121E+02 4 -H2CCCH 82489C 3H 3 G 0300.00 4000.00 1000.00 1 - 0.08831047E+02 0.04357195E-01-0.04109067E-05-0.02368723E-08 0.04376520E-12 2 - 0.03847420E+06-0.02177919E+03 0.04754200E+02 0.01108028E+00 0.02793323E-05 3 --0.05479212E-07 0.01949629E-10 0.03988883E+06 0.05854549E+01 4 -H2CCCLO 53090C 2H 2O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01240462E+03 0.02067658E-01-0.03889952E-05-0.03138121E-10 0.04625008E-13 2 --0.01114503E+06-0.03928723E+03 0.01680422E+02 0.03020642E+00-0.03234256E-03 3 - 0.01779343E-06-0.03877221E-10-0.07395297E+05 0.01777265E+03 4 -H2CCH(SICL2H) 40992H 4C 2SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01680247E+03 0.04516342E-01-0.05794312E-05-0.01367868E-08 0.02833862E-12 2 --0.04037858E+06-0.05763375E+03 0.03640801E+02 0.03803764E+00-0.03641732E-03 3 - 0.01855101E-06-0.03834642E-10-0.03581475E+06 0.01252145E+03 4 -H2CCH2OH 103190C 2H 5O 1 G 0300.00 4000.00 1500.00 1 - 0.01144956E+03 0.05249185E-01-0.04887850E-05-0.02243250E-08 0.03973360E-12 2 --0.07554972E+05-0.03426083E+03 0.01304406E+02 0.02873214E+00-0.02387448E-03 3 - 0.01166988E-06-0.02450027E-10-0.03718933E+05 0.02078756E+03 4 -H2CCHO 103190C 2H 3O 1 G 0300.00 4000.00 1500.00 1 - 0.09710060E+02 0.03854966E-01-0.04677825E-05-0.01505179E-08 0.02941428E-12 2 --0.02692492E+05-0.02810566E+03 0.02802205E+01 0.02740311E+00-0.02554683E-03 3 - 0.01306679E-06-0.02750425E-10 0.06682648E+04 0.02239731E+03 4 -H2CCHSI 61991H 3C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.09386889E+02 0.03941784E-01-0.01316150E-05-0.04081553E-08 0.07971026E-12 2 - 0.04528924E+06-0.02340680E+03 0.01645904E+02 0.02461474E+00-0.02252401E-03 3 - 0.01105892E-06-0.02209069E-10 0.04779814E+06 0.01738303E+03 4 -H2CCHSIH 61991H 4C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01039415E+03 0.04987864E-01-0.01480904E-05-0.05650110E-08 0.01139073E-11 2 - 0.03263919E+06-0.02930385E+03 0.01989225E+02 0.02637566E+00-0.02197547E-03 3 - 0.09982490E-07-0.01893595E-10 0.03544082E+06 0.01531216E+03 4 -H2CCHSIH2 61991H 5C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01289871E+03 0.05366252E-01-0.02345064E-05-0.05622057E-08 0.01143224E-11 2 - 0.02373919E+06-0.04346106E+03 0.04606628E+01 0.03824847E+00-0.03490747E-03 3 - 0.01656684E-06-0.03180820E-10 0.02773639E+06 0.02208512E+03 4 -H2CCHSIH3 61991H 6C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01249653E+03 0.07666553E-01-0.02075339E-05-0.09569749E-08 0.01987112E-11 2 - 0.04799029E+05-0.04174850E+03 0.07686183E+01 0.03576322E+00-0.02634364E-03 3 - 0.01032868E-06-0.01717329E-10 0.08811836E+05 0.02100703E+03 4 -H2CLSICH3 40992H 5C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01354344E+03 0.04577293E-01-0.04988032E-05-0.01758807E-08 0.03311232E-12 2 --0.03126783E+06-0.04541432E+03 0.02142669E+02 0.03103477E+00-0.02660368E-03 3 - 0.01286599E-06-0.02646554E-10-0.02699973E+06 0.01636317E+03 4 -H2CLSISICL3 40992H 2SI 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01871701E+03 0.01924360E-01-0.04472779E-05 0.02003132E-09 0.03268818E-13 2 --0.08047111E+06-0.05817685E+03 0.08945602E+02 0.03068227E+00-0.03483212E-03 3 - 0.01910354E-06-0.04027623E-10-0.07751434E+06-0.07537633E+02 4 -H2CN 41687H 2C 1N 1 G 0300.00 4000.00 1000.00 1 - 0.05209703E+02 0.02969291E-01-0.02855589E-05-0.01635550E-08 0.03043259E-12 2 - 0.02767711E+06-0.04444478E+02 0.02851661E+02 0.05695233E-01 0.01071140E-04 3 --0.01622612E-07-0.02351108E-11 0.02863782E+06 0.08992751E+02 4 -H2CNCH2 103190C 2H 4N 1 G 0300.00 4000.00 1500.00 1 - 0.01065385E+03 0.05191287E-01-0.05816522E-05-0.02206912E-08 0.04101341E-12 2 - 0.02345063E+06-0.03469895E+03-0.01203076E+01 0.03225369E+00-0.02968723E-03 3 - 0.01527290E-06-0.03242500E-10 0.02728820E+06 0.02297042E+03 4 -H2CNCH2O 103190C 2H 4N 1O 1G 0300.00 4000.00 1500.00 1 - 0.01327652E+03 0.04830938E-01-0.04858949E-05-0.02009495E-08 0.03640181E-12 2 - 0.01624962E+06-0.04713094E+03-0.01978522E+01 0.03341279E+00-0.02432022E-03 3 - 0.09438643E-07-0.01604050E-10 0.02141154E+06 0.02658265E+03 4 -H2CNCHO 103190C 2H 3N 1O 1G 0300.00 4000.00 1500.00 1 - 0.01196792E+03 0.03915428E-01-0.03860933E-05-0.01696877E-08 0.03041050E-12 2 --0.05902236E+05-0.03958545E+03 0.01096066E+02 0.02577215E+00-0.01711630E-03 3 - 0.05880104E-07-0.08956774E-11-0.01612063E+05 0.02032528E+03 4 -H2CNH 41687C 1H 3N 1 G 0300.00 4000.00 1000.00 1 - 0.05221589E+02 0.04748526E-01-0.04179159E-05-0.02606612E-08 0.04703140E-12 2 - 0.08657219E+05-0.04500776E+02 0.02365879E+02 0.06780570E-01 0.02423000E-04 3 --0.06157824E-08-0.01615097E-10 0.09971141E+05 0.01230718E+03 4 -H2CNNHO 103190C 1H 3N 2O 1G 0300.00 4000.00 1500.00 1 - 0.01157754E+03 0.04489180E-01-0.05033233E-05-0.01651066E-08 0.03069139E-12 2 - 0.01986783E+06-0.03656958E+03 0.05954945E+01 0.03239559E+00-0.02993966E-03 3 - 0.01489054E-06-0.03022863E-10 0.02364485E+06 0.02192790E+03 4 -H2CNNO 103190C 1H 2N 2O 1G 0300.00 4000.00 1500.00 1 - 0.01016234E+03 0.03065936E-01-0.03082820E-05-0.01194424E-08 0.02169867E-12 2 - 0.02494088E+06-0.02762275E+03 0.02498334E+02 0.01993009E+00-0.01557879E-03 3 - 0.06838956E-07-0.01313250E-10 0.02786476E+06 0.01417025E+03 4 -H2CNNO2 41687H 2C 1N 2O 2G 0300.00 4000.00 1000.00 1 - 0.01140794E+03 0.04564542E-01-0.04600304E-05-0.02513539E-08 0.04782211E-12 2 - 0.01242142E+06-0.03165238E+03 0.03534317E+02 0.01811272E+00 0.02394018E-05 3 --0.01080024E-06 0.04222725E-10 0.01509006E+06 0.01131138E+03 4 -H2CNO 103190C 1H 2N 1O 1G 0300.00 4000.00 1500.00 1 - 0.08485639E+02 0.02633277E-01-0.03017498E-05-0.08341916E-09 0.01593977E-12 2 - 0.01716434E+06-0.02052156E+03 0.01045856E+02 0.02126494E+00-0.01962754E-03 3 - 0.09659592E-07-0.01941069E-10 0.01974611E+06 0.01919718E+03 4 -H2CNO2 103190C 1H 2N 1O 2G 0300.00 4000.00 1500.00 1 - 0.01127481E+03 0.02584711E-01-0.03934331E-05-0.05614969E-09 0.01392400E-12 2 - 0.01360470E+06-0.03461951E+03 0.01165696E+02 0.02890490E+00-0.02817663E-03 3 - 0.01387569E-06-0.02727595E-10 0.01694546E+06 0.01888293E+03 4 -H2CONO 103190C 1H 2N 1O 2G 0300.00 4000.00 1500.00 1 - 0.01075754E+03 0.02983288E-01-0.04123564E-05-0.08096724E-09 0.01720195E-12 2 - 0.01230253E+06-0.02976009E+03 0.02120026E+02 0.02709056E+00-0.02799616E-03 3 - 0.01479145E-06-0.03074997E-10 0.01504327E+06 0.01546092E+03 4 -H2GAET 62987GA 1C 2H 7 G 0300.00 1500.00 0600.00 1 - 0.07187273E+02 0.01867211E+00 0.06156157E-05-0.06027764E-07 0.01797524E-10 2 --0.04232757E+05-0.04686699E+02 0.04124020E+01 0.03972972E+00 0.07979140E-04 3 --0.08059234E-06 0.06040387E-09-0.02983932E+05 0.02816148E+03 4 -H2GAME 62987GA 1C 1H 5 G 0300.00 1500.00 0600.00 1 - 0.05831604E+02 0.01222872E+00 0.03033669E-05-0.03956941E-07 0.01225452E-10 2 - 0.05189255E+05-0.04446614E+02 0.05251130E+01 0.02904695E+00 0.04844148E-04 3 --0.06097646E-06 0.04672763E-09 0.06158712E+05 0.02122149E+03 4 -H2NF 42489H 2N 1F 1 G 0300.00 3000.00 1000.00 1 - 0.04143658E+02 0.03805135E-01-0.02771153E-05-0.03589717E-08 0.07589549E-12 2 --0.04891486E+05 0.02309362E+02 0.02597863E+02 0.05882104E-01 0.04938351E-05 3 --0.01948600E-07 0.03634003E-11-0.04301253E+05 0.01098289E+03 4 -H2NNO 103190H 2N 2O 1 G 0300.00 4000.00 1500.00 1 - 0.07759737E+02 0.03025701E-01-0.02888916E-05-0.01262990E-08 0.02195026E-12 2 - 0.05894193E+05-0.01647713E+03 0.02088916E+02 0.01684997E+00-0.01428977E-03 3 - 0.06830147E-07-0.01368985E-10 0.07907340E+05 0.01394381E+03 4 -H2NO 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 - 0.05673346E+02 0.02298837E-01-0.01774446E-05-0.01103482E-08 0.01859762E-12 2 - 0.05569325E+05-0.06153540E+02 0.02530590E+02 0.08596035E-01-0.05471030E-04 3 - 0.02276249E-07-0.04648073E-11 0.06868030E+05 0.01126651E+03 4 -H2NOH 103190H 3N 1O 1 G 0300.00 4000.00 1500.00 1 - 0.06764633E+02 0.03047036E-01-0.02777798E-05-0.01250487E-08 0.02191094E-12 2 --0.09026701E+05-0.01269845E+03 0.01407003E+02 0.01658498E+00-0.01463594E-03 3 - 0.07318354E-07-0.01511897E-10-0.07158596E+05 0.01589649E+03 4 -H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 - 0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2 --0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 - 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4 -H2O(L) 120186H 2O 1 L 0273.15 1000.00 1000.00 1 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.00000000E+00 0.00000000E+00 0.01271278E+03-0.01766279E+00-0.02255666E-03 3 - 0.02082091E-05-0.02407861E-08-0.03748320E+06-0.05911535E+03 4 -H2O(S) 120186H 2O 1 S 0200.00 0273.15 0273.15 1 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.00000000E+00 0.00000000E+00-0.03926933E+00 0.01692042E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.03594958E+06 0.05693378E+01 4 -H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 - 0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2 --0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3 --0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4 -H2S 121286H 2S 1 G 0300.00 5000.00 1000.00 1 - 0.02883147E+02 0.03827835E-01-0.01423398E-04 0.02497999E-08-0.01660273E-12 2 --0.03480743E+05 0.07258162E+02 0.03071029E+02 0.05578261E-01-0.01030967E-03 3 - 0.01201953E-06-0.04838370E-10-0.03559826E+05 0.05935226E+02 4 -H2SI(CH3)2 61991H 8C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01362000E+03 0.01024457E+00-0.01528107E-05-0.01329179E-07 0.02717974E-11 2 --0.01781386E+06-0.04695844E+03 0.02005893E+02 0.03638380E+00-0.02273374E-03 3 - 0.07691266E-07-0.01156681E-10-0.01364280E+06 0.01583265E+03 4 -H2SI(CH3)CH2 61991H 7C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01388829E+03 0.07937538E-01-0.01559644E-05-0.09324826E-08 0.01847251E-11 2 - 0.06767195E+05-0.04464997E+03 0.01980449E+02 0.03727036E+00-0.02944759E-03 3 - 0.01312558E-06-0.02507859E-10 0.01087973E+06 0.01898102E+03 4 -H2SI(NH2)2 22790SI 1H 6N 2 G 0300.00 4000.00 1000.00 1 - 0.01302179E+03 0.06465444E-01-0.05816746E-05-0.03484493E-08 0.06340675E-12 2 --0.02357071E+06-0.04132570E+03 0.05615307E+02 0.02079854E+00-0.09999530E-05 3 --0.01288525E-06 0.06091866E-10-0.02126283E+06-0.01615658E+02 4 -H2SIC 61991H 2C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.07319671E+02 0.01729952E-01-0.01346466E-05-0.01450487E-08 0.03000643E-12 2 - 0.08125478E+06-0.01320432E+03 0.02408167E+02 0.01437372E+00-0.01331203E-03 3 - 0.06387472E-07-0.01244523E-10 0.08289031E+06 0.01283748E+03 4 -H2SICCH 61991H 3C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01091422E+03 0.03001577E-01-0.01622344E-05-0.02466767E-08 0.04595260E-12 2 - 0.04137118E+06-0.03153165E+03 0.02952641E+02 0.02407857E+00-0.02313898E-03 3 - 0.01172227E-06-0.02393835E-10 0.04400800E+06 0.01054929E+03 4 -H2SICH 61991H 3C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.08489276E+02 0.02348812E-01-0.01091163E-05-0.02027972E-08 0.03759264E-12 2 - 0.04973382E+06-0.01845097E+03 0.03442743E+02 0.01542521E+00-0.01429096E-03 3 - 0.07252204E-07-0.01507009E-10 0.05145786E+06 0.08363421E+02 4 -H2SICH2 61991H 4C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.09303939E+02 0.04006038E-01-0.09702324E-06-0.03997739E-08 0.07350215E-12 2 - 0.01649066E+06-0.02623845E+03 0.01049782E+02 0.02562277E+00-0.02324392E-03 3 - 0.01142315E-06-0.02295441E-10 0.01922778E+06 0.01743860E+03 4 -H2SICH3 61991H 5C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.08991115E+02 0.06006339E-01-0.01118591E-05-0.07745983E-08 0.01594429E-11 2 - 0.01270233E+06-0.02218700E+03 0.02094419E+02 0.02127010E+00-0.01294390E-03 3 - 0.04156964E-07-0.05854213E-11 0.01520143E+06 0.01518517E+03 4 -H2SIN 22790H 2SI 1N 1 G 0300.00 4000.00 1000.00 1 - 0.06826533E+02 0.02125460E-01-0.02343132E-05-0.01166339E-08 0.02277273E-12 2 - 0.07253673E+06-0.01052162E+03 0.03549344E+02 0.07311005E-01 0.03249026E-05 3 --0.03682945E-07 0.01121511E-10 0.07370656E+06 0.07565329E+02 4 -H2SINH 42489SI 1N 1H 3 G 0300.00 3000.00 1000.00 1 - 0.06588295E+02 0.04903194E-01-0.04944720E-05-0.05014630E-08 0.01139470E-11 2 - 0.01809794E+06-0.09522970E+02 0.02822196E+02 0.01245518E+00-0.08350819E-05 3 --0.07411814E-07 0.03579019E-10 0.01923616E+06 0.01054783E+03 4 -H2SINH2 42489SI 1N 1H 4 G 0300.00 3000.00 1000.00 1 - 0.07392047E+02 0.05476841E-01-0.04453276E-05-0.05236661E-08 0.01138390E-11 2 - 0.01136858E+06-0.01138050E+03 0.04053223E+02 0.01182231E+00-0.04348128E-05 3 --0.06225818E-07 0.02798829E-10 0.01241971E+06 0.06562033E+02 4 -H2SINH3 121386SI 1H 5N 1 G 0300.00 4000.00 1000.00 1 - 0.08711392E+02 0.05909106E-01-0.05436615E-05-0.03248350E-08 0.05960257E-12 2 - 0.08441694E+05-0.01933470E+03 0.04269730E+02 0.01125224E+00 0.01951722E-04 3 --0.03578373E-07-0.08372202E-12 0.01022204E+06 0.05876736E+02 4 -H2SISIH2 42489SI 2H 4 G 0300.00 3000.00 1000.00 1 - 0.08986817E+02 0.05405047E-01-0.05214022E-05-0.05313742E-08 0.01188727E-11 2 - 0.02832748E+06-0.02004478E+03 0.05133186E+02 0.01252855E+00-0.04620421E-05 3 --0.06606075E-07 0.02864345E-10 0.02956915E+06 0.07605133E+01 4 -H3ASGAET3 62987AS 1GA 1C 6H 18G 0300.00 1500.00 0600.00 1 - 0.08508501E+02 0.05632369E+00 0.02524140E-04-0.01861451E-06 0.05372403E-10 2 --0.01085517E+06-0.03399858E+02-0.08974745E+02 0.01090516E+01 0.02811457E-03 3 --0.02195513E-05 0.01599734E-08-0.07592761E+05 0.08165459E+03 4 -H3ASGAME3 62987AS 1GA 1C 3H 12G 0300.00 1500.00 0600.00 1 - 0.01125499E+03 0.03159753E+00 0.01177904E-04-0.01013352E-06 0.02947356E-10 2 --0.07280344E+05-0.02238730E+03 0.01267161E+02 0.06214586E+00 0.01385631E-03 3 --0.01220044E-05 0.08982019E-09-0.05425619E+05 0.02613306E+03 4 -H3CONHO 103190C 1H 4N 1O 2G 0300.00 4000.00 1500.00 1 - 0.01249270E+03 0.04773900E-01-0.04717255E-05-0.01987935E-08 0.03599460E-12 2 --0.02354754E+05-0.03945442E+03 0.01930733E+02 0.02865910E+00-0.02313063E-03 3 - 0.01068402E-06-0.02139376E-10 0.01638891E+05 0.01796108E+03 4 -H3SIC 61991H 3C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.08536022E+02 0.02944748E-01-0.01752614E-05-0.03061316E-08 0.06463710E-12 2 - 0.07066730E+06-0.02041360E+03 0.01037017E+02 0.02192253E+00-0.01926062E-03 3 - 0.08725014E-07-0.01615505E-10 0.07315849E+06 0.01939904E+03 4 -H3SICCH 61991H 4C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01193845E+03 0.04298239E-01-0.01882154E-05-0.04212272E-08 0.08245783E-12 2 - 0.02161639E+06-0.03978125E+03 0.01692389E+02 0.03078862E+00-0.02808630E-03 3 - 0.01359918E-06-0.02690423E-10 0.02503587E+06 0.01453670E+03 4 -H3SICH 61991H 4C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.09747808E+02 0.03532863E-01-0.01540271E-05-0.03539077E-08 0.06992248E-12 2 - 0.04253036E+06-0.02504347E+03 0.01710027E+02 0.02413212E+00-0.02164005E-03 3 - 0.01035470E-06-0.02035579E-10 0.04522928E+06 0.01762908E+03 4 -H3SICH2 61991H 5C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.01050164E+03 0.04907525E-01-0.01523178E-05-0.05436598E-08 0.01082455E-11 2 - 0.01632252E+06-0.02911264E+03 0.01199673E+02 0.02828259E+00-0.02394311E-03 3 - 0.01103518E-06-0.02125819E-10 0.01948167E+06 0.02041804E+03 4 -H3SICH3 61991H 6C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.01022214E+03 0.07221275E-01-0.01482544E-05-0.09419140E-08 0.01956175E-11 2 --0.08301660E+05-0.03163487E+03 0.01240228E+02 0.02729962E+00-0.01707597E-03 3 - 0.05502474E-07-0.07521465E-11-0.05090007E+05 0.01692759E+03 4 -H3SIN 22790H 3SI 1N 1 G 0300.00 4000.00 1000.00 1 - 0.07964213E+02 0.03355633E-01-0.03579695E-05-0.01889818E-08 0.03650912E-12 2 - 0.01148697E+07-0.01924110E+03 0.02790629E+02 0.01134566E+00 0.08321879E-05 3 --0.05845045E-07 0.01685969E-10 0.01167357E+07 0.09384630E+02 4 -H3SINH 42489SI 1N 1H 4 G 0300.00 3000.00 1000.00 1 - 0.07697340E+02 0.05657943E-01-0.05209306E-05-0.05617966E-08 0.01263502E-11 2 - 0.02282005E+06-0.01330379E+03 0.02778390E+02 0.01510711E+00-0.06734261E-05 3 --0.08928515E-07 0.04115347E-10 0.02435913E+06 0.01309386E+03 4 -H3SISIH 111191H 4SI 2 G 0300.00 4000.00 1500.00 1 - 0.01127202E+03 0.02538145E-01-0.02998472E-05-0.09465367E-09 0.01855053E-12 2 - 0.03297169E+06-0.03264598E+03 0.03698707E+02 0.01870180E+00-0.01430704E-03 3 - 0.06005836E-07-0.01116293E-10 0.03590825E+06 0.08825191E+02 4 -H3SISIH3 42489SI 2H 6 G 0300.00 3000.00 1000.00 1 - 0.01068273E+03 0.08221416E-01-0.08096035E-05-0.08337975E-08 0.01908205E-11 2 - 0.05316920E+05-0.03082188E+03 0.03898290E+02 0.01977415E+00 0.01791014E-05 3 --0.01033168E-06 0.03931699E-10 0.07621719E+05 0.06227022E+02 4 -HALME 62987AL 1C 1H 4 G 0300.00 1500.00 0600.00 1 - 0.04812273E+02 0.01029645E+00 0.02582808E-05-0.03323597E-07 0.09884584E-11 2 - 0.01176673E+06 0.09557062E+01 0.01118789E+02 0.02180038E+00 0.04120785E-04 3 --0.04366690E-06 0.03273825E-09 0.01244736E+06 0.01886107E+03 4 -HALME2 62987AL 1C 2H 7 G 0300.00 1500.00 0600.00 1 - 0.05705172E+02 0.01924317E+00 0.06377855E-05-0.06346800E-07 0.01896800E-10 2 --0.06049865E+05-0.06331378E+01-0.01494261E+02 0.04158568E+00 0.08686772E-04 3 --0.08604142E-06 0.06447653E-09-0.04722517E+05 0.03427725E+03 4 -HASALME 62987AS 1AL 1C 1H 4G 0300.00 1500.00 0600.00 1 - 0.06956539E+02 0.01061278E+00 0.02440154E-05-0.03297737E-07 0.01020004E-10 2 - 0.02582506E+06-0.08625792E+01 0.02544859E+02 0.02465795E+00 0.03677808E-04 3 --0.05008894E-06 0.03848384E-09 0.02663010E+06 0.02046859E+03 4 -HASGAET 62987AS 1GA 1C 2H 6G 0300.00 1500.00 0600.00 1 - 0.06336445E+02 0.02340603E+00 0.09066638E-05-0.07519059E-07 0.01828115E-10 2 - 0.03184605E+06 0.05812180E+02 0.05642724E+02 0.02296739E+00 0.01094867E-03 3 --0.02449038E-06 0.09602701E-10 0.03204718E+06 0.09675533E+02 4 -HASGAME 62987AS 1GA 1C 1H 4G 0300.00 1500.00 0600.00 1 - 0.07507970E+02 0.09277900E-01 0.01891932E-05-0.02769887E-07 0.07996070E-11 2 - 0.03253908E+06-0.01422608E+02 0.04859127E+02 0.01750423E+00 0.02831996E-04 3 --0.03107937E-06 0.02299468E-09 0.03302941E+06 0.01142952E+03 4 -HASME 62987AS 1C 1H 4 G 0300.00 1500.00 0600.00 1 - 0.05753261E+02 0.01841813E+00 0.07493313E-05-0.05919917E-07 0.01726247E-10 2 - 0.01880057E+06-0.05360325E+02-0.01575095E+01 0.03649094E+00 0.08332940E-04 3 --0.07234666E-06 0.05330928E-09 0.01989792E+06 0.02335316E+03 4 -HASME2 62987AS 1C 2H 7 G 0300.00 1500.00 0600.00 1 - 0.05850437E+02 0.01841766E+00 0.08066845E-05-0.05868715E-07 0.01726428E-10 2 - 0.06450535E+05 0.03909152E+01-0.02908405E+01 0.03729577E+00 0.08335855E-04 3 --0.07455611E-06 0.05527881E-09 0.07587766E+05 0.03020451E+03 4 -HCCCHCCH 101993H 3C 5 G 0300.00 4000.00 1400.00 1 - 0.01412247E+03 0.04593411E-01-0.03738175E-05-0.02574329E-08 0.04539160E-12 2 - 0.06249257E+06-0.04722335E+03 0.06854796E+02 0.01699404E+00-0.02582284E-04 3 --0.05488765E-07 0.02281481E-10 0.06515364E+06-0.07133854E+02 4 -HCCCL 40992H 1C 2CL 1 G 0300.00 4000.00 1500.00 1 - 0.07743241E+02 0.01618655E-01-0.02465935E-05-0.02909336E-09 0.07522752E-13 2 - 0.02472494E+06-0.01686593E+03 0.02969338E+02 0.01583152E+00-0.01787078E-03 3 - 0.01017728E-06-0.02231985E-10 0.02620733E+06 0.07906791E+02 4 -HCCHCCH 82489C 4H 3 G 0300.00 4000.00 1000.00 1 - 0.01075274E+03 0.05381153E-01-0.05549638E-05-0.03052266E-08 0.05761740E-12 2 - 0.06121419E+06-0.02973025E+03 0.04153882E+02 0.01726287E+00-0.02389374E-05 3 --0.01018700E-06 0.04340505E-10 0.06338071E+06 0.06036507E+02 4 -HCCO 32387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 - 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 - 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 --0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 -HCCOH 32387H 2C 2O 1 G 0300.00 4000.00 1000.00 1 - 0.07328324E+02 0.03336416E-01-0.03024705E-05-0.01781106E-08 0.03245168E-12 2 - 0.07598258E+05-0.01401214E+03 0.03899465E+02 0.09701075E-01-0.03119309E-05 3 --0.05537732E-07 0.02465732E-10 0.08701190E+05 0.04491875E+02 4 -HCCSICL2H 40992H 2C 2SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01480501E+03 0.02600965E-01-0.04631204E-05-0.02401379E-09 0.09812397E-13 2 --0.02163059E+06-0.04610236E+03 0.04846840E+02 0.03181717E+00-0.03572068E-03 3 - 0.01983339E-06-0.04248036E-10-0.01856223E+06 0.05613645E+02 4 -HCL 42189CL 1H 1 G 0300.00 5000.00 1000.00 1 - 0.02755335E+02 0.01473581E-01-0.04971254E-05 0.08108658E-09-0.05072063E-13 2 --0.01191806E+06 0.06515116E+02 0.03338534E+02 0.01268207E-01-0.03666917E-04 3 - 0.04703992E-07-0.01836011E-10-0.01213151E+06 0.03193555E+02 4 -HCL2SICH3 40992H 4C 1SI 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01459366E+03 0.04006211E-01-0.04818700E-05-0.01336338E-08 0.02648821E-12 2 --0.05346984E+06-0.04689795E+03 0.04155299E+02 0.02995026E+00-0.02799546E-03 3 - 0.01433046E-06-0.03013208E-10-0.04973616E+06 0.09051815E+02 4 -HCL2SISICL2H 40992H 2SI 2CL 4 G 0300.00 4000.00 1500.00 1 - 0.01863092E+03 0.01991871E-01-0.04703153E-05 0.02393378E-09 0.02997096E-13 2 --0.07983306E+06-0.05812192E+03 0.08215700E+02 0.03290751E+00-0.03764294E-03 3 - 0.02071053E-06-0.04369767E-10-0.07671145E+06-0.04245506E+02 4 -HCLCCCLO 40992H 1C 2 O 1CL 2G 0300.00 4000.00 1500.00 1 - 0.01282877E+03 0.02295631E-01-0.04601887E-05-0.02941710E-09 0.01148412E-12 2 --0.01481358E+06-0.03708152E+03 0.03082763E+02 0.03013466E+00-0.03298082E-03 3 - 0.01776354E-06-0.03720337E-10-0.01177928E+06 0.01372635E+03 4 -HCLCCHO 53090C 2H 2O 1CL 1G 0300.00 5000.00 1500.00 1 - 0.01228193E+03 0.02136310E-01-0.03756942E-05-0.01347374E-09 0.05834907E-13 2 --0.08447210E+05-0.03860056E+03 0.01544662E+02 0.02882431E+00-0.02921314E-03 3 - 0.01557811E-06-0.03358528E-10-0.04546644E+05 0.01905110E+03 4 -HCLSI(CH3)2 40992H 7C 2SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01779932E+03 0.06864497E-01-0.06677913E-05-0.02916791E-08 0.05251096E-12 2 --0.04235416E+06-0.06627844E+03 0.03428693E+02 0.03880542E+00-0.03118298E-03 3 - 0.01483918E-06-0.03097758E-10-0.03676770E+06 0.01220014E+03 4 -HCLSI(CH3)CH2 40992H 6C 2SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01684996E+03 0.05769153E-01-0.06362653E-05-0.02117805E-08 0.04004912E-12 2 --0.01692029E+06-0.05821970E+03 0.03518672E+02 0.03868692E+00-0.03578989E-03 3 - 0.01856940E-06-0.03976975E-10-0.01207708E+06 0.01340137E+03 4 -HCLSICH2 40992H 3C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01094639E+03 0.03063482E-01-0.04057563E-05-0.07933510E-09 0.01649546E-12 2 --0.03161099E+05-0.03101113E+03 0.02331473E+02 0.02712338E+00-0.02843577E-03 3 - 0.01542443E-06-0.03288710E-10-0.03745104E+04 0.01417701E+03 4 -HCLSICH3 40992H 4C 1SI 1CL 1G 0300.00 4000.00 1500.00 1 - 0.01183446E+03 0.03802168E-01-0.04054360E-05-0.01478932E-08 0.02756845E-12 2 --0.09669808E+05-0.03413556E+03 0.03061496E+02 0.02418432E+00-0.02072566E-03 3 - 0.01016711E-06-0.02124115E-10-0.06367089E+05 0.01342892E+03 4 -HCLSISI 40992H 1SI 2CL 1 G 0300.00 4000.00 1500.00 1 - 0.08766356E+02 0.08352699E-02-0.01828719E-05 0.04227080E-10 0.01924493E-13 2 - 0.03066829E+06-0.01515527E+03 0.05006777E+02 0.01170423E+00-0.01308663E-03 3 - 0.07173085E-07-0.01520111E-10 0.03183531E+06 0.04414009E+02 4 -HCN 110193H 1C 1N 1 G 0300.00 4000.00 1000.00 1 - 0.03426457E+02 0.03924190E-01-0.01601138E-04 0.03161966E-08-0.02432850E-12 2 - 0.01485552E+06 0.03607795E+02 0.02417787E+02 0.09031856E-01-0.01107727E-03 3 - 0.07980141E-07-0.02311141E-10 0.01501044E+06 0.08222891E+02 4 -HCNH 41687C 1H 2N 1 G 0300.00 4000.00 1000.00 1 - 0.04923293E+02 0.03332897E-01-0.03370897E-05-0.01901619E-08 0.03531825E-12 2 - 0.03132669E+06-0.01632509E+02 0.02759456E+02 0.06103387E-01 0.07713149E-05 3 --0.02063094E-07 0.01931920E-11 0.03217247E+06 0.01057489E+03 4 -HCNO 120186H 1C 1N 1O 1G 0250.00 4000.00 1000.00 1 - 0.06692412E+02 0.02368360E-01-0.02371510E-05-0.01275503E-08 0.02407137E-12 2 - 0.01694737E+06-0.01245434E+03 0.03184859E+02 0.09752316E-01-0.01280203E-04 3 --0.06163104E-07 0.03226275E-10 0.01797907E+06 0.06123844E+02 4 -HCO 121286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03557271E+02 0.03345573E-01-0.01335006E-04 0.02470573E-08-0.01713851E-12 2 - 0.03916324E+05 0.05552299E+02 0.02898330E+02 0.06199147E-01-0.09623084E-04 3 - 0.01089825E-06-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 -HCO+ 121286H 1C 1O 1E -1G 0300.00 5000.00 1000.00 1 - 0.03692074E+02 0.03454732E-01-0.01316524E-04 0.02323551E-08-0.01554132E-12 2 - 0.09890941E+06 0.02330722E+02 0.02496483E+02 0.08690658E-01-0.01060445E-03 3 - 0.07882791E-07-0.02418385E-10 0.09915097E+06 0.08048178E+02 4 -HCOOH 103190C 1H 2O 2 G 0300.00 4000.00 1500.00 1 - 0.07959698E+02 0.03024532E-01-0.03434242E-05-0.01326767E-08 0.02520240E-12 2 --0.05027445E+06-0.01872208E+03 0.09326031E+01 0.01891002E+00-0.01554964E-03 3 - 0.07290031E-07-0.01483695E-10-0.04760071E+06 0.01950653E+03 4 -HE 120186HE 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 -HE+ 120186HE 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.02853427E+07 0.01608405E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.02853427E+07 0.01608405E+02 4 -HF 121286H 1F 1 G 0300.00 5000.00 1000.00 1 - 0.02956767E+02 0.07721015E-02-0.09899833E-06-0.04993521E-10 0.01429331E-13 2 --0.03361061E+06 0.04011673E+02 0.03431841E+02 0.04404166E-02-0.08828452E-05 3 - 0.06574516E-08-0.02055910E-12-0.03381977E+06 0.01238270E+02 4 -HG2BR2(S) 81292BR 2HG 2 S 0300.00 1500.00 1000.00 1 - 0.01131527E+03 0.05176237E-01-0.09149018E-05-0.01774353E-07 0.08208311E-11 2 --0.02812664E+06-0.03960847E+03 0.09176256E+02 0.01716637E+00-0.02379101E-03 3 - 0.01656353E-06-0.04492058E-10-0.02787921E+06-0.03016915E+03 4 -HG2CL2(S) 81292CL 2HG 2 S 0300.00 1500.00 1000.00 1 - 0.01170237E+03 0.03242224E-01-0.01018772E-05-0.03745899E-08 0.04682208E-12 2 --0.03555571E+06-0.04461773E+03 0.01002375E+03 0.01031694E+00-0.01160577E-03 3 - 0.08123549E-07-0.02343515E-10-0.03522627E+06-0.03658009E+03 4 -HG2F2(S) 81292F 2HG 2 S 0300.00 1500.00 1000.00 1 - 0.01156086E+03 0.03513290E-01-0.04228193E-06-0.06265655E-08 0.01191005E-11 2 --0.06207291E+06-0.04780613E+03 0.01035013E+03 0.06139501E-01-0.03674693E-05 3 --0.03011902E-07 0.01414143E-10-0.06172955E+06-0.04143495E+03 4 -HG2I2(S) 81292HG 2I 2 S 0300.00 1500.00 1000.00 1 - 0.01104021E+03 0.05724188E-01-0.09515335E-05-0.02149612E-07 0.09793057E-11 2 --0.01777374E+06-0.03535439E+03 0.09788829E+02 0.01440390E+00-0.01844748E-03 3 - 0.01180869E-06-0.02911372E-10-0.01774167E+06-0.03032197E+03 4 -HGAET 62987GA 1C 2H 6 G 0300.00 1500.00 0600.00 1 - 0.06580152E+02 0.01610132E+00 0.05009546E-05-0.05185148E-07 0.01524085E-10 2 - 0.08765131E+05-0.04046067E+01 0.01163284E+02 0.03282213E+00 0.06765717E-04 3 --0.06509541E-06 0.04835807E-09 0.09767174E+05 0.02588269E+03 4 -HGAET2 62987GA 1C 4H 11 G 0300.00 1500.00 0600.00 1 - 0.06511306E+02 0.02819754E+00 0.01418751E-04-0.09000947E-07 0.02572894E-10 2 --0.04482180E+05 0.04709022E+02-0.01486576E+02 0.05217640E+00 0.01356342E-03 3 --0.01011982E-05 0.07319854E-09-0.02985242E+05 0.04364749E+03 4 -HGAME 62987GA 1C 1H 4 G 0300.00 1500.00 0600.00 1 - 0.05318279E+02 0.09490931E-01 0.02277164E-05-0.03005070E-07 0.09037830E-11 2 - 0.01253534E+06-0.01065710E+01 0.01784750E+02 0.02058861E+00 0.03548509E-04 3 --0.04111927E-06 0.03108978E-09 0.01318422E+06 0.01700702E+03 4 -HGAME2 62987GA 1C 2H 7 G 0300.00 1500.00 0600.00 1 - 0.06759398E+02 0.01426103E+00-0.01174024E-05-0.05001401E-07 0.01502785E-10 2 --0.01473265E+05-0.02967135E+02 0.09039155E+01 0.03264779E+00 0.05389244E-04 3 --0.06814504E-06 0.05150323E-09-0.03978242E+04 0.02539305E+03 4 -HGBR 81292BR 1HG 1 G 0300.00 5000.00 1000.00 1 - 0.04470182E+02 0.01740022E-02-0.01782286E-06 0.03639776E-10-0.02699461E-14 2 - 0.01118634E+06 0.07116504E+02 0.04325519E+02 0.06429246E-02-0.04527797E-05 3 - 0.04543436E-09 0.06863204E-12 0.01121730E+06 0.07833202E+02 4 -HGCL2 81292CL 2HG 1 G 0300.00 5000.00 1000.00 1 - 0.07251462E+02 0.03082143E-02-0.01447555E-05 0.02958294E-09-0.02201214E-13 2 --0.01981231E+06-0.06061846E+02 0.06249130E+02 0.03221573E-01-0.02109668E-04 3 --0.07713536E-08 0.08526178E-11-0.01958242E+06-0.01015613E+02 4 -HGCL2(S) 81292CL 2HG 1 S 0300.00 1500.00 1000.00 1 - 0.07750329E+02 0.03529253E-01 0.03886646E-06-0.08307839E-08 0.02781535E-11 2 --0.03009787E+06-0.02772331E+03 0.07611778E+02 0.05084911E-01-0.02887606E-04 3 - 0.09093899E-08 0.04734468E-12-0.03015054E+06-0.02738100E+03 4 -HGF2 81292F 2HG 1 G 0300.00 5000.00 1000.00 1 - 0.06970407E+02 0.06373497E-02-0.02938029E-05 0.05925826E-09-0.04366956E-13 2 --0.03751535E+06-0.08137829E+02 0.05155538E+02 0.05733727E-01-0.03667157E-04 3 --0.01223692E-07 0.01370429E-10-0.03707844E+06 0.01073098E+02 4 -HGF2(S) 81292F 2HG 1 S 0300.00 2000.00 1000.00 1 - 0.08322627E+02 0.02317361E-01 0.02103511E-05-0.09665973E-09 0.01631405E-12 2 --0.05342179E+06-0.03414006E+03 0.08250103E+02 0.02543387E-01-0.07218619E-06 3 - 0.08044224E-09-0.03175138E-12-0.05340276E+06-0.03377085E+03 4 -HGH 81292H 1HG 1 G 0300.00 5000.00 1000.00 1 - 0.03674353E+02 0.01116618E-01-0.03728888E-05 0.07077644E-09-0.04984356E-13 2 - 0.02745200E+06 0.04954799E+02 0.02859969E+02 0.03217363E-01-0.02993410E-04 3 - 0.02267118E-07-0.08671660E-11 0.02771287E+06 0.09273314E+02 4 -HGI 81292HG 1I 1 G 0300.00 5000.00 1000.00 1 - 0.04487935E+02 0.03041356E-02-0.07219846E-07 0.01468881E-10-0.01089820E-14 2 - 0.01470042E+06 0.08086309E+02 0.04411734E+02 0.05799910E-02-0.03475217E-05 3 - 0.01593090E-08-0.01730073E-12 0.01471610E+06 0.08458668E+02 4 -HGO 81292HG 1O 1 G 0300.00 5000.00 1000.00 1 - 0.04192036E+02 0.04176084E-02-0.01658976E-05 0.03318185E-09-0.02429647E-13 2 - 0.03713110E+05 0.04621457E+02 0.03235991E+02 0.03067171E-01-0.01992628E-04 3 --0.04378690E-08 0.06018341E-11 0.03950193E+05 0.09495331E+02 4 -HGO(S) 81292HG 1O 1 S 0300.00 1000.00 1000.00 1 - 0.07146808E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01350616E+06-0.03327734E+03 0.02854835E+02 0.01115052E+00-0.01160794E-03 3 - 0.06126729E-07-0.01377341E-10-0.01217635E+06-0.01067390E+03 4 -HMEGAET 62987GA 1C 3H 9 G 0300.00 1500.00 0600.00 1 - 0.07025463E+02 0.02564787E+00 0.09619100E-05-0.08403699E-07 0.02488960E-10 2 --0.01361377E+05-0.03319484E+02-0.02079143E+02 0.05373076E+00 0.01181036E-03 3 --0.01099855E-05 0.08189554E-09 0.03216961E+04 0.04086070E+03 4 -HN(OH)2 103190H 3N 1O 2 G 0300.00 4000.00 1500.00 1 - 0.09963640E+02 0.02864737E-01-0.03812930E-05-0.07443356E-09 0.01610124E-12 2 --0.01662184E+06-0.02871770E+03 0.03244199E+01 0.02850544E+00-0.02753934E-03 3 - 0.01337294E-06-0.02571777E-10-0.01354499E+06 0.02201480E+03 4 -HN3 82687H 1N 3 G 0300.00 4000.00 1000.00 1 - 0.06023015E+02 0.02454362E-01-0.02404279E-05-0.01322973E-08 0.02474146E-12 2 - 0.03394051E+06-0.07015537E+02 0.03621003E+02 0.06030785E-01 0.04054460E-05 3 --0.02545271E-07 0.06174280E-11 0.03482373E+06 0.06333769E+02 4 -HNC 92392H 1C 1N 1 G 0300.00 5000.00 1500.00 1 - 0.05283464E+02 0.01092476E-01-0.01170865E-05-0.02308672E-09 0.03950673E-13 2 - 0.02012958E+06-0.06388218E+02 0.03592377E+02 0.05561340E-01-0.05936823E-04 3 - 0.03782329E-07-0.09365092E-11 0.02079803E+06 0.02732160E+02 4 -HNCN 62790C 1H 1N 2 G 0300.00 4000.00 1500.00 1 - 0.07251951E+02 0.01587363E-01-0.01995579E-05-0.04841944E-09 0.09908280E-13 2 - 0.03563666E+06-0.01312080E+03 0.02951908E+02 0.01245028E+00-0.01161611E-03 3 - 0.05786108E-07-0.01175004E-10 0.03712483E+06 0.09811426E+02 4 -HNCNH 62790C 1H 2N 2 G 0300.00 4000.00 1500.00 1 - 0.08374143E+02 0.02366143E-01-0.03502324E-05-0.04391102E-09 0.01096859E-12 2 - 0.01461088E+06-0.02107393E+03 0.01001985E+02 0.02464016E+00-0.02759770E-03 3 - 0.01532472E-06-0.03268280E-10 0.01679368E+06 0.01694325E+03 4 -HNCO 110193H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 - 0.06545307E+02 0.01965760E-01-0.01562664E-05-0.01074318E-08 0.01874680E-12 2 --0.01664773E+06-0.01003880E+03 0.03858467E+02 0.06390342E-01-0.09016628E-05 3 --0.01898224E-07 0.07651380E-11-0.01562343E+06 0.04882493E+02 4 -HNF 42489H 1N 1F 1 G 0300.00 3000.00 1000.00 1 - 0.04133219E+02 0.01912057E-01-0.01625330E-05-0.01726461E-08 0.03743691E-12 2 - 0.01467052E+06 0.03292122E+02 0.03249761E+02 0.03261818E-01 0.04355642E-06 3 --0.01100277E-07 0.02926757E-11 0.01499126E+06 0.08187434E+02 4 -HNF2 42489H 1N 1F 2 G 0300.00 3000.00 1000.00 1 - 0.05704866E+02 0.03049897E-01-0.02826803E-05-0.02923185E-08 0.06551055E-12 2 --0.09107488E+05-0.03941332E+02 0.02572812E+02 0.08762144E-01-0.02326921E-05 3 --0.05000826E-07 0.02143838E-10-0.08086760E+05 0.01300681E+03 4 -HNNHO 103190H 2N 2O 1 G 0300.00 4000.00 1500.00 1 - 0.07462348E+02 0.03113521E-01-0.02614534E-05-0.01394601E-08 0.02363352E-12 2 - 0.07517607E+05-0.01619293E+03 0.07974964E+01 0.01693171E+00-0.01141086E-03 3 - 0.04201242E-07-0.06926417E-11 0.01010665E+06 0.02038765E+03 4 -HNNO 103190H 1N 2O 1 G 0300.00 4000.00 1500.00 1 - 0.06991217E+02 0.01875970E-01-0.02124584E-05-0.06710472E-09 0.01230508E-12 2 - 0.02497566E+06-0.01123523E+03 0.02238298E+02 0.01359200E+00-0.01179873E-03 3 - 0.05392971E-07-0.01010859E-10 0.02660259E+06 0.01413679E+03 4 -HNNONO 10891H 1N 3O 2 G 0300.00 4000.00 1500.00 1 - 0.01246747E+03 0.02018438E-01-0.03674474E-05-0.03459117E-09 0.01090810E-12 2 - 0.02452278E+06-0.03868309E+03 0.02642670E+02 0.02625418E+00-0.02477878E-03 3 - 0.01184374E-06-0.02298757E-10 0.02793182E+06 0.01383705E+03 4 -HNO 121286H 1N 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03615144E+02 0.03212486E-01-0.01260337E-04 0.02267298E-08-0.01536236E-12 2 - 0.01066191E+06 0.04810264E+02 0.02784403E+02 0.06609646E-01-0.09300223E-04 3 - 0.09437980E-07-0.03753146E-10 0.01091878E+06 0.09035629E+02 4 -HNO2 103190H 1N 1O 2 G 0300.00 4000.00 1500.00 1 - 0.06479630E+02 0.01995274E-01-0.01740387E-05-0.09695872E-09 0.01701480E-12 2 --0.09999271E+05-0.01067286E+03 0.01934838E+02 0.01010036E+00-0.04964616E-04 3 - 0.08701120E-08-0.02324135E-13-0.08105484E+05 0.01473250E+03 4 -HNO3 121286H 1N 1O 3 G 0300.00 5000.00 1000.00 1 - 0.07003845E+02 0.05811493E-01-0.02333789E-04 0.04288814E-08-0.02959385E-12 2 --0.01889952E+06-0.01047863E+03 0.01353185E+02 0.02220025E+00-0.01978812E-03 3 - 0.08773908E-07-0.01658384E-10-0.01738563E+06 0.01851868E+03 4 -HNOH 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 - 0.06396134E+02 0.01821067E-01-0.01870892E-05-0.07844472E-09 0.01444855E-12 2 - 0.07859615E+05-0.01040479E+03 0.02125274E+02 0.01066282E+00-0.07602589E-04 3 - 0.03081642E-07-0.05726498E-11 0.09553544E+05 0.01309672E+03 4 -HO2 20387H 1O 2 G 0300.00 5000.00 1000.00 1 - 0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841165E-13 2 --0.01579727E+04 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3 - 0.02354192E-07-0.08089024E-11 0.01762274E+04 0.09222724E+02 4 -HOCH2OH 103190C 1H 4O 2 G 0300.00 4000.00 1500.00 1 - 0.01089048E+03 0.04000443E-01-0.04729597E-05-0.01295970E-08 0.02552658E-12 2 --0.05347440E+06-0.03540623E+03-0.06548874E+01 0.03377715E+00-0.03157595E-03 3 - 0.01532216E-06-0.02994259E-10-0.04963411E+06 0.02579207E+03 4 -HOCL 40992H 1 O 1CL 1 G 0300.00 4000.00 1500.00 1 - 0.04953150E+02 0.01100053E-01-0.01256296E-05-0.03349951E-09 0.06464506E-13 2 --0.01114737E+06-0.06838384E+01 0.02861399E+02 0.07134484E-01-0.07311028E-04 3 - 0.03980236E-07-0.08506421E-11-0.01049306E+06 0.01021485E+03 4 -HOCN 110193H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 - 0.06022112E+02 0.01929530E-01-0.01455029E-05-0.01045811E-08 0.01794814E-12 2 --0.04040321E+05-0.05866433E+02 0.03789424E+02 0.05387981E-01-0.06518270E-05 3 --0.01420164E-07 0.05367969E-11-0.03135335E+05 0.06667052E+02 4 -HOCO 103190C 1H 1O 2 G 0300.00 4000.00 1500.00 1 - 0.07517634E+02 0.01259029E-01-0.01910901E-05-0.03136391E-09 0.07547673E-13 2 --0.02634121E+06-0.01448392E+03 0.02285122E+02 0.01351435E+00-0.01160407E-03 3 - 0.05047011E-07-0.09032231E-11-0.02448416E+06 0.01367874E+03 4 -HONO 31787H 1N 1O 2 G 0300.00 5000.00 1000.00 1 - 0.05486893E+02 0.04218065E-01-0.01649143E-04 0.02971877E-08-0.02021148E-12 2 --0.01126865E+06-0.02997002E+02 0.02290413E+02 0.01409922E+00-0.01367872E-03 3 - 0.07498780E-07-0.01876905E-10-0.01043195E+06 0.01328077E+03 4 -HONO2 103190H 1N 1O 3 G 0300.00 4000.00 1500.00 1 - 0.09756148E+02 0.01900948E-01-0.03240020E-05-0.03976639E-09 0.01100334E-12 2 --0.01942244E+06-0.02690023E+03 0.07877668E+01 0.02382329E+00-0.02205964E-03 3 - 0.01034048E-06-0.01972857E-10-0.01630442E+06 0.02108964E+03 4 -HSI(CH3)2 61991H 7C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01220942E+03 0.09173338E-01-0.01186653E-05-0.01188590E-07 0.02418110E-11 2 - 0.03781464E+05-0.03668250E+03 0.02568267E+02 0.03071446E+00-0.01863911E-03 3 - 0.06210373E-07-0.09376544E-11 0.07271919E+05 0.01551808E+03 4 -HSI(CH3)2CH2 61991H 9C 3SI 1 G 0300.00 2500.00 1500.00 1 - 0.01723999E+03 0.01101475E+00-0.01546410E-05-0.01338650E-07 0.02653453E-11 2 --0.02842083E+05-0.06077749E+03 0.03367732E+02 0.04430759E+00-0.03246598E-03 3 - 0.01379387E-06-0.02586752E-10 0.02041653E+05 0.01367000E+03 4 -HSI(CH3)3 61991H 10C 3SI 1 G 0300.00 2500.00 1500.00 1 - 0.01689903E+03 0.01338224E+00-0.01538243E-05-0.01746233E-07 0.03550375E-11 2 --0.02740327E+06-0.06121112E+03 0.03224459E+02 0.04373614E+00-0.02597404E-03 3 - 0.08415742E-07-0.01236561E-10-0.02243583E+06 0.01289306E+03 4 -HSI(NH2)2 22790SI 1H 5N 2 G 0300.00 4000.00 1000.00 1 - 0.01171677E+03 0.05339021E-01-0.04667824E-05-0.02824087E-08 0.05080916E-12 2 --0.01264169E+05-0.03245118E+03 0.06289699E+02 0.01675060E+00-0.01520878E-04 3 --0.01070065E-06 0.05538641E-10 0.03154771E+04-0.03746008E+02 4 -HSI(NH2)3 22790SI 1H 7N 3 G 0300.00 4000.00 1000.00 1 - 0.01661406E+03 0.07395874E-01-0.06440010E-05-0.03918887E-08 0.07045959E-12 2 --0.03859547E+06-0.05865318E+03 0.07070983E+02 0.02754435E+00-0.02603669E-04 3 --0.01874567E-06 0.09778511E-10-0.03582658E+06-0.08209675E+02 4 -HSIC 61991H 1C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.05849544E+02 0.07628346E-02-0.09974130E-06-0.03811586E-09 0.08581471E-13 2 - 0.09097438E+06-0.04862062E+02 0.03761288E+02 0.06108070E-01-0.05721172E-04 3 - 0.02805116E-07-0.05597709E-11 0.09168219E+06 0.06236756E+02 4 -HSICCH 61991H 2C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.09098096E+02 0.02292999E-01-0.01278589E-05-0.01869017E-08 0.03514532E-12 2 - 0.04933532E+06-0.02153271E+03 0.03799881E+02 0.01633703E+00-0.01551299E-03 3 - 0.07880591E-07-0.01619982E-10 0.05109468E+06 0.06475363E+02 4 -HSICH2 61991H 3C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.08641686E+02 0.02535259E-01-0.01532829E-05-0.02418416E-08 0.04870000E-12 2 - 0.03962671E+06-0.02128790E+03 0.02376883E+02 0.01822864E+00-0.01641260E-03 3 - 0.07937691E-07-0.01590356E-10 0.04179768E+06 0.01215211E+03 4 -HSICH3 61991H 4C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.07578257E+02 0.05000398E-01-0.08706991E-06-0.06516750E-08 0.01344446E-11 2 - 0.02138075E+06-0.01438961E+03 0.02658293E+02 0.01547950E+00-0.08319889E-04 3 - 0.02184355E-07-0.02302844E-11 0.02319822E+06 0.01240552E+03 4 -HSICL 121986SI 1H 1CL 1 G 0300.00 2000.00 1000.00 1 - 0.04900628E+02 0.01981752E-01-0.03634647E-05-0.02285211E-08 0.07633527E-12 2 - 0.06914634E+05 0.01377004E+02 0.03072748E+02 0.09057843E-01-0.01159134E-03 3 - 0.08310477E-07-0.02483000E-10 0.07324210E+05 0.01033490E+03 4 -HSIN 22790H 1SI 1N 1 G 0300.00 4000.00 1000.00 1 - 0.05746590E+02 0.01167119E-01-0.01360742E-05-0.05908617E-09 0.01174696E-12 2 - 0.04484671E+06-0.05931788E+02 0.04865176E+02 0.01775119E-01 0.04890870E-05 3 - 0.03922383E-08-0.07913276E-11 0.04526353E+06-0.07134509E+01 4 -HSINH 42489SI 1H 2N 1 G 0300.00 3000.00 1000.00 1 - 0.06493435E+02 0.02567980E-01-0.03126526E-05-0.02577467E-08 0.06216479E-12 2 - 0.04035934E+06-0.07830112E+02 0.03566343E+02 0.08446736E-01-0.07699952E-05 3 --0.05270970E-07 0.02581065E-10 0.04124904E+06 0.07780791E+02 4 -HSINH2 42489SI 1N 1H 3 G 0300.00 3000.00 1000.00 1 - 0.06177894E+02 0.04689964E-01-0.03583294E-05-0.04457980E-08 0.09379187E-12 2 - 0.01091277E+06-0.07006672E+02 0.02716144E+02 0.01204278E+00-0.09827195E-05 3 --0.07408477E-07 0.03789792E-10 0.01190771E+06 0.01126252E+03 4 -HSISICL 40992H 1SI 2CL 1 G 0300.00 4000.00 1500.00 1 - 0.09242357E+02 0.07265211E-02-0.02039730E-05-0.03559737E-10 0.04236577E-13 2 - 0.03651789E+06-0.01714597E+03 0.05753464E+02 0.01000321E+00-0.01097056E-03 3 - 0.06117942E-07-0.01351102E-10 0.03773825E+06 0.01395110E+02 4 -I*C3H7 120186C 3H 7 G 0300.00 5000.00 1000.00 1 - 0.08063369E+02 0.01574488E+00-0.05182392E-04 0.07477245E-08-0.03854422E-12 2 - 0.05313871E+05-0.02192647E+03 0.01713300E+02 0.02542616E+00 0.01580808E-04 3 --0.01821286E-06 0.08827710E-10 0.07535809E+05 0.01297901E+03 4 -K 81092K 1 G 0300.00 5000.00 1000.00 1 - 0.02563720E+02-0.01453656E-02 0.01223794E-05-0.05337797E-09 0.01196251E-12 2 - 0.09958933E+05 0.04689090E+02 0.02599395E+02-0.06665192E-02 0.01537419E-04 3 --0.01462701E-07 0.04917226E-11 0.09968534E+05 0.04606125E+02 4 -K(L) 81092K 1 L 0300.00 2000.00 1000.00 1 - 0.03274152E+02-0.08858241E-03 0.03862458E-05 0.01524701E-08-0.07158116E-12 2 --0.05365253E+04-0.09686786E+02 0.04883188E+02-0.05109876E-01 0.08368289E-04 3 --0.07183867E-07 0.02694974E-10-0.01014822E+05-0.01801753E+03 4 -K+ 81092K 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02500252E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.06110476E+06 0.04335097E+02 0.02500252E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.06110476E+06 0.04335097E+02 4 -K2 81092K 2 G 0300.00 5000.00 1000.00 1 - 0.04493744E+02 0.02561175E-02-0.03738461E-07 0.07392168E-11-0.05314252E-15 2 - 0.01393386E+06 0.04344696E+02 0.04445378E+02 0.04507960E-02-0.02923572E-05 3 - 0.01874060E-08-0.04441270E-12 0.01394330E+06 0.04577300E+02 4 -K2B4O7(S) 81292B 4K 2O 7 S 0300.00 2000.00 1000.00 1 - 0.02241821E+03 0.01632758E+00-0.03423961E-04-0.01996427E-07 0.07329643E-11 2 --0.04092750E+07-0.01095459E+04-0.02998519E+02 0.01131803E+01-0.01363625E-02 3 - 0.07498933E-06-0.01475027E-09-0.04041216E+07 0.01385206E+03 4 -K2B6O10(S) 81292B 6K 2O 10 S 0300.00 2000.00 1000.00 1 - 0.03118760E+03 0.02605101E+00-0.07109914E-04-0.01524101E-07 0.08605891E-11 2 --0.05702715E+07-0.01601394E+04 0.08964822E+02 0.01355307E+01-0.02844741E-02 3 - 0.03136564E-05-0.01242126E-08-0.05641143E+07-0.05121922E+03 4 -K2B8O13(S) 81292B 8K 2O 13 S 0300.00 2000.00 1000.00 1 - 0.04112535E+03 0.02714051E+00 0.01343626E-04-0.04965544E-07 0.09664300E-11 2 --0.07315279E+07-0.02135898E+04 0.02800687E+03 0.02363518E+00 0.05436592E-03 3 --0.04802017E-06 0.07622581E-10-0.07248984E+07-0.01332889E+04 4 -K2CO3(S) 81292C 1K 2O 3 S 0300.00 2000.00 1000.00 1 - 0.01170935E+03 0.01041619E+00 0.01020812E-04-0.05155670E-08 0.09388472E-12 2 --0.01424670E+07-0.05154899E+03 0.06680495E+02 0.03154875E+00-0.03258348E-03 3 - 0.02341080E-06-0.06331882E-10-0.01414994E+07-0.02751031E+03 4 -K2H2O2 81292H 2K 2O 2 G 0300.00 5000.00 1000.00 1 - 0.09476007E+02 0.05520012E-01-0.02003512E-04 0.03416984E-08-0.02230089E-12 2 --0.08204786E+06-0.01665546E+03 0.06069657E+02 0.01657159E+00-0.01641134E-03 3 - 0.09628012E-07-0.02546013E-10-0.08118152E+06 0.05625929E+01 4 -K2O(S) 81092K 2O 1 S 0300.00 2000.00 1000.00 1 - 0.09200109E+02 0.04813529E-01-0.01018656E-04 0.08972973E-08-0.02121417E-11 2 --0.04671154E+06-0.04264142E+03 0.02640315E+02 0.04577225E+00-0.09349357E-03 3 - 0.08921012E-06-0.03044898E-09-0.04583697E+06-0.01392763E+03 4 -K2O2(S) 81092K 2O 2 S 0300.00 2000.00 1000.00 1 - 0.01094138E+03 0.06102309E-01 0.08639951E-05-0.02383978E-08 0.01021959E-12 2 --0.06335114E+06-0.05099447E+03 0.08940024E+02 0.01225014E+00-0.08065365E-04 3 - 0.07182271E-07-0.02627561E-10-0.06277485E+06-0.04066683E+03 4 -K2SO4 81092K 2O 4S 1 G 0300.00 5000.00 1000.00 1 - 0.01526056E+03 0.04272701E-01-0.01902870E-04 0.03745009E-08-0.02710228E-12 2 --0.01368994E+07-0.04548655E+03 0.06620770E+02 0.02753542E+00-0.01909671E-03 3 --0.04668391E-08 0.03385142E-10-0.01346318E+07-0.01043411E+02 4 -K2SO4(A) 81092K 2O 4S 1 S 0300.00 1200.00 1000.00 1 - 0.01112054E+03 0.01688473E+00 0.02694884E-04-0.06810694E-07 0.03326950E-10 2 --0.01771853E+07-0.04766545E+03 0.05610137E+02 0.05334319E+00-0.08680538E-03 3 - 0.08485600E-06-0.02978756E-09-0.01763645E+07-0.02358624E+03 4 -K2SO4(B) 81092K 2O 4S 1 S 0300.00 1500.00 1000.00 1 - 0.01400625E+03 0.08639256E-01 0.01734839E-04-0.01101018E-07 0.02493181E-11 2 --0.01758863E+07-0.05931899E+03 0.01384030E+03 0.09154258E-01 0.01580722E-04 3 --0.01673984E-07 0.06273504E-11-0.01758589E+07-0.05851410E+03 4 -K3CL6AL(S) 81292AL 1CL 6K 3 S 0300.00 2000.00 1000.00 1 - 0.02692199E+03 0.01202448E+00 0.05058586E-06-0.02459252E-07 0.06112274E-11 2 --0.02602720E+07-0.01118533E+04 0.02756025E+03 0.01980910E-01 0.02914285E-03 3 --0.03306608E-06 0.01153111E-09-0.02601182E+07-0.01132925E+04 4 -K3CL9AL2(S) 81292AL 2CL 9K 3 S 0300.00 1500.00 1000.00 1 - 0.04789960E+03-0.03698524E-01 0.01208277E-04 0.06439299E-07-0.01714364E-10 2 --0.03594776E+07-0.02186357E+04 0.03685728E+03 0.02754220E-01 0.05087779E-03 3 --0.06808868E-06 0.02773367E-09-0.03554758E+07-0.01561649E+04 4 -K3F6AL(S) 81292AL 1F 6K 3 S 0300.00 2000.00 1000.00 1 - 0.02557611E+03 0.01452585E+00-0.02005301E-04-0.01843642E-07 0.05259736E-11 2 --0.04090259E+07-0.01172057E+04 0.01633462E+03 0.05150368E+00-0.07128115E-03 3 - 0.06274052E-06-0.02251868E-09-0.04067185E+07-0.07147460E+03 4 -KBF4 81292B 1F 4K 1 G 0300.00 5000.00 1000.00 1 - 0.01230182E+03 0.04142506E-01-0.01820830E-04 0.03550730E-08-0.02552394E-12 2 --0.01910389E+07-0.03449073E+03 0.05358002E+02 0.02295803E+00-0.01721231E-03 3 - 0.02466718E-07 0.01382599E-10-0.01891819E+07 0.01299769E+02 4 -KBO2 81292B 1K 1O 2 G 0300.00 5000.00 1000.00 1 - 0.07506115E+02 0.02663024E-01-0.01134505E-04 0.02165299E-08-0.01532624E-12 2 --0.08364206E+06-0.08262075E+02 0.04636629E+02 0.01088843E+00-0.09865937E-04 3 - 0.04481115E-07-0.09043993E-11-0.08286314E+06 0.06500684E+02 4 -KBO2(S) 81292B 1K 1O 2 S 0300.00 2000.00 1000.00 1 - 0.07971486E+02 0.06730890E-01-0.01544574E-04-0.09972352E-08 0.04052630E-11 2 --0.01227148E+07-0.03858371E+03 0.01603821E+02 0.03275175E+00-0.04757948E-03 3 - 0.03848067E-06-0.01269093E-09-0.01212629E+07-0.07486101E+02 4 -KBR 81292BR 1K 1 G 0300.00 5000.00 1000.00 1 - 0.04458711E+02 0.01473836E-02-0.02499466E-06 0.05161851E-10-0.03875234E-14 2 --0.02300303E+06 0.04657488E+02 0.04270624E+02 0.07398923E-02-0.05320569E-05 3 --0.05894879E-10 0.01133094E-11-0.02296215E+06 0.05593031E+02 4 -KBR(L) 81292BR 1K 1 L 0300.00 2500.00 1000.00 1 - 0.08404630E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.04779214E+06-0.03519115E+03 0.08404630E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.04779214E+06-0.03519115E+03 4 -KBR(S) 81292BR 1K 1 S 0300.00 1500.00 1000.00 1 --0.05170830E+02 0.01746852E+00 0.01013392E-04-0.07494241E-07 0.02378879E-10 2 --0.04495981E+06 0.03946532E+03 0.05431605E+02 0.03845234E-01-0.03455247E-04 3 --0.09685064E-09 0.02470977E-10-0.04912882E+06-0.02040493E+03 4 -KCL 81092CL 1K 1 G 0300.00 5000.00 1000.00 1 - 0.04434967E+02 0.01726721E-02-0.03865868E-06 0.07943251E-10-0.05932801E-14 2 --0.02716306E+06 0.03398542E+02 0.04149517E+02 0.01039142E-01-0.07034589E-05 3 --0.01200715E-08 0.02112008E-11-0.02709960E+06 0.04826011E+02 4 -KCL(L) 81092CL 1K 1 L 0300.00 2000.00 1000.00 1 - 0.08852542E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.05337392E+06-0.04001344E+03 0.08852542E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.05337392E+06-0.04001344E+03 4 -KCL(S) 81092CL 1K 1 S 0300.00 1500.00 1000.00 1 - 0.01391136E+01 0.07749002E-01 0.02100056E-04-0.01960861E-07 0.03813962E-12 2 --0.05188544E+06 0.09020889E+02 0.05818812E+02-0.05778791E-02 0.09593293E-04 3 --0.01468548E-06 0.07916702E-10-0.05429399E+06-0.02336092E+03 4 -KCL4AL(S) 81292AL 1CL 4K 1 S 0300.00 2000.00 1000.00 1 - 0.02311946E+03 0.01525936E-01-0.06380630E-06-0.04176163E-08 0.01306884E-11 2 --0.01521618E+07-0.01113391E+04 0.01753111E+03-0.03647218E-01 0.03673018E-03 3 --0.03613268E-06 0.09813280E-10-0.01492592E+07-0.07647553E+03 4 -KCLO4(S) 81092CL 1K 1O 4 S 0300.00 1500.00 1000.00 1 - 0.01704025E+03 0.06660737E-01-0.06016704E-05 0.09785776E-08-0.05059647E-11 2 --0.05676480E+06-0.08085843E+03-0.08468085E+02 0.01228758E+01-0.02129487E-02 3 - 0.01790606E-05-0.05694776E-09-0.05181381E+06 0.04005509E+03 4 -KCN 81092C 1K 1N 1 G 0300.00 5000.00 1000.00 1 - 0.05842749E+02 0.01653475E-01-0.06722096E-05 0.01241081E-08-0.08573718E-13 2 - 0.07711161E+05-0.03406482E+02 0.05315387E+02 0.03936776E-01-0.05387426E-04 3 - 0.04814072E-07-0.01739264E-10 0.07842257E+05-0.08199391E+01 4 -KCN(L) 81092C 1K 1N 1 L 0300.00 3000.00 1000.00 1 - 0.09058883E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01522798E+06-0.03545687E+03 0.09058883E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.01522798E+06-0.03545687E+03 4 -KCN(S) 81092C 1K 1N 1 S 0300.00 2000.00 1000.00 1 - 0.07894013E+02 0.02150449E-02-0.01621315E-05 0.06831993E-09-0.01060712E-12 2 --0.01600422E+06-0.02964975E+03 0.08115453E+02-0.08847082E-02 0.01981085E-04 3 --0.01804607E-07 0.05974163E-11-0.01604356E+06-0.03067895E+03 4 -KF 81292F 1K 1 G 0300.00 5000.00 1000.00 1 - 0.04357120E+02 0.02586241E-02-0.08236973E-06 0.01676907E-09-0.01243132E-13 2 --0.04063861E+06 0.02285054E+02 0.03798984E+02 0.01885430E-01-0.01210870E-04 3 --0.03741075E-08 0.04494632E-11-0.04051013E+06 0.05095577E+02 4 -KF(L) 81292F 1K 1 L 0300.00 3000.00 1000.00 1 - 0.08656265E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.06927377E+06-0.04118344E+03 0.08656265E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.06927377E+06-0.04118343E+03 4 -KF(S) 81292F 1K 1 S 0300.00 2000.00 1000.00 1 - 0.03272299E+01 0.08993195E-01-0.03094381E-06-0.02624963E-07 0.07101532E-11 2 --0.06804909E+06 0.05309298E+02 0.06190467E+02-0.05622034E-01 0.02294401E-03 3 --0.02818213E-06 0.01204436E-09-0.07014057E+06-0.02637925E+03 4 -KH 81092H 1K 1 G 0300.00 5000.00 1000.00 1 - 0.03968138E+02 0.07086924E-02-0.02618517E-05 0.05096044E-09-0.03655452E-13 2 - 0.01350120E+06 0.08027413E+01 0.02900121E+02 0.03518317E-01-0.02544774E-04 3 - 0.04599961E-08 0.01286229E-11 0.01379667E+06 0.06342766E+02 4 -KH(S) 81092H 1K 1 S 0300.00 1500.00 1000.00 1 - 0.05864564E+02 0.01204909E-01 0.02825877E-06 0.03559937E-08-0.02515747E-11 2 --0.09079129E+05-0.02848776E+03 0.05248775E+01 0.02016870E+00-0.02768125E-03 3 - 0.02024240E-06-0.06052568E-10-0.07796234E+05-0.01890097E+02 4 -KI 81092I 1K 1 G 0300.00 5000.00 1000.00 1 - 0.04470767E+02 0.01359027E-02-0.01768799E-06 0.03648327E-10-0.02733674E-14 2 --0.01644198E+06 0.05528315E+02 0.04327901E+02 0.05945793E-02-0.04409470E-05 3 - 0.04559572E-09 0.06522621E-12-0.01641095E+06 0.06237795E+02 4 -KI(L) 81092I 1K 1 L 0300.00 2500.00 1000.00 1 - 0.08706593E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.04022598E+06-0.03588112E+03 0.08706593E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.04022598E+06-0.03588112E+03 4 -KI(S) 81092I 1K 1 S 0300.00 2000.00 1000.00 1 - 0.01442913E+02 0.09802845E-01-0.01380615E-04-0.02325573E-07 0.07600708E-11 2 --0.03988335E+06 0.02717618E+02 0.05114120E+02 0.08508960E-01-0.02212545E-03 3 - 0.02836093E-06-0.01155892E-09-0.04120049E+06-0.01812497E+03 4 -KO 81092K 1O 1 G 0300.00 5000.00 1000.00 1 - 0.04400291E+02 0.02386787E-02-0.05880047E-06 0.01206713E-09-0.09006961E-14 2 - 0.07217110E+05 0.03434775E+02 0.03985333E+02 0.01469353E-01-0.09479054E-05 3 --0.02419141E-08 0.03264700E-11 0.07311120E+05 0.05517902E+02 4 -KO- 81092K 1O 1E 1 G 0300.00 5000.00 1000.00 1 - 0.04394805E+02 0.02418371E-02-0.06146423E-06 0.01255348E-09-0.09326869E-14 2 --0.01794565E+06 0.02053687E+02 0.03961007E+02 0.01526099E-01-0.09806386E-05 3 --0.02666917E-08 0.03470232E-11-0.01784737E+06 0.04231682E+02 4 -KO2(S) 81092K 1O 2 S 0300.00 1500.00 1000.00 1 - 0.01049310E+03 0.01397618E-01-0.06976643E-05 0.03477427E-08-0.01222708E-11 2 --0.03767516E+06-0.04607321E+03 0.04023244E+02 0.02903561E+00-0.04812416E-03 3 - 0.03816613E-06-0.01168231E-09-0.03635805E+06-0.01502191E+03 4 -KOH 81092H 1K 1O 1 G 0300.00 2000.00 1000.00 1 - 0.09996477E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.05262511E+06-0.04533806E+03 0.09996477E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.05262511E+06-0.04533805E+03 4 -KOH+ 81092H 1K 1O 1E -1G 0300.00 5000.00 1000.00 1 - 0.05583889E+02 0.01372118E-01-0.04239710E-05 0.06231942E-09-0.03548772E-13 2 - 0.05821436E+06-0.02017959E+02 0.05036081E+02 0.04278173E-01-0.04213406E-04 3 - 0.01114253E-07 0.03757057E-11 0.05823345E+06 0.03093667E+01 4 -ME2GAET 62987GA 1C 4H 11 G 0300.00 1500.00 0600.00 1 - 0.07174541E+02 0.03235532E+00 0.01495199E-04-0.01048226E-06 0.03053962E-10 2 --0.06383914E+05-0.02026765E+02-0.03218207E+02 0.06398884E+00 0.01554552E-03 3 --0.01284710E-05 0.09441259E-09-0.04451897E+05 0.04848091E+03 4 -MEGAET 62987GA 1C 3H 8 G 0300.00 1500.00 0600.00 1 - 0.06600990E+02 0.02284791E+00 0.01013375E-04-0.07318046E-07 0.02140197E-10 2 - 0.04071593E+05 0.05239052E+01-0.08169937E+01 0.04554296E+00 0.01053133E-03 3 --0.09079987E-06 0.06700564E-09 0.05448005E+05 0.03655502E+03 4 -MEGAET2 62987GA 1C 5H 13 G 0300.00 1500.00 0600.00 1 - 0.08123156E+02 0.03978908E+00 0.01690979E-04-0.01308415E-06 0.03852599E-10 2 --0.08091057E+05-0.05039992E+02-0.05607499E+02 0.08187357E+00 0.01920530E-03 3 --0.01678979E-05 0.01243354E-08-0.05546688E+05 0.06163371E+03 4 -MG 81292MG 1 G 0300.00 5000.00 1000.00 1 - 0.02392633E+02 0.02085925E-02-0.01269898E-05 0.02553204E-09-0.04502495E-14 2 - 0.01704914E+06 0.04211876E+02 0.02416375E+02 0.05325518E-02-0.01135514E-04 3 - 0.09757325E-08-0.02898280E-11 0.01701992E+06 0.03983786E+02 4 -MG(L) 81292MG 1 L 0300.00 2500.00 1000.00 1 - 0.02664314E+02 0.01304526E-01-0.07547418E-07 0.06776047E-10-0.01436523E-13 2 - 0.02234430E+04-0.01047801E+03 0.02161491E+02 0.04242991E-01-0.06464607E-04 3 - 0.06116790E-07-0.02090033E-10 0.02996028E+04-0.08229090E+02 4 -MG(S) 81292MG 1 S 0300.00 2000.00 1000.00 1 - 0.02318547E+02 0.01929427E-01-0.01682130E-05 0.04131403E-09-0.01669293E-13 2 --0.07634172E+04-0.09802473E+02 0.01505637E+02 0.09217769E-01-0.01955590E-03 3 - 0.02020331E-06-0.07251403E-10-0.07226661E+04-0.06689818E+02 4 -MG+ 81292MG 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02504405E+02-0.08920014E-04 0.06671727E-07-0.02081615E-10 0.02311490E-14 2 - 0.01064936E+07 0.04292208E+02 0.02498282E+02 0.01465863E-03-0.03808341E-06 3 - 0.04118195E-09-0.01573362E-12 0.01064953E+07 0.04322873E+02 4 -MG2 81292MG 2 G 0300.00 5000.00 1000.00 1 - 0.03671278E+02-0.02125120E-02 0.01013096E-05-0.02144628E-09 0.01719351E-13 2 - 0.03362331E+06 0.08548934E+02 0.04345606E+02-0.02080614E-01 0.01110301E-04 3 - 0.08675645E-08-0.07025087E-11 0.03346530E+06 0.05134171E+02 4 -MG2BR4 81292BR 4MG 2 G 0300.00 5000.00 1000.00 1 - 0.01577579E+03 0.02832096E-02-0.01343784E-05 0.02764443E-09-0.02066139E-13 2 --0.09710095E+06-0.03457961E+03 0.01476089E+03 0.03361559E-01-0.02433120E-04 3 --0.05502974E-08 0.08111758E-11-0.09687714E+06-0.02950851E+03 4 -MG2C3(S) 81292C 3MG 2 S 0300.00 2500.00 1000.00 1 - 0.01239169E+03 0.04624400E-01-0.02484800E-04 0.08656213E-08-0.01151950E-11 2 - 0.05393315E+05-0.06051988E+03-0.01026610E+02 0.07016433E+00-0.01240220E-02 3 - 0.01009934E-05-0.03082738E-09 0.07664551E+05 0.01701243E+02 4 -MG2F4 81292F 4MG 2 G 0300.00 5000.00 1000.00 1 - 0.01441927E+03 0.01917749E-01-0.08894670E-05 0.01801607E-08-0.01331627E-12 2 --0.02113316E+07-0.04283410E+03 0.08770948E+02 0.01784847E+00-0.01109718E-03 3 --0.04603306E-07 0.04695460E-10-0.02099919E+07-0.01422645E+03 4 -MGAL2O4(S) 81292AL 2MG 1O 4 S 0300.00 2800.00 1000.00 1 - 0.01495895E+03 0.08818509E-01-0.03160711E-04 0.01013391E-07-0.01228526E-11 2 --0.02817956E+07-0.07811436E+03-0.04868005E+02 0.01055641E+01-0.01821902E-02 3 - 0.01481432E-05-0.04514191E-09-0.02784436E+07 0.01382603E+03 4 -MGB2(S) 81292B 2MG 1 S 0300.00 2000.00 1000.00 1 - 0.06619755E+02 0.01322195E-01 0.04697857E-05 0.03681802E-08-0.01739753E-11 2 --0.01346401E+06-0.03460640E+03 0.04176086E+02 0.06396544E-01-0.05616456E-04 3 - 0.07092297E-07-0.03442529E-10-0.01255609E+06-0.02118159E+03 4 -MGBR 81292BR 1MG 1 G 0300.00 5000.00 1000.00 1 - 0.04385933E+02 0.01975075E-02-0.06117347E-06 0.01027103E-09-0.03876260E-14 2 --0.05584836E+05 0.04357095E+02 0.03932960E+02 0.01518559E-01-0.09413456E-05 3 --0.03806534E-08 0.04026288E-11-0.05481871E+05 0.06634707E+02 4 -MGBR2 81292BR 2MG 1 G 0300.00 5000.00 1000.00 1 - 0.07282371E+02 0.02671005E-02-0.01246470E-05 0.02534839E-09-0.01878437E-13 2 --0.03865522E+06-0.05463838E+02 0.06436183E+02 0.02723204E-01-0.01828290E-04 3 --0.05509276E-08 0.06681264E-11-0.03845914E+06-0.01198273E+02 4 -MGBR2+ 81292BR 2MG 1E -1 G 0300.00 5000.00 1000.00 1 - 0.07317323E+02 0.02252288E-02-0.01039562E-05 0.02025280E-09-0.01333602E-13 2 - 0.08575141E+06-0.03144653E+02 0.06600891E+02 0.02322271E-01-0.01575443E-04 3 --0.04621806E-08 0.05719750E-11 0.08591576E+06 0.04604670E+01 4 -MGC2(S) 81292C 2MG 1 S 0300.00 2500.00 1000.00 1 - 0.07427011E+02 0.02786444E-01-0.01500518E-04 0.05235992E-08-0.06981197E-12 2 - 0.08069270E+05-0.03697419E+03-0.06510206E+01 0.04230993E+00-0.07491559E-03 3 - 0.06109534E-06-0.01867195E-09 0.09434739E+05 0.04708862E+01 4 -MGCL 81292CL 1MG 1 G 0300.00 5000.00 1000.00 1 - 0.04335941E+02 0.02574531E-02-0.09346352E-06 0.01898185E-09-0.01405830E-13 2 --0.06564693E+05 0.03214818E+02 0.03708081E+02 0.02069048E-01-0.01328293E-04 3 --0.04347061E-08 0.05033764E-11-0.06418555E+05 0.06382778E+02 4 -MGCL2 81292CL 2MG 1 G 0300.00 5000.00 1000.00 1 - 0.07176871E+02 0.03917414E-02-0.01814155E-05 0.03670114E-09-0.02710187E-13 2 --0.04941693E+06-0.07830507E+02 0.06000831E+02 0.03745347E-01-0.02447708E-04 3 --0.07873749E-08 0.09100925E-11-0.04913880E+06-0.01880677E+02 4 -MGCL2(S) 81292CL 2MG 1 S 0300.00 2000.00 1000.00 1 - 0.08460549E+02 0.02204761E-01-0.06316590E-05 0.02617815E-08-0.05082748E-12 2 --0.07983216E+06-0.03816537E+03 0.04852236E+02 0.02102714E+00-0.03667994E-03 3 - 0.03032449E-06-0.09279303E-10-0.07928891E+06-0.02175204E+03 4 -MGCO3(S) 81292C 1MG 1O 3 S 0300.00 1000.00 1000.00 1 - 0.01585340E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01402924E+07-0.08639698E+03 0.01344667E+02 0.03695912E+00-0.04452165E-03 3 - 0.03181716E-06-0.09745892E-10-0.01354278E+07-0.09041713E+02 4 -MGF 81292F 1MG 1 G 0300.00 5000.00 1000.00 1 - 0.04166004E+02 0.04434929E-02-0.01720072E-05 0.03280565E-09-0.02190876E-13 2 --0.02980270E+06 0.02577443E+02 0.03172942E+02 0.03157075E-01-0.02008009E-04 3 --0.04636928E-08 0.06097890E-11-0.02955269E+06 0.07654193E+02 4 -MGF2 81292F 2MG 1 G 0300.00 5000.00 1000.00 1 - 0.06314408E+02 0.08013760E-02-0.03622602E-05 0.07202929E-09-0.05250556E-13 2 --0.08944590E+06-0.05637362E+02 0.04365511E+02 0.06150098E-01-0.04077014E-04 3 --0.07490467E-08 0.01130754E-10-0.08895505E+06 0.04323487E+02 4 -MGF2(S) 81292F 2MG 1 S 0300.00 2000.00 1000.00 1 - 0.08170168E+02 0.02353222E-01-0.01060785E-04 0.02392788E-08-0.01594861E-12 2 --0.01379692E+07-0.04083052E+03 0.01762995E+02 0.03056669E+00-0.04933989E-03 3 - 0.03778577E-06-0.01108964E-09-0.01367476E+07-0.01039233E+03 4 -MGF2+ 81292F 2MG 1E -1 G 0300.00 5000.00 1000.00 1 - 0.06819974E+02 0.08267521E-02-0.03871799E-05 0.07864547E-09-0.05589085E-13 2 - 0.06903427E+06-0.08313943E+02 0.04782002E+02 0.06580736E-01-0.04470059E-04 3 --0.08656625E-08 0.01305586E-10 0.06953005E+06 0.02038302E+02 4 -MGH 81292H 1MG 1 G 0300.00 5000.00 1000.00 1 - 0.03501857E+02 0.01196289E-01-0.04870483E-05 0.09616032E-09-0.06566165E-13 2 - 0.01915847E+06 0.02762077E+02 0.02929127E+02 0.02881565E-01-0.03702138E-04 3 - 0.03761425E-07-0.01569289E-10 0.01935649E+06 0.05809553E+02 4 -MGH2(S) 81292H 2MG 1 S 0300.00 2000.00 1000.00 1 - 0.04503751E+02 0.05009365E-01-0.07076169E-05-0.09321345E-08 0.03016174E-11 2 --0.01106837E+06-0.02418625E+03-0.09052193E+00 0.01938007E+00-0.01936573E-03 3 - 0.01164904E-06-0.03397887E-10-0.09845471E+05-0.07606392E+01 4 -MGH2O2 81292H 2MG 1O 2 G 0300.00 5000.00 1000.00 1 - 0.08302454E+02 0.03712996E-01-0.01279645E-04 0.02102831E-08-0.01337217E-12 2 --0.07153173E+06-0.01640682E+03 0.04724303E+02 0.01611746E+00-0.01291007E-03 3 - 0.05703660E-08 0.02430663E-10-0.07085783E+06 0.09898885E+01 4 -MGH2O2(S) 81292H 2MG 1O 2 S 0300.00 1000.00 1000.00 1 - 0.01381001E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01162998E+07-0.07323205E+03-0.04220693E+02 0.07726916E+00-0.01383568E-02 3 - 0.01155986E-05-0.03648025E-09-0.01123883E+07 0.01381610E+03 4 -MGN 81292MG 1N 1 G 0300.00 5000.00 1000.00 1 - 0.04177825E+02 0.04387980E-02-0.01726040E-05 0.03444124E-09-0.02516521E-13 2 - 0.03340716E+06 0.02969357E+02 0.03200092E+02 0.03139739E-01-0.02045035E-04 3 --0.04125930E-08 0.05937391E-11 0.03365107E+06 0.07958522E+02 4 -MGO(S) 81292MG 1O 1 S 0300.00 4000.00 1000.00 1 - 0.04857470E+02 0.01952289E-01-0.08605956E-05 0.02101340E-08-0.01886027E-12 2 --0.07394488E+06-0.02524503E+03 0.01971740E+02 0.01095483E+00-0.08169910E-04 3 --0.06359402E-08 0.02019714E-10-0.07332016E+06-0.01088662E+03 4 -MGOH 81292H 1MG 1O 1 G 0300.00 5000.00 1000.00 1 - 0.05156858E+02 0.01849251E-01-0.06339213E-05 0.01026031E-08-0.06282974E-13 2 --0.02145938E+06-0.02774689E+02 0.03347871E+02 0.08101305E-01-0.06443066E-04 3 - 0.02006805E-08 0.01261718E-10-0.02111816E+06 0.06024177E+02 4 -MGOH+ 81292H 1MG 1O 1E -1G 0300.00 5000.00 1000.00 1 - 0.05171484E+02 0.01835998E-01-0.06314934E-05 0.01036229E-08-0.06583402E-13 2 - 0.06865354E+06-0.03526109E+02 0.03383351E+02 0.08055572E-01-0.06452790E-04 3 - 0.02400212E-08 0.01246873E-10 0.06898753E+06 0.05158118E+02 4 -MGS 81292MG 1S 1 G 0300.00 5000.00 1000.00 1 - 0.01071331E+03-0.06086042E-01 0.02390833E-04-0.04174042E-08 0.02737530E-12 2 - 0.01317442E+06-0.03521998E+03 0.03789723E+02-0.03985028E-01 0.02217192E-03 3 --0.01858825E-06 0.03239714E-10 0.01635406E+06 0.05868810E+02 4 -MGS(S) 81292MG 1S 1 S 0300.00 3000.00 1000.00 1 - 0.05581918E+02 0.08031267E-02-0.01812239E-05 0.04113088E-09-0.02798069E-13 2 --0.04331716E+06-0.02607368E+03 0.04076152E+02 0.07088011E-01-0.09604458E-04 3 - 0.06056009E-07-0.01373560E-10-0.04304232E+06-0.01890776E+03 4 -MGSO4(S) 81292MG 1O 4S 1 S 0300.00 2500.00 1000.00 1 - 0.08845820E+02 0.01221900E+00-0.02141897E-04-0.09580988E-08 0.02954552E-11 2 --0.01549512E+07-0.04302983E+03 0.02258418E+02 0.04788929E+00-0.07110586E-03 3 - 0.05630850E-06-0.01709008E-09-0.01540505E+07-0.01345647E+03 4 -N 120186N 1 G 0300.00 5000.00 1000.00 1 - 0.02450268E+02 0.01066146E-02-0.07465337E-06 0.01879652E-09-0.01025984E-13 2 - 0.05611604E+06 0.04448758E+02 0.02503071E+02-0.02180018E-03 0.05420529E-06 3 --0.05647560E-09 0.02099904E-12 0.05609890E+06 0.04167566E+02 4 -N*C3H7 120186C 3H 7 G 0300.00 5000.00 1000.00 1 - 0.07978291E+02 0.01576113E+00-0.05173243E-04 0.07443892E-08-0.03824978E-12 2 - 0.07579402E+05-0.01935611E+03 0.01922537E+02 0.02478927E+00 0.01810249E-04 3 --0.01783266E-06 0.08582996E-10 0.09713281E+05 0.01399271E+03 4 -N2 121286N 2 G 0300.00 5000.00 1000.00 1 - 0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2 --0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3 - 0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4 -N2H2 121286N 2H 2 G 0300.00 5000.00 1000.00 1 - 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 - 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 - 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 -N2H3 120186N 2H 3 G 0300.00 5000.00 1000.00 1 - 0.04441846E+02 0.07214271E-01-0.02495684E-04 0.03920565E-08-0.02298950E-12 2 - 0.01664221E+06-0.04275205E+01 0.03174204E+02 0.04715907E-01 0.01334867E-03 3 --0.01919685E-06 0.07487564E-10 0.01727270E+06 0.07557224E+02 4 -N2H4 121286N 2H 4 G 0300.00 5000.00 1000.00 1 - 0.04977317E+02 0.09595519E-01-0.03547639E-04 0.06124299E-08-0.04029795E-12 2 - 0.09341219E+05-0.02962990E+02 0.06442606E+00 0.02749730E+00-0.02899451E-03 3 - 0.01745240E-06-0.04422282E-10 0.01045192E+06 0.02127789E+03 4 -N2H4(L) 90589H 4N 2 L 0300.00 0600.00 0450.00 1 - 0.08890683E+02 0.08330343E-01 0.04945549E-04-0.04909251E-08-0.03355824E-10 2 - 0.03032250E+05-0.03871433E+03 0.09047444E+02 0.09241592E-01 0.02263547E-04 3 --0.08952247E-07 0.01486863E-09 0.02970393E+05-0.03974034E+03 4 -N2O 121286N 2O 1 G 0300.00 5000.00 1000.00 1 - 0.04718977E+02 0.02873714E-01-0.01197496E-04 0.02250552E-08-0.01575337E-12 2 - 0.08165811E+05-0.01657250E+02 0.02543058E+02 0.09492193E-01-0.09792775E-04 3 - 0.06263845E-07-0.01901826E-10 0.08765100E+05 0.09511222E+02 4 -N2O+ 121286N 2O 1E -1 G 0300.00 5000.00 1000.00 1 - 0.05398516E+02 0.02249478E-01-0.09577057E-05 0.01823193E-08-0.01284422E-12 2 - 0.01584851E+07-0.03733146E+02 0.03187228E+02 0.08350714E-01-0.07894549E-04 3 - 0.04597445E-07-0.01381075E-10 0.01591279E+07 0.07779426E+02 4 -N2O4 121286N 2O 4 G 0300.00 5000.00 1000.00 1 - 0.01048220E+03 0.05972272E-01-0.02564044E-04 0.04916885E-08-0.03490969E-12 2 --0.02849989E+05-0.02612289E+03 0.03624593E+02 0.02474708E+00-0.02172875E-03 3 - 0.09927104E-07-0.02222817E-10-0.09128241E+04 0.09457174E+02 4 -N3 121286N 3 G 0300.00 5000.00 1000.00 1 - 0.05208505E+02 0.02444507E-01-0.01038941E-04 0.01977417E-08-0.01395644E-12 2 - 0.04796178E+06-0.03612756E+02 0.02882219E+02 0.08930338E-01-0.08539038E-04 3 - 0.05045585E-07-0.01521248E-10 0.04863468E+06 0.08481757E+02 4 -NA 80792NA 1 G 0300.00 5000.00 1000.00 1 - 0.02574480E+02-0.01605880E-02 0.01250641E-05-0.04516576E-09 0.06941745E-13 2 - 0.01219129E+06 0.03830900E+02 0.02591348E+02-0.05961520E-02 0.01327651E-04 3 --0.01211123E-07 0.03890067E-11 0.01220642E+06 0.03841789E+02 4 -NA(L) 81092NA 1 L 0300.00 2000.00 1000.00 1 - 0.04030581E+02-0.01320419E-01 0.04136604E-05 0.05486936E-08-0.01916626E-11 2 --0.07899189E+04-0.01548589E+03 0.04682137E+02-0.03624112E-01 0.04776195E-04 3 --0.03871514E-07 0.01518150E-10-0.09807172E+04-0.01881830E+03 4 -NA+ 80792NA 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02500252E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.07260903E+06 0.03538490E+02 0.02500252E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.07260904E+06 0.03538490E+02 4 -NA2 80792NA 2 G 0300.00 5000.00 1000.00 1 - 0.04480669E+02 0.02178011E-02-0.01102830E-06 0.02208498E-10-0.01614866E-14 2 - 0.01519313E+06 0.02073203E+02 0.04369675E+02 0.05850265E-02-0.03825359E-05 3 - 0.08752245E-09 0.02980178E-12 0.01521703E+06 0.02622521E+02 4 -NA2B4O7(S) 81292B 4NA 2O 7 S 0300.00 2000.00 1000.00 1 - 0.02061542E+03 0.01728323E+00-0.04016503E-04-0.07600982E-08 0.05580242E-11 2 --0.04014288E+07-0.01006093E+04 0.01430907E+02 0.01167214E+01-0.02000861E-02 3 - 0.01698028E-05-0.05418888E-09-0.03982982E+07-0.01265829E+03 4 -NA2B6O10(S) 81292B 6NA 2O 10 S 0300.00 2000.00 1000.00 1 - 0.02989617E+03 0.03053411E+00-0.02146684E-04-0.04458443E-07 0.09406424E-11 2 --0.05638429E+07-0.01571271E+04 0.09347958E+02 0.08948274E+00-0.01024848E-02 3 - 0.01015647E-05-0.04314482E-09-0.05570116E+07-0.04828430E+03 4 -NA2C2N2 81292C 2N 2NA 2 G 0300.00 5000.00 1000.00 1 - 0.01253426E+03 0.03485206E-01-0.01426483E-04 0.02648455E-08-0.01838071E-12 2 --0.05033986E+05-0.03087649E+03 0.01092445E+03 0.09724206E-01-0.01190420E-03 3 - 0.08942515E-07-0.02847524E-10-0.04654688E+05-0.02294170E+03 4 -NA2F2 80792F 2NA 2 G 0300.00 5000.00 1000.00 1 - 0.09265403E+02 0.09044011E-02-0.04233919E-05 0.08630666E-09-0.06408558E-13 2 --0.01047310E+07-0.01880290E+03 0.06422050E+02 0.09031559E-01-0.05593408E-04 3 --0.02581729E-07 0.02547837E-10-0.01040718E+07-0.04453081E+02 4 -NA2H2O2 80792H 2NA 2O 2 G 0300.00 5000.00 1000.00 1 - 0.09347846E+02 0.05678318E-01-0.02077824E-04 0.03568716E-08-0.02342868E-12 2 --0.07634945E+06-0.01850110E+03 0.05441492E+02 0.01814821E+00-0.01733029E-03 3 - 0.09077551E-07-0.02055174E-10-0.07536770E+06 0.01240430E+02 4 -NA2O(L) 81092NA 2O 1 L 0300.00 3000.00 1000.00 1 - 0.01258178E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.04859891E+06-0.06066678E+03 0.01258178E+03 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.04859891E+06-0.06066677E+03 4 -NA2O(S) 81092NA 2O 1 S 0300.00 2000.00 1000.00 1 - 0.08804423E+02 0.03253428E-01-0.03530522E-05-0.04324117E-08 0.01394574E-11 2 --0.05257507E+06-0.04209654E+03 0.04776964E+02 0.01483269E+00-0.01052247E-03 3 - 0.01278469E-07 0.01046187E-10-0.05155651E+06-0.02156737E+03 4 -NA2O2 81092NA 2O 2 S 0300.00 2500.00 1000.00 1 - 0.01382402E+03-0.03556455E-02 0.02837263E-05-0.09701692E-09 0.01205762E-12 2 --0.06583802E+06-0.06789536E+03 0.08035418E+02 0.05983777E-01 0.01935571E-03 3 --0.03410482E-06 0.01439706E-09-0.06395152E+06-0.03604480E+03 4 -NA2SO4 80792NA 2O 4S 1 G 0300.00 5000.00 1000.00 1 - 0.01506456E+03 0.04508233E-01-0.02011474E-04 0.03963989E-08-0.02871466E-12 2 --0.01296053E+07-0.04683857E+03 0.05752581E+02 0.02964118E+00-0.02035211E-03 3 --0.01073243E-07 0.03960597E-10-0.01271767E+07 0.01016246E+02 4 -NA2SO4(D) 81092NA 2O 4S 1 S 0300.00 1500.00 1000.00 1 - 0.01062092E+03 0.01179912E+00 0.03608537E-04-0.03424054E-09-0.09650399E-11 2 --0.01684493E+07-0.04191208E+03 0.01187237E+03 0.04287018E+00-0.09072926E-03 3 - 0.09042235E-06-0.02940634E-09-0.01707163E+07-0.05750085E+03 4 -NA2SO4(i) 81092NA 2O 4S 1 S 0300.00 1500.00 1000.00 1 - 0.01711668E+03 0.05878399E-01 0.01196697E-04 0.01676018E-08-0.02640822E-11 2 --0.01714447E+07-0.07997372E+03 0.01674756E+03 0.01133662E+00-0.01526634E-03 3 - 0.01819548E-06-0.06918027E-10-0.01714932E+07-0.07899648E+03 4 -NA2SO4(iii) 81092NA 2O 4S 1 S 0300.00 1000.00 1000.00 1 - 0.03701786E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01854858E+07-0.02084472E+04 0.01413394E+03-0.01694491E+00 0.09403022E-03 3 --0.07815722E-06 0.02395583E-09-0.01707247E+07-0.06037737E+03 4 -NA2SO4(iv) 81092NA 2O 4S 1 S 0300.00 1000.00 1000.00 1 - 0.02590382E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01779857E+07-0.01365608E+04 0.05917499E+02 0.04507074E+00-0.05672574E-03 3 - 0.04596655E-06-0.01432523E-09-0.01702527E+07-0.02694892E+03 4 -NA2SO4(v) 81092NA 2O 4S 1 S 0300.00 1000.00 1000.00 1 - 0.02590382E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.01780169E+07-0.01366284E+04 0.05917499E+02 0.04507074E+00-0.05672574E-03 3 - 0.04596655E-06-0.01432523E-09-0.01702840E+07-0.02701654E+03 4 -NA3CL6AL(S) 81292AL 1CL 6NA 3 S 0300.00 2000.00 1000.00 1 - 0.02863182E+03 0.08169580E-01 0.01787040E-05-0.09984084E-08 0.01787581E-11 2 --0.02473307E+07-0.01246570E+04 0.02610594E+03 0.09148861E-01 0.09743193E-04 3 --0.01296166E-06 0.04124132E-10-0.02462808E+07-0.01099689E+04 4 -NA3F6AL(S) 81292AL 1F 6NA 3 S 0300.00 1200.00 1000.00 1 - 0.01867366E+03 0.02426805E+00 0.01311169E-04-0.01223061E-06 0.06326451E-10 2 --0.04056682E+07-0.08492075E+03 0.01182130E+03 0.07831376E+00-0.01387551E-02 3 - 0.01331742E-05-0.04620547E-09-0.04049948E+07-0.05693419E+03 4 -NABH4(S) 81292B 1H 4NA 1 S 0300.00 2000.00 1000.00 1 - 0.08204329E+02 0.01008304E+00-0.01032261E-04-0.02815504E-07 0.09005147E-11 2 --0.02614390E+06-0.03790153E+03 0.08076391E+02 0.05407829E-01 0.01208139E-03 3 --0.01450540E-06 0.04279918E-10-0.02580298E+06-0.03584760E+03 4 -NABO2 81092B 1NA 1O 2 G 0300.00 5000.00 1000.00 1 - 0.07449052E+02 0.02730088E-01-0.01165145E-04 0.02226924E-08-0.01578063E-12 2 --0.08056425E+06-0.09194809E+02 0.04413702E+02 0.01144045E+00-0.01021892E-03 3 - 0.04340556E-07-0.07548787E-11-0.07974780E+06 0.06401325E+02 4 -NABO2(S) 81292B 1NA 1O 2 S 0300.00 2000.00 1000.00 1 - 0.07820448E+02 0.06702746E-01-0.01488126E-04-0.01033983E-07 0.04130615E-11 2 --0.01203511E+07-0.03848530E+03 0.01695994E+02 0.03131723E+00-0.04453876E-03 3 - 0.03572163E-06-0.01178195E-09-0.01189335E+07-0.08471359E+02 4 -NABR 81092BR 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.04424304E+02 0.01887477E-02-0.04500799E-06 0.09226701E-10-0.06871650E-14 2 --0.01865205E+06 0.03707466E+02 0.04097639E+02 0.01170972E-01-0.07798224E-05 3 --0.01611608E-08 0.02489549E-11-0.01857889E+06 0.05343556E+02 4 -NABR(L) 81292BR 1NA 1 L 0300.00 2500.00 1000.00 1 - 0.07498742E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.04305332E+06-0.03017306E+03 0.07498742E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.04305333E+06-0.03017306E+03 4 -NABR(S) 81292BR 1NA 1 S 0300.00 2000.00 1000.00 1 - 0.05741811E+02 0.01766697E-01-0.01899553E-05 0.01473021E-09 0.01715605E-12 2 --0.04526151E+06-0.02279248E+03 0.04706446E+02 0.08010188E-01-0.01346175E-03 3 - 0.01196933E-06-0.03873765E-10-0.04513442E+06-0.01826015E+03 4 -NACH 80792C 1N 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.05791865E+02 0.01708993E-01-0.06965832E-05 0.01288980E-08-0.08921502E-13 2 - 0.09496355E+05-0.04320624E+02 0.05123989E+02 0.04411283E-01-0.05682223E-04 3 - 0.04664804E-07-0.01593603E-10 0.09657925E+05-0.01032367E+02 4 -NACL 81092CL 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.04393820E+02 0.02153336E-02-0.06198756E-06 0.01266879E-09-0.09427806E-14 2 --0.02315864E+06 0.02486064E+02 0.03953003E+02 0.01514187E-01-0.09819465E-05 3 --0.02807090E-08 0.03543574E-11-0.02305831E+06 0.04701214E+02 4 -NACL(S) 81092CL 1NA 1 S 0300.00 1500.00 1000.00 1 - 0.07639640E+02-0.03933726E-01 0.02071020E-04 0.04233998E-07-0.02204761E-10 2 --0.05163684E+06-0.03397957E+03 0.04982695E+02 0.05432908E-01-0.07698454E-04 3 - 0.06300821E-07-0.01211800E-10-0.05112201E+06-0.02104512E+03 4 -NACL4AL(S) 81292AL 1CL 4NA 1 S 0300.00 2000.00 1000.00 1 - 0.02138498E+03 0.03252454E-01-0.01769716E-05-0.07072990E-08 0.01928080E-11 2 --0.01447874E+07-0.01021539E+04 0.01588411E+03 0.04527768E-01 0.02409928E-03 3 --0.03108224E-06 0.01051706E-09-0.01424874E+07-0.07002475E+03 4 -NACN 81092C 1N 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.05791865E+02 0.01708993E-01-0.06965832E-05 0.01288980E-08-0.08921502E-13 2 - 0.09496355E+05-0.04320624E+02 0.05123989E+02 0.04411283E-01-0.05682223E-04 3 - 0.04664804E-07-0.01593603E-10 0.09657925E+05-0.01032367E+02 4 -NACN(S) 81292C 1N 1NA 1 S 0300.00 2000.00 1000.00 1 - 0.08137501E+02 0.03044670E-02-0.01811052E-05 0.08281245E-09-0.01435891E-12 2 --0.01334049E+06-0.03217693E+03 0.08239171E+02-0.05281579E-03 0.03829305E-05 3 --0.03800801E-08 0.01401136E-11-0.01336670E+06-0.03268830E+03 4 -NAF 80792F 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.04289078E+02 0.03377828E-02-0.01184403E-05 0.02398348E-09-0.01772778E-13 2 --0.03626513E+06 0.01538309E+02 0.03532346E+02 0.02495132E-01-0.01587195E-04 3 --0.04836335E-08 0.05739804E-11-0.03608573E+06 0.05367920E+02 4 -NAF2- 81092F 2NA 1E 1 G 0300.00 5000.00 1000.00 1 - 0.07032279E+02 0.05655084E-02-0.02615340E-05 0.05285863E-09-0.03900402E-13 2 --0.08272088E+06-0.01028459E+03 0.05382830E+02 0.05231638E-01-0.03350411E-04 3 --0.01169983E-07 0.01291137E-10-0.08232816E+06-0.01928436E+02 4 -NAF4AL 81092AL 1F 4NA 1 G 0300.00 5000.00 1000.00 1 - 0.01407161E+03 0.02285303E-01-0.01043457E-04 0.02090484E-08-0.01532874E-12 2 --0.02260449E+07-0.04013149E+03 0.08103421E+02 0.01881143E+00-0.01205279E-03 3 --0.03477927E-07 0.04123038E-10-0.02245760E+07-0.09731781E+02 4 -NAH 80792H 1NA 1 G 0300.00 5000.00 1000.00 1 - 0.03818649E+02 0.08597439E-02-0.03202059E-05 0.06146711E-09-0.04364567E-13 2 - 0.01368120E+06 0.04367959E+01 0.02864363E+02 0.03308582E-01-0.02753919E-04 3 - 0.01399522E-07-0.04032581E-11 0.01396756E+06 0.05450493E+02 4 -NAI(S) 81292I 1NA 1 S 0300.00 2000.00 1000.00 1 - 0.05987605E+02 0.01342139E-01-0.03807255E-06 0.01660138E-09-0.06066889E-13 2 --0.03648630E+06-0.02270427E+03 0.05407032E+02 0.04235908E-01-0.05679955E-04 3 - 0.04941357E-07-0.01602135E-10-0.03638396E+06-0.02000921E+03 4 -NAO 80792NA 1O 1 G 0300.00 5000.00 1000.00 1 - 0.04349803E+02 0.02849959E-02-0.08615992E-06 0.01754054E-09-0.01301677E-13 2 - 0.08731694E+05 0.02618339E+02 0.03765728E+02 0.01980031E-01-0.01256303E-04 3 --0.03909831E-08 0.04664039E-11 0.08866889E+05 0.05562273E+02 4 -NAO- 80792NA 1O 1E 1 G 0300.00 5000.00 1000.00 1 - 0.04343846E+02 0.02955424E-02-0.08923111E-06 0.01813572E-09-0.01343290E-13 2 --0.01592823E+06 0.01245911E+02 0.03740064E+02 0.02044313E-01-0.01291719E-04 3 --0.04080754E-08 0.04823669E-11-0.01578820E+06 0.04290303E+02 4 -NAO2(S) 81092NA 1O 2 S 0300.00 2000.00 1000.00 1 - 0.07379480E+02 0.04377048E-01 0.06355202E-05-0.03238946E-08 0.06014399E-12 2 --0.03376432E+06-0.02946090E+03 0.07236605E+02 0.04751740E-01 0.03458707E-05 3 --0.02971627E-08 0.09124652E-12-0.03372514E+06-0.02872050E+03 4 -NAO2AL(S) 81292AL 1NA 1O 2 S 0300.00 3000.00 1000.00 1 - 0.09963634E+02 0.02329677E-01-0.08188510E-07 0.02070425E-09-0.02306699E-12 2 --0.01394255E+07-0.04932653E+03 0.03669741E+02 0.02226343E+00-0.01558734E-03 3 --0.03446683E-07 0.05383614E-10-0.01381199E+07-0.01818990E+03 4 -NAOH 80792H 1NA 1O 1 G 0300.00 5000.00 1000.00 1 - 0.05527852E+02 0.01420623E-01-0.04439615E-05 0.06635639E-09-0.03866820E-13 2 --0.02545869E+06-0.04374785E+02 0.04727895E+02 0.05001262E-01-0.04534391E-04 3 - 0.07051240E-08 0.06671123E-11-0.02537947E+06-0.07649678E+01 4 -NAOH(L) 81092H 1NA 1O 1 L 0300.00 2500.00 1000.00 1 - 0.01061400E+03-0.03116447E-02-0.02964198E-05 0.05475463E-09 0.01021178E-12 2 --0.05327943E+06-0.05120959E+03 0.01079389E+03-0.08545728E-02 0.03780039E-05 3 --0.03848777E-08 0.01384542E-11-0.05332840E+06-0.05213201E+03 4 -NAOH+ 80792H 1NA 1O 1E -1G 0300.00 5000.00 1000.00 1 - 0.05570452E+02 0.01387979E-01-0.04311444E-05 0.06372652E-09-0.03648954E-13 2 - 0.07985595E+06-0.02878876E+02 0.04974624E+02 0.04424591E-01-0.04296418E-04 3 - 0.01067747E-07 0.04168198E-11 0.07988680E+06-0.03068088E+01 4 -NCN 103190C 1N 2 G 0300.00 4000.00 1500.00 1 - 0.06652121E+02 0.06108034E-02-0.01389727E-05 0.02695549E-10 0.01669944E-13 2 - 0.05172403E+06-0.01138517E+03 0.03101270E+02 0.09981674E-01-0.09920701E-04 3 - 0.04758919E-07-0.08968626E-11 0.05285757E+06 0.07317579E+02 4 -NCO 110193C 1N 1O 1 G 0300.00 4000.00 1400.00 1 - 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 - 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 --0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 -NF 121286N 1F 1 G 0300.00 5000.00 1000.00 1 - 0.03862177E+02 0.07551806E-02-0.03044943E-05 0.05874447E-09-0.04187479E-13 2 - 0.02867243E+06 0.03457233E+02 0.02871947E+02 0.03312193E-01-0.02691159E-04 3 - 0.01121951E-07-0.02475131E-11 0.02896257E+06 0.08640247E+02 4 -NFO 121286N 1F 1O 1 G 0300.00 5000.00 1000.00 1 - 0.05174520E+02 0.01938472E-01-0.08222701E-05 0.01564291E-08-0.01104497E-12 2 --0.09670935E+05-0.05352461E+01 0.03352307E+02 0.07229966E-01-0.06951137E-04 3 - 0.03828526E-07-0.01023558E-10-0.09167035E+05 0.08854189E+02 4 -NFO2 121286N 1F 1O 2 G 0300.00 5000.00 1000.00 1 - 0.06816857E+02 0.03462640E-01-0.01492216E-04 0.02869665E-08-0.02041857E-12 2 --0.01560262E+06-0.09320129E+02 0.02447529E+02 0.01544110E+00-0.01300595E-03 3 - 0.04856383E-07-0.06852266E-11-0.01439400E+06 0.01328360E+03 4 -NH 31387H 1N 1 G 0300.00 5000.00 1000.00 1 - 0.02760249E+02 0.01375346E-01-0.04451914E-05 0.07692792E-09-0.05017592E-13 2 - 0.04207828E+06 0.05857199E+02 0.03339758E+02 0.01253009E-01-0.03491646E-04 3 - 0.04218812E-07-0.01557618E-10 0.04185047E+06 0.02507181E+02 4 -NH2 121686N 1H 2 G 0300.00 5000.00 1000.00 1 - 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 - 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 - 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 -NH3 121386N 1H 3 G 0300.00 5000.00 1000.00 1 - 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 --0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 - 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 -NNH 120186N 2H 1 G 0250.00 4000.00 1000.00 1 - 0.04415342E+02 0.01614388E-01-0.01632894E-05-0.08559846E-09 0.01614791E-12 2 - 0.02788029E+06 0.09042888E+01 0.03501344E+02 0.02053587E-01 0.07170410E-05 3 - 0.04921348E-08-0.09671170E-11 0.02833347E+06 0.06391837E+02 4 -NO 121286N 1O 1 G 0300.00 5000.00 1000.00 1 - 0.03245435E+02 0.01269138E-01-0.05015890E-05 0.09169283E-09-0.06275419E-13 2 - 0.09800840E+05 0.06417294E+02 0.03376542E+02 0.01253063E-01-0.03302751E-04 3 - 0.05217810E-07-0.02446263E-10 0.09817961E+05 0.05829590E+02 4 -NO+ 121286N 1O 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02914889E+02 0.01499335E-01-0.05727972E-05 0.01017777E-08-0.06825390E-13 2 - 0.01181869E+07 0.06844346E+02 0.03297349E+02 0.01422890E-01-0.04007441E-04 3 - 0.05670551E-07-0.02446972E-10 0.01180834E+07 0.04749948E+02 4 -NO2 121286N 1O 2 G 0300.00 5000.00 1000.00 1 - 0.04682859E+02 0.02462429E-01-0.01042259E-04 0.01976902E-08-0.01391717E-12 2 - 0.02261292E+05 0.09885985E+01 0.02670600E+02 0.07838501E-01-0.08063865E-04 3 - 0.06161715E-07-0.02320150E-10 0.02896291E+05 0.01161207E+03 4 -NO2- 121286N 1O 2E 1 G 0300.00 5000.00 1000.00 1 - 0.05043114E+02 0.02166428E-01-0.09455454E-05 0.01816314E-08-0.01238394E-12 2 --0.02621554E+06-0.01445905E+02 0.02448586E+02 0.08982507E-01-0.07853431E-04 3 - 0.03927277E-07-0.01071694E-10-0.02545097E+06 0.01213060E+03 4 -NO3 121286N 1O 3 G 0300.00 5000.00 1000.00 1 - 0.07120307E+02 0.03246228E-01-0.01431613E-04 0.02797053E-08-0.02013008E-12 2 - 0.05864479E+05-0.01213730E+03 0.01221076E+02 0.01878797E+00-0.01344321E-03 3 - 0.01274601E-07 0.01354060E-10 0.07473144E+05 0.01840203E+03 4 -O 120186O 1 G 0300.00 5000.00 1000.00 1 - 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 - 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 --0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 -O+ 121286O 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02501869E+02-0.06107262E-04 0.07324307E-07-0.03438353E-10 0.05506408E-14 2 - 0.01879553E+07 0.04372827E+02 0.02499273E+02 0.05820598E-04-0.01120922E-06 3 - 0.08232109E-10-0.01916378E-13 0.01879557E+07 0.04384826E+02 4 -O- 90589O 1E 1 G 0300.00 5000.00 1000.00 1 - 0.02559581E+02-0.07147888E-03 0.03301804E-06-0.06660944E-10 0.04900727E-14 2 - 0.01148935E+06 0.04426187E+02 0.02747263E+02-0.05724860E-02 0.02712548E-05 3 - 0.02691512E-08-0.02002357E-11 0.01144395E+06 0.03469852E+02 4 -O2 121386O 2 G 0300.00 5000.00 1000.00 1 - 0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2 --0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3 - 0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4 -O2- 121286O 2E 1 G 0300.00 5000.00 1000.00 1 - 0.03883013E+02 0.07407872E-02-0.02961776E-05 0.05724305E-09-0.04086548E-13 2 --0.07121644E+05 0.02658212E+02 0.02872292E+02 0.03359716E-01-0.02664886E-04 3 - 0.09807524E-08-0.01670957E-11-0.06829094E+05 0.07938373E+02 4 -O3 121286O 3 G 0300.00 5000.00 1000.00 1 - 0.05429371E+02 0.01820380E-01-0.07705607E-05 0.01499293E-08-0.01075563E-12 2 - 0.01523527E+06-0.03266387E+02 0.02462609E+02 0.09582781E-01-0.07087359E-04 3 - 0.01363368E-07 0.02969647E-11 0.01606152E+06 0.01214187E+03 4 -OC(OH)2 103190C 1H 2O 3 G 0300.00 4000.00 1500.00 1 - 0.01143196E+03 0.02555103E-01-0.04326538E-05-0.05781341E-09 0.01545461E-12 2 --0.07904865E+06-0.03657201E+03 0.03540332E+01 0.03042528E+00-0.02939616E-03 3 - 0.01452934E-06-0.02906245E-10-0.07522630E+06 0.02250923E+03 4 -OCHCHO 103190C 2H 2O 2 G 0300.00 4000.00 1500.00 1 - 0.01056843E+03 0.02907353E-01-0.03452401E-05-0.01037593E-08 0.02042135E-12 2 --0.02952623E+06-0.03104084E+03 0.01863564E+02 0.02298297E+00-0.01917997E-03 3 - 0.08558604E-07-0.01612346E-10-0.02634847E+06 0.01601674E+03 4 -OCHNNHO 103190C 1H 2N 2O 2G 0300.00 4000.00 1500.00 1 - 0.01241397E+03 0.04091551E-01-0.04547841E-05-0.01752324E-08 0.03271472E-12 2 --0.06754774E+05-0.04078722E+03 0.01405275E+02 0.02776281E+00-0.02088466E-03 3 - 0.08550259E-07-0.01543486E-10-0.02537631E+05 0.01937723E+03 4 -OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1 - 0.02882730E+02 0.01013974E-01-0.02276877E-05 0.02174684E-09-0.05126305E-14 2 - 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.01676165E-04 3 - 0.02387203E-07-0.08431442E-11 0.03606782E+05 0.01358860E+02 4 -OH+ 121286O 1H 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02719059E+02 0.01508571E-01-0.05029369E-05 0.08261952E-09-0.04947453E-13 2 - 0.01576341E+07 0.06234536E+02 0.03326979E+02 0.01345786E-01-0.03777168E-04 3 - 0.04687750E-07-0.01780982E-10 0.01574029E+07 0.02744042E+02 4 -OH- 121286O 1H 1E 1 G 0300.00 5000.00 1000.00 1 - 0.02846205E+02 0.01041835E-01-0.02416851E-05 0.02483215E-09-0.07775605E-14 2 --0.01807280E+06 0.04422712E+02 0.03390038E+02 0.07922381E-02-0.01943430E-04 3 - 0.02001770E-07-0.05702087E-11-0.01830494E+06 0.01249892E+02 4 -ONHNHO 103190H 2N 2O 2 G 0300.00 4000.00 1500.00 1 - 0.01005510E+03 0.03525461E-01-0.03868362E-05-0.01298654E-08 0.02398500E-12 2 - 0.07381692E+05-0.02950581E+03 0.07815142E+01 0.02605711E+00-0.02264714E-03 3 - 0.01049925E-06-0.02012847E-10 0.01062778E+06 0.02017946E+03 4 -ONHNOH 103190H 2N 2O 2 G 0300.00 4000.00 1500.00 1 - 0.01120874E+03 0.02650303E-01-0.03760644E-05-0.06355768E-09 0.01466251E-12 2 --0.05721250E+05-0.03476475E+03 0.01053271E+02 0.02809676E+00-0.02637380E-03 3 - 0.01270757E-06-0.02478550E-10-0.02244769E+05 0.01937011E+03 4 -S 121286S 1 G 0300.00 5000.00 1000.00 1 - 0.02902148E+02-0.05484546E-02 0.02764576E-05-0.05017115E-09 0.03150685E-13 2 - 0.03249423E+06 0.03838471E+02 0.03187329E+02-0.01595776E-01 0.02005531E-04 3 --0.01507081E-07 0.04931282E-11 0.03242259E+06 0.02414441E+02 4 -S(L) 120186S 1 L 0388.36 2000.00 1000.00 1 - 0.03603667E+02 0.09903341E-02-0.01011441E-04 0.04053633E-08-0.05667914E-12 2 --0.08453839E+04-0.01634471E+03-0.01270631E+03 0.09072521E+00-0.01695179E-02 3 - 0.01307064E-05-0.03527615E-09 0.01234607E+05 0.05621016E+03 4 -S(S) 120186S 1 S 0300.00 0388.36 0388.36 1 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.00000000E+00 0.00000000E+00-0.05063703E+02 0.02881935E-01-0.02133020E-03 3 - 0.08478786E-05-0.01734497E-07 0.07148263E+04 0.02871407E+03 4 -S+ 121286S 1E -1 G 0300.00 5000.00 1000.00 1 - 0.02404600E+02 0.02410909E-02-0.02041780E-05 0.06592945E-09-0.05756939E-13 2 - 0.01535223E+07 0.05924256E+02 0.02366101E+02 0.09130767E-02-0.02140284E-04 3 - 0.02076178E-07-0.07133859E-11 0.01535091E+07 0.05993094E+02 4 -S-TRIAZINE 41687C 3N 3H 3 G 0300.00 4000.00 1000.00 1 - 0.01303617E+03 0.07711820E-01-0.07724374E-05-0.04385191E-08 0.08298992E-12 2 - 0.02251663E+06-0.04777676E+03 0.04493492E+01 0.02728306E+00 0.02309305E-04 3 --0.01496844E-06 0.04546753E-10 0.02703032E+06 0.02178518E+03 4 -S2 121386S 2 G 0300.00 5000.00 1000.00 1 - 0.03904443E+02 0.06925733E-02-0.01233097E-05 0.08783809E-11 0.01374662E-13 2 - 0.01425693E+06 0.04956834E+02 0.03157673E+02 0.03099480E-01-0.01560746E-04 3 --0.01357891E-07 0.01137444E-10 0.01439187E+06 0.08596062E+02 4 -SH 121286S 1H 1 G 0300.00 5000.00 1000.00 1 - 0.03053810E+02 0.01258884E-01-0.04249169E-05 0.06929591E-09-0.04281691E-13 2 - 0.01588225E+06 0.05973551E+02 0.04133327E+02-0.03787893E-02-0.02777854E-04 3 - 0.05370112E-07-0.02394006E-10 0.01555862E+06 0.01611535E+01 4 -SI 32989SI 1 G 0300.00 4000.00 1000.00 1 - 0.02775846E+02-0.06213257E-02 0.04843696E-05-0.01275615E-08 0.01134482E-12 2 - 0.05339791E+06 0.04543298E+02 0.03113515E+02-0.02330991E-01 0.03518531E-04 3 --0.02417573E-07 0.06391902E-11 0.05335062E+06 0.03009719E+02 4 -SI(CH3)2 61991H 6C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.01092572E+03 0.07986807E-01-0.09096208E-06-0.01014552E-07 0.02037989E-11 2 - 0.01132561E+06-0.02834187E+03 0.02308663E+02 0.02773810E+00-0.01799333E-03 3 - 0.06733023E-07-0.01154743E-10 0.01442892E+06 0.01819319E+03 4 -SI(CH3)3 61991H 9C 3SI 1 G 0300.00 2500.00 1500.00 1 - 0.01536389E+03 0.01242119E+00-0.01189769E-05-0.01630302E-07 0.03308576E-11 2 --0.05218398E+05-0.05088962E+03 0.03907073E+02 0.03734813E+00-0.02072025E-03 3 - 0.06180575E-07-0.08429605E-11-0.01002462E+05 0.01138100E+03 4 -SI(CH3)3CH2 61991H 11C 4SI 1 G 0300.00 2500.00 1500.00 1 - 0.02061565E+03 0.01408136E+00-0.01497876E-05-0.01748111E-07 0.03468780E-11 2 --0.01240235E+06-0.07596671E+03 0.05258771E+02 0.04995369E+00-0.03393958E-03 3 - 0.01367592E-06-0.02513506E-10-0.06886708E+05 0.06814728E+02 4 -SI(CH3)4 61991H 12C 4SI 1 G 0300.00 2500.00 1500.00 1 - 0.02023461E+03 0.01648004E+00-0.01486572E-05-0.02161245E-07 0.04377236E-11 2 --0.03702410E+06-0.07661021E+03 0.05009315E+02 0.04952953E+00-0.02745875E-03 3 - 0.08231031E-07-0.01137614E-10-0.03140314E+06 0.06187860E+02 4 -SI(L) 90589SI 1 L 0300.00 4500.00 1000.00 1 - 0.03271263E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.04855058E+05-0.01329054E+03 0.03271263E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.04855059E+05-0.01329054E+03 4 -SI(NH2)3 42489SI 1N 3H 6 G 0300.00 3000.00 1000.00 1 - 0.01406550E+03 0.07581744E-01-0.05168510E-05-0.06743626E-08 0.01397926E-11 2 --0.01414403E+06-0.04063874E+03 0.07598413E+02 0.02435266E+00-0.04296202E-04 3 --0.01756007E-06 0.01050102E-09-0.01265343E+06-0.07808647E+02 4 -SI(NH2)4 22790SI 1N 4H 8 G 0300.00 4000.00 1000.00 1 - 0.02032107E+03 0.08289798E-01-0.07077612E-05-0.04340724E-08 0.07747068E-12 2 --0.05389855E+06-0.07730464E+03 0.08454529E+02 0.03465772E+00-0.04266782E-04 3 --0.02495363E-06 0.01365466E-09-0.05061518E+06-0.01514301E+03 4 -SI(S) 90589SI 1 S 0300.00 2500.00 1000.00 1 - 0.02530275E+02 0.08522433E-02-0.03223469E-05 0.01280821E-08-0.01850849E-12 2 --0.08395197E+04-0.01251478E+03 0.05746418E+01 0.01026485E+00-0.01775346E-03 3 - 0.01457500E-06-0.04491292E-10-0.04969951E+04-0.03400243E+02 4 -SI2 111191SI 2 G 0300.00 4000.00 1500.00 1 - 0.04402888E+02 0.01154530E-02-0.06005177E-06 0.01469072E-09-0.01357408E-13 2 - 0.07199220E+06 0.02340066E+02 0.03439839E+02 0.03440171E-01-0.04437681E-04 3 - 0.02559961E-07-0.05474618E-11 0.07222934E+06 0.07148545E+02 4 -SI2C 112989C 1SI 2 G 0300.00 5000.00 1000.00 1 - 0.06334110E+02 0.01210252E-01-0.06798289E-05 0.02244433E-08-0.02280178E-12 2 - 0.06227189E+06-0.07770097E+02 0.04157246E+02 0.07031825E-01-0.07263033E-04 3 - 0.04633583E-07-0.01493448E-10 0.06292421E+06 0.03635126E+02 4 -SI2CL5 40992SI 2CL 5 G 0300.00 4000.00 1500.00 1 - 0.01800427E+03 0.05920529E-02-0.03159743E-05 0.07962538E-09-0.07553642E-13 2 --0.08208587E+06-0.04815622E+03 0.01218195E+03 0.02086930E+00-0.02723261E-03 3 - 0.01583266E-06-0.03404617E-10-0.08066122E+06-0.01913372E+03 4 -SI2CL5H 40992H 1SI 2CL 5 G 0300.00 4000.00 1500.00 1 - 0.01977366E+03 0.01346980E-01-0.04241463E-05 0.05994784E-09-0.03079337E-13 2 --0.01018307E+07-0.05982624E+03 0.01104810E+03 0.02909474E+00-0.03536307E-03 3 - 0.01998957E-06-0.04259074E-10-0.09941194E+06-0.01536396E+03 4 -SI2CL6 40992SI 2CL 6 G 0300.00 4000.00 1500.00 1 - 0.02095456E+03 0.06904584E-02-0.03881968E-05 0.01014163E-08-0.09844696E-13 2 --0.01238540E+07-0.06426893E+03 0.01372380E+03 0.02622361E+00-0.03460508E-03 3 - 0.02024950E-06-0.04371480E-10-0.01221143E+07-0.02834094E+03 4 -SI2F6 42489SI 2F 6 G 0300.00 3000.00 1000.00 1 - 0.01830048E+03 0.02868753E-01-0.04545577E-05-0.02497900E-08 0.06630658E-12 2 --0.02928185E+07-0.05760425E+03 0.09998134E+02 0.02170314E+00-0.03875092E-04 3 --0.01670252E-06 0.09407529E-10-0.02905483E+07-0.01422886E+03 4 -SI2H2 111191H 2SI 2 G 0300.00 4000.00 1500.00 1 - 0.08099063E+02 0.01294220E-01-0.02447198E-05-0.01449512E-09 0.05867240E-13 2 - 0.04476428E+06-0.01877323E+03 0.09668390E+01 0.01932959E+00-0.01825422E-03 3 - 0.08404012E-07-0.01537228E-10 0.04712241E+06 0.01907609E+03 4 -SI2H3 90589SI 2H 3 G 0300.00 2000.00 1000.00 1 - 0.07257627E+02 0.05123860E-01-0.07633465E-05-0.06662471E-08 0.02053053E-11 2 - 0.05062055E+06-0.01031413E+03 0.03335404E+02 0.02155615E+00-0.02933937E-03 3 - 0.02287785E-06-0.07272827E-10 0.05146157E+06 0.08656853E+02 4 -SI2H5 90589SI 2H 5 G 0300.00 2000.00 1000.00 1 - 0.08451010E+02 0.09286371E-01-0.01091183E-04-0.01442367E-07 0.04250825E-11 2 - 0.02472719E+06-0.01710331E+03 0.01578848E+02 0.03549383E+00-0.04267511E-03 3 - 0.03059177E-06-0.09360425E-10 0.02630550E+06 0.01672073E+03 4 -SI2H6 90589SI 2H 6 G 0300.00 2000.00 1000.00 1 - 0.08882090E+02 0.01151395E+00-0.01216216E-04-0.01905086E-07 0.05542379E-11 2 - 0.05967242E+05-0.02265611E+03 0.05301921E+01 0.04184056E+00-0.04685249E-03 3 - 0.03179525E-06-0.09484526E-10 0.07950598E+05 0.01880453E+03 4 -SI3 32989SI 3 G 0300.00 4000.00 1000.00 1 - 0.07021585E+02 0.06981538E-02-0.04818729E-05 0.01720754E-08-0.01927025E-12 2 - 0.07429956E+06-0.08179233E+02 0.05312161E+02 0.05920181E-01-0.05075225E-04 3 - 0.05303866E-08 0.07031630E-11 0.07469502E+06 0.04036452E+01 4 -SI3H8 90589SI 3H 8 G 0300.00 2000.00 1000.00 1 - 0.01342277E+03 0.01563632E+00-0.01936565E-04-0.02388330E-07 0.07120030E-11 2 - 0.09165887E+05-0.04163000E+03 0.06319791E+01 0.06412995E+00-0.07772444E-03 3 - 0.05486969E-06-0.01646097E-09 0.01209258E+06 0.02133318E+03 4 -SI3N4(A) 42589N 4SI 3 S 0300.00 3000.00 1000.00 1 - 0.09667453E+02 0.01192721E+00-0.01709282E-04-0.01084607E-07 0.02713018E-11 2 --0.09324734E+06-0.04556492E+03 0.06631384E+02 0.02293929E+00-0.02152876E-03 3 - 0.01766237E-06-0.06632215E-10-0.09241684E+06-0.03021795E+03 4 -SIC 112989C 1SI 1 G 0300.00 5000.00 1000.00 1 - 0.05024270E+02-0.04920894E-02 0.03109315E-05-0.06901344E-09 0.05215735E-13 2 - 0.08531026E+06-0.02478798E+02 0.02427812E+02 0.09551934E-01-0.02796633E-04 3 --0.01360012E-06 0.09196323E-10 0.08546512E+06 0.09179253E+02 4 -SIC(B) 112989C 1SI 1 S 0300.00 4000.00 1000.00 1 - 0.03548057E+02 0.03636817E-01-0.01734873E-04 0.03912869E-08-0.03337953E-12 2 --0.01018858E+06-0.01967253E+03-0.03551396E+01 0.01599881E+00-0.01393327E-03 3 - 0.03314914E-07 0.07825957E-11-0.09294352E+05-0.01515388E+01 4 -SIC2 112989C 2SI 1 G 0300.00 5000.00 1000.00 1 - 0.05753726E+02 0.02067546E-01-0.01132535E-04 0.03106456E-08-0.02799937E-12 2 - 0.07200461E+06-0.05294927E+02 0.03647725E+02 0.08765100E-01-0.01079869E-03 3 - 0.07974287E-07-0.02617042E-10 0.07258578E+06 0.05481050E+02 4 -SICCH 61991H 1C 2SI 1 G 0300.00 2500.00 1500.00 1 - 0.08229114E+02 0.01220783E-01-0.01179375E-05-0.03293923E-09 0.02957217E-13 2 - 0.06029046E+06-0.01793033E+03 0.03946147E+02 0.01353938E+00-0.01476061E-03 3 - 0.08141935E-07-0.01743041E-10 0.06163490E+06 0.04400106E+02 4 -SICH 61991H 1C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.06212049E+02 0.05590981E-02-0.07015929E-06 0.03497540E-09-0.01203199E-12 2 - 0.06044180E+06-0.08520574E+02 0.03822068E+02 0.07938745E-01-0.09707239E-04 3 - 0.05877454E-07-0.01338338E-10 0.06118631E+06 0.03835953E+02 4 -SICH2 61991H 2C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.06246250E+02 0.02147775E-01-0.06406396E-06-0.02067218E-08 0.03841890E-12 2 - 0.03490992E+06-0.08995611E+02 0.02794283E+02 0.01138805E+00-0.01041700E-03 3 - 0.05368052E-07-0.01132779E-10 0.03606279E+06 0.09246714E+02 4 -SICH3 61991H 3C 1SI 1 G 0300.00 2500.00 1500.00 1 - 0.06681751E+02 0.03837387E-01-0.06162348E-06-0.04678285E-08 0.09346313E-12 2 - 0.03472013E+06-0.01022379E+03 0.02444652E+02 0.01367883E+00-0.09266249E-04 3 - 0.03704818E-07-0.06763833E-11 0.03624755E+06 0.01263619E+03 4 -SICL 121986SI 1CL 1 G 0300.00 2000.00 1000.00 1 - 0.04258460E+02 0.04020317E-02-0.02888145E-05 0.01009777E-08-0.01411012E-12 2 - 0.01775614E+06 0.04134521E+02 0.03096406E+02 0.05738623E-01-0.09740903E-04 3 - 0.07643597E-07-0.02279179E-10 0.01796795E+06 0.09603212E+02 4 -SICL2 121986SI 1CL 2 G 0300.00 2000.00 1000.00 1 - 0.06491205E+02 0.08242384E-02-0.05767737E-05 0.01972405E-08-0.02713757E-12 2 --0.02232408E+06-0.03570531E+02 0.03826666E+02 0.01308296E+00-0.02234087E-03 3 - 0.01760742E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4 -SICL2H2 121986SI 1H 2CL 2 G 0300.00 2000.00 1000.00 1 - 0.07727079E+02 0.05034189E-01-0.01095746E-04-0.04419587E-08 0.01631124E-11 2 --0.04028605E+06-0.01170816E+03 0.01100209E+02 0.03262362E+00-0.04691995E-03 3 - 0.03494565E-06-0.01036285E-09-0.03892087E+06 0.02022693E+03 4 -SICL3 121986SI 1CL 3 G 0300.00 2000.00 1000.00 1 - 0.09098097E+02 0.01405353E-01-0.09317005E-05 0.02982296E-08-0.03822011E-12 2 --0.04140193E+06-0.01455012E+03 0.04485691E+02 0.02241754E+00-0.03794196E-03 3 - 0.02973183E-06-0.08861335E-10-0.04055264E+06 0.07198771E+02 4 -SICL3CH2CH 10891C 2CL 3H 5SI 1G 0300.00 4000.00 1500.00 1 - 0.02087242E+03 0.05492755E-01-0.06829558E-05-0.01876697E-08 0.03787112E-12 2 --0.07972510E+06-0.07741949E+03 0.04624781E+02 0.04378379E+00-0.03850522E-03 3 - 0.01844376E-06-0.03709272E-10-0.07377043E+06 0.01029869E+03 4 -SICL3H 121986SI 1H 1CL 3 G 0300.00 2000.00 1000.00 1 - 0.09663121E+02 0.03563368E-01-0.01214911E-04-0.01609009E-09 0.05641710E-12 2 --0.06295557E+06-0.01894777E+03 0.02883770E+02 0.03308241E+00-0.05169241E-03 3 - 0.03949918E-06-0.01172104E-09-0.06163323E+06 0.01337466E+03 4 -SICL4 121986SI 1CL 4 G 0300.00 2000.00 1000.00 1 - 0.01170938E+03 0.01972092E-01-0.01269077E-04 0.03900188E-08-0.04756468E-12 2 --0.08347808E+06-0.02791153E+03 0.05252110E+02 0.03122067E+00-0.05254593E-03 3 - 0.04102707E-06-0.01219907E-09-0.08228177E+06 0.02575727E+02 4 -SICLH3 121986SI 1H 3CL 1 G 0300.00 2000.00 1000.00 1 - 0.05964238E+02 0.06278087E-01-0.08205635E-05-0.09280558E-08 0.02796643E-11 2 --0.01854309E+06-0.06395305E+02 0.05057173E+01 0.02703378E+00-0.03301474E-03 3 - 0.02302732E-06-0.06778703E-10-0.01730819E+06 0.02043167E+03 4 -SIF 42489SI 1F 1 G 0300.00 3000.00 1000.00 1 - 0.04120067E+02 0.03548821E-02-0.07200222E-06-0.02190434E-09 0.06764591E-13 2 --0.07561378E+05 0.02784246E+02 0.03144948E+02 0.02588557E-01-0.05795912E-05 3 --0.01807279E-07 0.01041172E-10-0.07294439E+05 0.07876774E+02 4 -SIF(NH2)2 22790SI 1F 1N 2H 4G 0300.00 4000.00 1000.00 1 - 0.01287944E+03 0.04598535E-01-0.04004441E-05-0.02374189E-08 0.04255211E-12 2 --0.05238279E+06-0.03653418E+03 0.07210094E+02 0.01764698E+00-0.02542060E-04 3 --0.01242214E-06 0.06989787E-10-0.05086706E+06-0.07024622E+02 4 -SIF(NH2)3 42489SI 1N 3H 6F 1G 0300.00 3000.00 1000.00 1 - 0.01611180E+03 0.08329222E-01-0.06023787E-05-0.07470125E-08 0.01570731E-11 2 --0.09137007E+06-0.05098123E+03 0.08388268E+02 0.02746622E+00-0.04455675E-04 3 --0.01955733E-06 0.01140721E-09-0.08947806E+06-0.01138178E+03 4 -SIF2 42489SI 1F 2 G 0300.00 3000.00 1000.00 1 - 0.06142470E+02 0.07807974E-02-0.01339312E-05-0.06264839E-09 0.01725138E-12 2 --0.07744042E+06-0.04712327E+02 0.03845345E+02 0.06038465E-01-0.01167732E-04 3 --0.04579554E-07 0.02607414E-10-0.07681634E+06 0.07272984E+02 4 -SIF2(NH2)2 42489SI 1N 2H 4F 2G 0300.00 3000.00 1000.00 1 - 0.01441477E+03 0.06110646E-01-0.04871145E-05-0.05455935E-08 0.01172714E-11 2 --0.01292757E+07-0.04308682E+03 0.07634268E+02 0.02315843E+00-0.04193827E-04 3 --0.01715351E-06 0.01016462E-09-0.01276410E+07-0.08419031E+02 4 -SIF2N 42489SI 1N 1F 2 G 0300.00 3000.00 1000.00 1 - 0.08687337E+02 0.01193488E-01-0.01992661E-05-0.09951334E-09 0.02704383E-12 2 --0.03463832E+06-0.01494053E+03 0.05102583E+02 0.09456606E-01-0.01819383E-04 3 --0.07309616E-07 0.04178902E-10-0.03367294E+06 0.03734424E+02 4 -SIF2NH2 42489SI 1N 1F 2H 2G 0300.00 3000.00 1000.00 1 - 0.09872415E+02 0.03722112E-01-0.03271338E-05-0.03321674E-08 0.07293692E-12 2 --0.08751628E+06-0.01899096E+03 0.05890444E+02 0.01285128E+00-0.01863556E-04 3 --0.08718963E-07 0.04848951E-10-0.08644527E+06 0.01756163E+02 4 -SIF3 42489SI 1F 3 G 0300.00 3000.00 1000.00 1 - 0.08524790E+02 0.01323792E-01-0.02104279E-05-0.01149504E-08 0.03055301E-12 2 --0.01223522E+07-0.01550234E+03 0.04662868E+02 0.01008788E+00-0.01805544E-04 3 --0.07769299E-07 0.04377852E-10-0.01212965E+07 0.04672966E+02 4 -SIF3NH 42489SI 1N 1F 3H 1G 0300.00 3000.00 1000.00 1 - 0.01163766E+03 0.02880769E-01-0.03357310E-05-0.02584594E-08 0.06162371E-12 2 --0.01295891E+07-0.02590718E+03 0.06013822E+02 0.01597729E+00-0.02791466E-04 3 --0.01214120E-06 0.06927415E-10-0.01280974E+07 0.03316771E+02 4 -SIF3NH2 42489SI 1N 1F 3H 2G 0300.00 3000.00 1000.00 1 - 0.01210964E+03 0.04383282E-01-0.04142245E-05-0.03989090E-08 0.08958954E-12 2 --0.01641768E+07-0.03046928E+03 0.06229403E+02 0.01778015E+00-0.02612304E-04 3 --0.01267243E-06 0.07044556E-10-0.01625849E+07 0.02045441E+01 4 -SIF3NHSIH3 42489SI 2N 1H 4F 3G 0300.00 3000.00 1000.00 1 - 0.01669941E+03 0.07789785E-01-0.08110570E-05-0.07650199E-08 0.01773956E-11 2 --0.01673412E+07-0.05080007E+03 0.06216046E+02 0.02939330E+00-0.02717745E-04 3 --0.01982878E-06 0.01002768E-09-0.01642282E+07 0.04858261E+02 4 -SIF3NSIH3 42489SI 2N 1H 3F 3G 0300.00 3000.00 1000.00 1 - 0.01599146E+03 0.06371086E-01-0.07256824E-05-0.06292690E-08 0.01495157E-11 2 --0.01331158E+07-0.04495265E+03 0.06404372E+02 0.02601982E+00-0.02491543E-04 3 --0.01769542E-06 0.08919883E-10-0.01302520E+07 0.06002945E+02 4 -SIF4 41389F 4SI 1 G 0300.00 2000.00 1000.00 1 - 0.09985301E+02 0.03532637E-01-0.01197378E-04-0.01036549E-08 0.08661585E-12 2 --0.01977200E+07-0.02472644E+03 0.02147416E+02 0.03402219E+00-0.04756874E-03 3 - 0.03252196E-06-0.08819304E-10-0.01960449E+07 0.01346315E+03 4 -SIFH3 42489SI 1F 1H 3 G 0300.00 3000.00 1000.00 1 - 0.06799678E+02 0.04747086E-01-0.04767067E-05-0.04814665E-08 0.01107761E-11 2 --0.04577024E+06-0.01261433E+03 0.02032190E+02 0.01341363E+00-0.02806381E-05 3 --0.07803291E-07 0.03337474E-10-0.04421627E+06 0.01318768E+03 4 -SIFNH 42489SI 1N 1F 1H 1G 0300.00 3000.00 1000.00 1 - 0.07163299E+02 0.01521325E-01-0.01536337E-05-0.01195933E-08 0.02684100E-12 2 --0.09065496E+05-0.06764144E+02 0.05390691E+02 0.06071319E-01-0.01359490E-04 3 --0.04267435E-07 0.02603154E-10-0.08644237E+05 0.02272065E+02 4 -SIFNH2 22790F 1SI 1N 1H 2G 0300.00 4000.00 1000.00 1 - 0.08017582E+02 0.03209103E-01-0.03361364E-05-0.01796537E-08 0.03385552E-12 2 --0.04313426E+06-0.01487024E+03 0.04214050E+02 0.01105423E+00-0.01014725E-04 3 --0.07143728E-07 0.03634923E-10-0.04200629E+06 0.05318890E+02 4 -SIH 121986SI 1H 1 G 0300.00 2000.00 1000.00 1 - 0.03110430E+02 0.01094946E-01 0.02898629E-06-0.02745104E-08 0.07051799E-12 2 - 0.04516898E+06 0.04193487E+02 0.03836010E+02-0.02702657E-01 0.06849070E-04 3 --0.05424184E-07 0.01472131E-10 0.04507593E+06 0.09350778E+01 4 -SIH2 42489SI 1H 2 G 0300.00 3000.00 1000.00 1 - 0.04142390E+02 0.02150191E-01-0.02190730E-05-0.02073725E-08 0.04741018E-12 2 - 0.03110484E+06 0.02930745E+01 0.03475092E+02 0.02139338E-01 0.07672306E-05 3 - 0.05217668E-08-0.09898824E-11 0.03147397E+06 0.04436585E+02 4 -SIH2CL 121986SI 1H 2CL 1 G 0300.00 2000.00 1000.00 1 - 0.05555902E+02 0.04046479E-01-0.06581751E-05-0.05027548E-08 0.01599110E-11 2 - 0.01912428E+05-0.01906890E+02 0.01699256E+02 0.01961407E+00-0.02622973E-03 3 - 0.01936417E-06-0.05846399E-10 0.02743662E+05 0.01683133E+03 4 -SIH2F 42489SI 1F 1H 2 G 0300.00 3000.00 1000.00 1 - 0.06020399E+02 0.03074040E-01-0.03248887E-05-0.03052243E-08 0.07098090E-12 2 --0.02347670E+06-0.05919595E+02 0.02782566E+02 0.09148257E-01-0.04186788E-05 3 --0.05388971E-07 0.02412133E-10-0.02244201E+06 0.01152854E+03 4 -SIH2F2 42489SI 1H 2F 2 G 0300.00 3000.00 1000.00 1 - 0.07997762E+02 0.03911538E-01-0.04222679E-05-0.03913812E-08 0.09171569E-12 2 --0.09682880E+06-0.01622400E+03 0.02701455E+02 0.01456545E+00-0.01163300E-04 3 --0.09685830E-07 0.04769591E-10-0.09522440E+06 0.01200689E+03 4 -SIH3 42489SI 1H 3 G 0300.00 3000.00 1000.00 1 - 0.05015906E+02 0.03732750E-01-0.03609053E-05-0.03729193E-08 0.08468490E-12 2 - 0.02190233E+06-0.04291368E+02 0.02946733E+02 0.06466764E-01 0.05991653E-05 3 --0.02218413E-07 0.03052670E-11 0.02270173E+06 0.07347948E+02 4 -SIH3NH2 42489SI 1N 1H 5 G 0300.00 3000.00 1000.00 1 - 0.08109945E+02 0.07215753E-01-0.06052251E-05-0.07086088E-08 0.01557864E-11 2 --0.08999782E+05-0.01651650E+03 0.02936348E+02 0.01674704E+00-0.03232859E-05 3 --0.09171970E-07 0.03979516E-10-0.07334716E+05 0.01141437E+03 4 -SIH3NHSIH3 42489SI 2N 1H 7 G 0300.00 3000.00 1000.00 1 - 0.01265296E+03 0.01066748E+00-0.01007336E-04-0.01081222E-07 0.02452364E-11 2 --0.01249721E+06-0.03441428E+03 0.02468750E+02 0.02940255E+00-0.06248179E-05 3 --0.01731462E-06 0.07545261E-10-0.09209690E+05 0.02059560E+03 4 -SIH3NSIH3 42489SI 2N 1H 6 G 0300.00 3000.00 1000.00 1 - 0.01201462E+03 0.09187517E-01-0.09159516E-05-0.09380967E-08 0.02156435E-11 2 - 0.01965066E+06-0.02978186E+03 0.02827574E+02 0.02580647E+00-0.04200478E-05 3 --0.01503859E-06 0.06388325E-10 0.02265351E+06 0.01997012E+03 4 -SIH3SIH2CH3 111391H 8C 1SI 2 G 0300.00 4000.00 1500.00 1 - 0.01886736E+03 0.06449996E-01-0.06896411E-05-0.02584789E-08 0.04830521E-12 2 --0.06620909E+05-0.07374424E+03 0.02132164E+02 0.04348657E+00-0.03495608E-03 3 - 0.01588231E-06-0.03150773E-10-0.02040937E+04 0.01752930E+03 4 -SIH4 121386SI 1H 4 G 0300.00 4000.00 1000.00 1 - 0.06893874E+02 0.04030501E-01-0.04183314E-05-0.02291395E-08 0.04384766E-12 2 - 0.01107037E+05-0.01749117E+03 0.02475167E+02 0.09003721E-01 0.02185394E-04 3 --0.02681423E-07-0.06621081E-11 0.02925488E+05 0.07751015E+02 4 -SIHCL2 121986SI 1H 1CL 2 G 0300.00 2000.00 1000.00 1 - 0.07229734E+02 0.02869206E-01-0.08849876E-05-0.07495866E-09 0.05752338E-12 2 --0.01971399E+06-0.07052663E+02 0.02368353E+02 0.02401088E+00-0.03717220E-03 3 - 0.02851998E-06-0.08530494E-10-0.01875884E+06 0.01614587E+03 4 -SIHF 42489SI 1F 1H 1 G 0300.00 3000.00 1000.00 1 - 0.05073509E+02 0.01533279E-01-0.01840659E-05-0.01440038E-08 0.03452517E-12 2 --0.01973880E+06-0.01079507E+02 0.03223728E+02 0.04981221E-01-0.03173051E-05 3 --0.02822231E-07 0.01247832E-10-0.01914168E+06 0.08906423E+02 4 -SIHF2 42489SI 1H 1F 2 G 0300.00 3000.00 1000.00 1 - 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3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 - 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 - 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 1.04544720E+04 4 -C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1 - 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 - 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 - 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 1.00058390E+04 4 -C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1 - 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 - 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 --3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 1.05750490E+04 4 -C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1 - 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 - 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 --6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 1.05186890E+04 4 -C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1 - 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0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4 -HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.G 1 - 0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2 - 0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3 - 0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4 -N2 121286N 2 G 0300.00 5000.00 1000.00 1 - 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 --0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 - 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 -AR 120186AR 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 -C4H P 1/93C 4H 1 0 0G 300.000 3000.000 1 - 0.77697593E+01 0.49829976E-02-0.17628546E-05 0.28144284E-09-0.16689869E-13 2 - 0.94345900E+05-0.14165274E+02 0.13186295E+01 0.38582956E-01-0.71385623E-04 3 - 0.65356359E-07-0.22617666E-10 0.95456106E+05 0.15567583E+02 4 -C4H2 P 1/93C 4H 2 0 0G 300.000 3000.000 1 - 0.86637708E+01 0.67247189E-02-0.23593397E-05 0.37506380E-09-0.22230940E-13 2 - 0.53252275E+05-0.21093503E+02-0.39201030E+00 0.51937565E-01-0.91737340E-04 3 - 0.80471986E-07-0.26898218E-10 0.54845266E+05 0.20957794E+02 4 -C6H2 P 1/93C 6H 2 0 0G 300.000 3000.000 1 - 0.13226281E+02 0.73904302E-02-0.22715381E-05 0.25875217E-09-0.55356741E-14 2 - 0.80565258E+05-0.41201176E+02-0.15932624E+01 0.80530145E-01-0.14800649E-03 3 - 0.13300031E-06-0.45332313E-10 0.83273227E+05 0.27980873E+02 4 -C6H P 1/93C 6H 1 0 0G 300.000 3000.000 1 - 0.12370055E+02 0.52177699E-02-0.16885009E-05 0.25807149E-09-0.15472851E-13 2 - 0.12158739E+06-0.34952797E+02-0.25630299E+00 0.63793827E-01-0.11440118E-03 3 - 0.10136744E-06-0.34361855E-10 0.12408855E+06 0.24930750E+02 4 -C2O 121286C 2O 1 G 0300.00 5000.00 1000.00 1 - 0.04849809E+02 0.02947585E-01-0.01090729E-04 0.01792562E-08-0.01115758E-12 2 - 0.03282055E+06-0.06453226E+01 0.03368851E+02 0.08241803E-01-0.08765145E-04 3 - 0.05569262E-07-0.01540009E-10 0.03317081E+06 0.06713314E+02 4 -C3H2 121686C 3H 2 G 0300.00 5000.00 1000.00 1 - 0.06530853E+02 0.05870316E-01-0.01720777E-04 0.02127498E-08-0.08291910E-13 2 - 0.05115214E+06-0.01122728E+03 0.02691077E+02 0.01480366E+00-0.03250551E-04 3 --0.08644363E-07 0.05284878E-10 0.05219072E+06 0.08757391E+02 4 -C3H3 82489C 3H 3 G 0300.00 4000.00 1000.00 1 - 0.08831047E+02 0.04357195E-01-0.04109067E-05-0.02368723E-08 0.04376520E-12 2 - 0.03847420E+06-0.02177919E+03 0.04754200E+02 0.01108028E+00 0.02793323E-05 3 --0.05479212E-07 0.01949629E-10 0.03988883E+06 0.05854549E+01 4 -AC3H4 40687C 3H 4 G 0300.00 5000.00 1000.00 1 - 0.05729144E+02 0.01236804E+00-0.04805627E-04 0.08601364E-08-0.05812802E-12 2 - 0.02012984E+06-0.09448668E+02-0.02131969E+01 0.03358714E+00-0.03804870E-03 3 - 0.02745838E-06-0.08690044E-10 0.02162048E+06 0.02029393E+03 4 -PC3H4 40687C 3H 4 G 0300.00 5000.00 1000.00 1 - 0.05511034E+02 0.01246956E+00-0.04814165E-04 0.08573769E-08-0.05771561E-12 2 - 0.01961967E+06-0.01079475E+03 0.06271447E+01 0.03116179E+00-0.03747664E-03 3 - 0.02964118E-06-0.09987382E-10 0.02083493E+06 0.01346880E+03 4 -H2C4O 120189H 2C 4O 1 G 0300.00 4000.00 1000.00 1 - 0.01026888E+03 0.04896164E-01-0.04885081E-05-0.02708566E-08 0.05107013E-12 2 - 0.02346903E+06-0.02815985E+03 0.04810971E+02 0.01313999E+00 0.09865073E-05 3 --0.06120720E-07 0.01640003E-10 0.02545803E+06 0.02113424E+02 4 -C5H2 20587C 5H 2 G 0300.00 5000.00 1000.00 1 - 0.01132917E+03 0.07424057E-01-0.02628189E-04 0.04082541E-08-0.02301333E-12 2 - 0.07878706E+06-0.03617117E+03 0.03062322E+02 0.02709998E+00-0.01009170E-03 3 --0.01272745E-06 0.09167219E-10 0.08114969E+06 0.07071078E+02 4 -C5H3 20387C 5H 3 G 0300.00 5000.00 1000.00 1 - 0.01078762E+03 0.09539619E-01-0.03206745E-04 0.04733323E-08-0.02512135E-12 2 - 0.06392904E+06-0.03005444E+03 0.04328720E+02 0.02352480E+00-0.05856723E-04 3 --0.01215449E-06 0.07726478E-10 0.06588531E+06 0.04173259E+02 4 -C4H4 HW /94C 4H 4 0 0G 300.000 3000.000 1 - 0.66507092E+01 0.16129434E-01-0.71938875E-05 0.14981787E-08-0.11864110E-12 2 - 0.31195992E+05-0.97952118E+01-0.19152479E+01 0.52750878E-01-0.71655944E-04 3 - 0.55072423E-07-0.17286228E-10 0.32978504E+05 0.31419983E+02 4 -n-C4H3 HW /94C 4H 3 0 0G 300.000 3000.000 1 - 0.54328279E+01 0.16860981E-01-0.94313109E-05 0.25703895E-08-0.27456309E-12 2 - 0.61600680E+05-0.15673981E+01-0.31684113E+00 0.46912100E-01-0.68093810E-04 3 - 0.53179921E-07-0.16523005E-10 0.62476199E+05 0.24622559E+02 4 -i-C4H3 AB1/93C 4H 3 0 0G 300.000 3000.000 1 - 0.90978165E+01 0.92207119E-02-0.33878441E-05 0.49160498E-09-0.14529780E-13 2 - 0.56600574E+05-0.19802597E+02 0.20830412E+01 0.40834274E-01-0.62159685E-04 3 - 0.51679358E-07-0.17029184E-10 0.58005129E+05 0.13617462E+02 4 -C2H3O T04/83O 1H 3C 2 0G 300.000 5000.000 1 - 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 - 0.49032178E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3 - 0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95714535E+01 0.30474436E+04 4 -n-C4H5 HW /94C 4H 5 0 0G 300.000 3000.000 1 - 0.98501978E+01 0.10779008E-01-0.13672125E-05-0.77200535E-09 0.18366314E-12 2 - 0.38840301E+05-0.26001846E+02 0.16305321E+00 0.39830137E-01-0.34000128E-04 3 - 0.15147233E-07-0.24665825E-11 0.41429766E+05 0.23536163E+02 4 -i-C4H5 HW /94C 4H 5 0 0G 300.000 3000.000 1 - 0.10229092E+02 0.94850138E-02-0.90406445E-07-0.12596100E-08 0.24781468E-12 2 - 0.34642812E+05-0.28564529E+02-0.19932900E-01 0.38005672E-01-0.27559450E-04 3 - 0.77835551E-08 0.40209383E-12 0.37496223E+05 0.24394241E+02 4 -n-C4H7 HW /94C 4H 7 0 0G 300.000 3000.000 1 - 0.11963392E+02 0.11425305E-01 0.78948909E-06-0.19858872E-08 0.36873645E-12 2 - 0.16962977E+05-0.37542908E+02 0.28698254E+00 0.36964495E-01-0.86277441E-05 3 --0.15051821E-07 0.89891263E-11 0.20551301E+05 0.24484467E+02 4 -C4H6 HW /94C 4H 6 0 0G 300.000 3000.000 1 - 0.88673134E+01 0.14918670E-01-0.31548716E-05-0.41841330E-09 0.15761258E-12 2 - 0.91338516E+04-0.23328171E+02 0.11284465E+00 0.34369022E-01-0.11107392E-04 3 --0.92106660E-08 0.62065179E-11 0.11802270E+05 0.23089996E+02 4 -C4H612 A 8/83C 4H 6 0 0G 300. 3000. 1000.0 1 - 0.1781557E 02 -0.4257502E-02 0.1051185E-04 -0.4473844E-08 0.5848138E-12 2 - 0.1267342E 05 -0.6982662E 02 0.1023467E 01 0.3495919E-01 -0.2200905E-04 3 - 0.6942272E-08 -0.7879187E-12 0.1811799E 05 0.1975066E 02 0.1950807E+05 4 -l-C6H4 HW /94C 6H 4 0 0G 300.000 3000.000 1 - 0.12715182E+02 0.13839662E-01-0.43765440E-05 0.31541636E-09 0.46619026E-13 2 - 0.57031148E+05-0.39464600E+02 0.29590225E+00 0.58053318E-01-0.67766756E-04 3 - 0.43376762E-07-0.11418864E-10 0.60001371E+05 0.22318970E+02 4 -c-C6H4 HW /94C 6H 4 0 0G 300.000 3000.000 1 - 0.13849209E+02 0.78807920E-02 0.18243836E-05-0.21169166E-08 0.37459977E-12 2 - 0.47446340E+05-0.50404953E+02-0.30991268E+01 0.54030564E-01-0.40839004E-04 3 - 0.10738837E-07 0.98078490E-12 0.52205711E+05 0.37415207E+02 4 -c-C6H3 FAKE C 6H 3 0 0G 300.000 3000.000 1 - 0.13849209E+02 0.78807920E-02 0.18243836E-05-0.21169166E-08 0.37459977E-12 2 - 0.47446340E+05-0.50404953E+02-0.30991268E+01 0.54030564E-01-0.40839004E-04 3 - 0.10738837E-07 0.98078490E-12 0.52205711E+05 0.37415207E+02 4 -n-C6H5 HW /94C 6H 5 0 0G 300.000 3000.000 1 - 0.16070068E+02 0.81899539E-02 0.17325165E-05-0.20624185E-08 0.36292345E-12 2 - 0.64616867E+05-0.56163742E+02-0.61135769E+00 0.65082610E-01-0.78262397E-04 3 - 0.53030828E-07-0.14946683E-10 0.68805375E+05 0.27635468E+02 4 -l-C6H6 HW /94C 6H 6 0 0G 300.000 3000.000 1 - 0.10874918E+02 0.23293324E-01-0.94495535E-05 0.16255329E-08-0.84771200E-13 2 - 0.36224055E+05-0.30326756E+02 0.59114441E-01 0.55723339E-01-0.43485274E-04 3 - 0.14487391E-07-0.52512541E-12 0.39042688E+05 0.24796795E+02 4 -c-C6H7 HW /94C 6H 7 0 0G 300.000 3000.000 1 - 0.19996841E+02 0.11189543E-02 0.11649756E-04-0.62779471E-08 0.94939508E-12 2 - 0.16730059E+05-0.83746933E+02-0.30328493E+01 0.50804518E-01-0.69150292E-05 3 --0.29715974E-07 0.16296353E-10 0.23895383E+05 0.38909180E+02 4 -n-C6H7 HW /94C 6H 7 0 0G 300.000 3000.000 1 - 0.22577469E+02-0.30737517E-02 0.14225234E-04-0.69880848E-08 0.10232874E-11 2 - 0.41228980E+05-0.91568619E+02 0.13248032E+00 0.57103366E-01-0.43712644E-04 3 - 0.15538603E-07-0.12976356E-11 0.47730512E+05 0.25339081E+02 4 -C6H8 HW /94C 6H 8 0 0G 300.000 3000.000 1 - 0.28481979E+02-0.15702948E-01 0.26771697E-04-0.11780109E-07 0.16573427E-11 2 - 0.93346445E+04-0.12500226E+03 0.15850439E+01 0.40215142E-01 0.78439543E-05 3 --0.38761325E-07 0.18545207E-10 0.17949613E+05 0.19112625E+02 4 -C6H3 HW /94C 6H 3 0 0G 300.000 3000.000 1 - 0.58188343E+01 0.27933408E-01-0.17825427E-04 0.53702536E-08-0.61707627E-12 2 - 0.85188250E+05-0.92147827E+00 0.11790619E+01 0.55547360E-01-0.73076168E-04 3 - 0.52076736E-07-0.15046964E-10 0.85647312E+05 0.19179199E+02 4 -i-C6H5 HW /94C 6H 5 0 0G 300.000 3000.000 1 - 0.22501663E+02-0.81009977E-02 0.15955695E-04-0.72310371E-08 0.10310424E-11 2 - 0.58473410E+05-0.91224777E+02-0.78585434E+00 0.60221825E-01-0.62890264E-04 3 - 0.36310730E-07-0.87000259E-11 0.64942270E+05 0.28658905E+02 4 -i-C6H7 HW /94C 6H 7 0 0G 300.000 3000.000 1 - 0.20481506E+02 0.79439697E-03 0.11450761E-04-0.60991177E-08 0.91756724E-12 2 - 0.37728426E+05-0.81812073E+02-0.17099094E+01 0.62486034E-01-0.54290707E-04 3 - 0.26959682E-07-0.58999090E-11 0.44086621E+05 0.33344772E+02 4 -A1 HW /94C 6H 6 0 0G 300.000 3000.000 1 - 0.17246994E+02 0.38420164E-02 0.82776232E-05-0.48961120E-08 0.76064545E-12 2 - 0.26646055E+04-0.71945175E+02-0.48998680E+01 0.59806932E-01-0.36710087E-04 3 - 0.32740399E-08 0.37600886E-11 0.91824570E+04 0.44095642E+02 4 -A1- HW /94C 6H 5 0 0G 300.000 3000.000 1 - 0.14493439E+02 0.75712688E-02 0.37894542E-05-0.30769500E-08 0.51347820E-12 2 - 0.33189977E+05-0.54288940E+02-0.49076147E+01 0.59790771E-01-0.45639827E-04 3 - 0.14964993E-07-0.91767826E-12 0.38733410E+05 0.46567780E+02 4 -A1C2H HW /94C 8H 6 0 0G 300.000 3000.000 1 - 0.24090759E+02 0.78232400E-03 0.11453964E-04-0.61620504E-08 0.93346685E-12 2 - 0.27429445E+05-0.10499631E+03-0.52645016E+01 0.84511042E-01-0.76597848E-04 3 - 0.33216978E-07-0.47673063E-11 0.35566242E+05 0.46378815E+02 4 -A1C2H* HW /94C 8H 5 0 0G 300.000 3000.000 1 - 0.28686157E+02-0.13869863E-01 0.22721186E-04-0.99882271E-08 0.14085851E-11 2 - 0.56047309E+05-0.12750334E+03-0.29324217E+01 0.66043675E-01-0.39500475E-04 3 --0.31830381E-08 0.85300387E-11 0.65324043E+05 0.38058685E+02 4 -A1C2H- HW /94C 8H 5 0 0G 300.000 3000.000 1 - 0.12359501E+02 0.25453357E-01-0.10606554E-04 0.18914603E-08-0.10630622E-12 2 - 0.60930461E+05-0.40900208E+02-0.44495859E+01 0.76995067E-01-0.66617038E-04 3 - 0.25038682E-07-0.19756601E-11 0.65225926E+05 0.44427948E+02 4 -n-A1C2H2 HW /94C 8H 7 0 0G 300.000 3000.000 1 - 0.30433151E+02-0.13965182E-01 0.25416972E-04-0.11354174E-07 0.16092050E-11 2 - 0.35738719E+05-0.13416492E+03-0.44899931E+01 0.78750789E-01-0.62376959E-04 3 - 0.21952140E-07-0.16960955E-11 0.45902949E+05 0.47980759E+02 4 -i-A1C2H2 HW /94C 8H 7 0 0G 300.000 3000.000 1 - 0.24365524E+02 0.11262144E-02 0.12931670E-04-0.69641146E-08 0.10540145E-11 2 - 0.33549121E+05-0.10462067E+03-0.25971584E+01 0.63454390E-01-0.20852312E-04 3 --0.22604624E-07 0.15112869E-10 0.41707375E+05 0.37893417E+02 4 -A1C2H3 HW /94C 8H 8 0 0G 300.000 3000.000 1 - 0.11303213E+02 0.33709887E-01-0.13208885E-04 0.21140962E-08-0.87311377E-13 2 - 0.11725388E+05-0.34737919E+02-0.38678493E+01 0.67947865E-01-0.25230333E-04 3 --0.18017145E-07 0.12998470E-10 0.16200269E+05 0.45271770E+02 4 -A1C2H3* HW /94C 8H 7 0 0G 300.000 3000.000 1 - 0.11563599E+02 0.30210810E-01-0.11545593E-04 0.17302320E-08-0.52379765E-13 2 - 0.40498492E+05-0.34882965E+02-0.38868685E+01 0.68168961E-01-0.34805875E-04 3 --0.56410254E-08 0.80714758E-11 0.44941359E+05 0.45943188E+02 4 -A1C2HC2H2 HW /94C 10H 7 0 0G 300.000 3000.000 1 - 0.37523422E+02-0.17028838E-01 0.28777416E-04-0.12719674E-07 0.17976818E-11 2 - 0.61041488E+05-0.17188731E+03-0.63184557E+01 0.11657917E+00-0.13638573E-03 3 - 0.88823526E-07-0.24348468E-10 0.72977062E+05 0.52624207E+02 4 -A1C2H)2 HW /94C 10H 6 0 0G 300.000 3000.000 1 - 0.39766785E+02-0.24939798E-01 0.34210185E-04-0.14473258E-07 0.20104023E-11 2 - 0.50136750E+05-0.18657632E+03-0.75570364E+01 0.12159592E+00-0.15138849E-03 3 - 0.10287488E-06-0.28950911E-10 0.62914168E+05 0.55213287E+02 4 -A2-1 HW /94C 10H 7 0 0G 300.000 3000.000 1 - 0.38380905E+02-0.23157451E-01 0.35479272E-04-0.15395457E-07 0.21609069E-11 2 - 0.32698469E+05-0.18106512E+03-0.85287294E+01 0.10334599E+00-0.91922702E-04 3 - 0.43147448E-07-0.85738135E-11 0.46335004E+05 0.63342224E+02 4 -A2-2 HW /94C 10H 7 0 0G 300.000 3000.000 1 - 0.37326401E+02-0.20478070E-01 0.33183067E-04-0.14576987E-07 0.20569137E-11 2 - 0.32840301E+05-0.17537704E+03-0.38448524E+01 0.70514679E-01-0.93748040E-05 3 --0.44051607E-07 0.24267865E-10 0.45627656E+05 0.43582001E+02 4 -A2 HW /94C 10H 8 0 0G 300.000 3000.000 1 - 0.36468643E+02-0.15419513E-01 0.30160038E-04-0.13700120E-07 0.19582730E-11 2 - 0.35091445E+04-0.17329489E+03-0.94505043E+01 0.11137849E+00-0.10345667E-03 3 - 0.52800392E-07-0.11804439E-10 0.16695594E+05 0.65187668E+02 4 -naphthyne HW /94C 10H 6 0 0G 300.000 3000.000 1 - 0.37680222E+02-0.23843173E-01 0.34590019E-04-0.14841252E-07 0.20744023E-11 2 - 0.45771934E+05-0.17676088E+03-0.68131294E+01 0.96868336E-01-0.87982247E-04 3 - 0.41858918E-07-0.82716637E-11 0.58661090E+05 0.54849548E+02 4 -A2C2H2 HW /94C 12H 9 0 0G 300.000 3000.000 1 - 0.38449295E+02-0.62794946E-02 0.24404828E-04-0.11968822E-07 0.17586878E-11 2 - 0.41090176E+05-0.17668623E+03-0.78516331E+01 0.12104863E+00-0.10531662E-03 3 - 0.46280483E-07-0.77963885E-11 0.54316234E+05 0.63654388E+02 4 -A2C2HA HW /94C 12H 8 0 0G 300.000 3000.000 1 - 0.49453674E+02-0.33857111E-01 0.46505607E-04-0.19681195E-07 0.27340769E-11 2 - 0.26851051E+05-0.23933099E+03-0.11530450E+02 0.14741433E+00-0.17302344E-03 3 - 0.11500390E-06-0.32709183E-10 0.43793129E+05 0.74391754E+02 4 -A2C2HB HW /94C 12H 8 0 0G 300.000 3000.000 1 - 0.18184774E+02 0.41343965E-01-0.17302822E-04 0.31004770E-08-0.17580817E-12 2 - 0.36171543E+05-0.73466003E+02-0.68233256E+01 0.11382083E+00-0.88584900E-04 3 - 0.25930856E-07 0.80712824E-12 0.42797719E+05 0.54592098E+02 4 -A2C2HA* HW /94C 12H 7 0 0G 300.000 3000.000 1 - 0.36614349E+02-0.60314685E-02 0.21614964E-04-0.10579910E-07 0.15563124E-11 2 - 0.60723898E+05-0.17026691E+03-0.84175968E+01 0.12391680E+00-0.12250672E-03 3 - 0.64071344E-07-0.13889583E-10 0.73248562E+05 0.61893204E+02 4 -A2C2HB* HW /94C 12H 7 0 0G 300.000 3000.000 1 - 0.44933517E+02-0.26026871E-01 0.38589074E-04-0.16646357E-07 0.23321310E-11 2 - 0.57926637E+05-0.21417279E+03-0.11824737E+02 0.14904183E+00-0.18618468E-03 3 - 0.13129460E-06-0.39145326E-10 0.73385375E+05 0.76273834E+02 4 -A2C2H)2 HW /94C 14H 8 0 0G 300.000 3000.000 1 - 0.23671062E+02 0.42137049E-01-0.17596645E-04 0.31081251E-08-0.16805216E-12 2 - 0.77926273E+05-0.99615448E+02-0.63029008E+01 0.13745695E+00-0.13055481E-03 3 - 0.60730663E-07-0.10178345E-10 0.85489430E+05 0.51891548E+02 4 -A2HR5 HW /94C 12H 9 0 0G 300.000 3000.000 1 - 0.51227890E+02-0.36250230E-01 0.50296483E-04-0.21346413E-07 0.29698119E-11 2 - 0.32111648E+05-0.25061665E+03-0.92796507E+01 0.11707741E+00-0.78334211E-04 3 - 0.10778407E-07 0.66555260E-11 0.50063973E+05 0.66712509E+02 4 -A2R5 HW /94C 12H 8 0 0G 300.000 3000.000 1 - 0.45883698E+02-0.27226903E-01 0.41569336E-04-0.18047093E-07 0.25351396E-11 2 - 0.13394574E+05-0.22304584E+03-0.97011614E+01 0.12019449E+00-0.98907694E-04 3 - 0.37240884E-07-0.41124578E-11 0.29601926E+05 0.66970596E+02 4 -A3-4 HW /94C 14H 9 0 0G 300.000 3000.000 1 - 0.55788879E+02-0.37930615E-01 0.53528085E-04-0.22830790E-07 0.31841231E-11 2 - 0.32605633E+05-0.27378882E+03-0.11266616E+02 0.14216852E+00-0.12632679E-03 3 - 0.58348800E-07-0.11184283E-10 0.52141961E+05 0.75774780E+02 4 -A3-1 HW /94C 14H 9 0 0G 300.000 3000.000 1 - 0.51812469E+02-0.28380312E-01 0.45409150E-04-0.19924162E-07 0.28118107E-11 2 - 0.34357359E+05-0.25257889E+03-0.73971558E+01 0.11464679E+00-0.57456185E-04 3 --0.14070547E-07 0.16005933E-10 0.52239715E+05 0.59582397E+02 4 -A3 HW /94C 14H 10 0 0G 300.000 3000.000 1 - 0.55916473E+02-0.35253201E-01 0.52522926E-04-0.22672634E-07 0.31770584E-11 2 - 0.32654609E+04-0.27604980E+03-0.12275226E+02 0.15032256E+00-0.13862801E-03 3 - 0.69376767E-07-0.15105445E-10 0.23030492E+05 0.78889145E+02 4 -A3C2H2 HW /94C 16H 11 0 0G 300.000 3000.000 1 - 0.47582428E+02-0.12822752E-02 0.25647692E-04-0.13378838E-07 0.20086545E-11 2 - 0.46191215E+05-0.22653258E+03-0.95893555E+01 0.15080631E+00-0.11617327E-03 3 - 0.36814228E-07-0.12802901E-11 0.62701906E+05 0.71309311E+02 4 -A3C2H HW /94C 16H 10 0 0G 300.000 3000.000 1 - 0.52165146E+02-0.13197318E-01 0.34353056E-04-0.16283892E-07 0.23677362E-11 2 - 0.34235055E+05-0.25406651E+03-0.11602674E+02 0.16824394E+00-0.16432030E-03 3 - 0.86394380E-07-0.19310567E-10 0.52172836E+05 0.75515366E+02 4 -A4H HW /94C 16H 11 0 0G 300.000 3000.000 1 - 0.53775238E+02-0.15681151E-01 0.38488797E-04-0.18134241E-07 0.26325071E-11 2 - 0.24154484E+05-0.26532764E+03-0.12209255E+02 0.15599608E+00-0.11474930E-03 3 - 0.30214796E-07 0.18287498E-11 0.43453211E+05 0.79503540E+02 4 -A4 HW /94C 16H 10 0 0G 300.000 3000.000 1 - 0.58017273E+02-0.29164989E-01 0.48728383E-04-0.21593682E-07 0.30609786E-11 2 - 0.43451016E+04-0.29017163E+03-0.13759249E+02 0.16772294E+00-0.15500121E-03 3 - 0.75759544E-07-0.15674045E-10 0.24996187E+05 0.82853027E+02 4 -A4- HW /94C 16H 9 0 0G 300.000 3000.000 1 - 0.22088816E+02 0.53355407E-01-0.22329932E-04 0.39479620E-08-0.21313176E-12 2 - 0.45200934E+05-0.96724930E+02-0.96258593E+01 0.13385314E+00-0.77600773E-04 3 --0.36330547E-08 0.13855670E-10 0.54171852E+05 0.68499725E+02 4 -P2 HW /94C 12H 10 0 0G 300.000 3000.000 1 - 0.50761871E+02-0.34501564E-01 0.50293413E-04-0.21559579E-07 0.30097192E-11 2 - 0.21538867E+04-0.24670712E+03-0.10283234E+02 0.12428707E+00-0.95990268E-04 3 - 0.32294793E-07-0.23045229E-11 0.20165258E+05 0.72707947E+02 4 -P2- HW /94C 12H 9 0 0G 300.000 3000.000 1 - 0.44711853E+02-0.22851825E-01 0.39102117E-04-0.17352100E-07 0.24579375E-11 2 - 0.33714000E+05-0.21220692E+03-0.11851097E+02 0.13545156E+00-0.13310938E-03 3 - 0.73769911E-07-0.18193003E-10 0.49878781E+05 0.81107361E+02 4 -P2-H HW /94C 12H 11 0 0G 300.000 3000.000 1 - 0.41542511E+02-0.83502531E-02 0.29097937E-04-0.14148299E-07 0.20728341E-11 2 - 0.22772937E+05-0.19578616E+03-0.99978790E+01 0.12279570E+00-0.80112615E-04 3 - 0.11102152E-07 0.64273890E-11 0.37960410E+05 0.74195984E+02 4 -C5H5 L 7/89C 5H 5 0 0G 200.000 6000.000 1 - 0.10844066d+02 0.15392837d-01-0.55630421d-05 0.90189371d-09-0.54156531d-13 2 - 0.26900566d+05-0.35254948d+02-0.95903718d+00 0.31396859d-01 0.26723794d-04 3 --0.68941872d-07 0.33301856d-10 0.30729120d+05 0.29072816d+02 0.31954258d+05 4 -C5H6 C-P10/85C 5H 6 0 0G 298.150 5000.000 1 - 0.10624320E 02 0.17735448E-01-0.62330446E-05 0.97308317E-09-0.55500130E-13 2 - 0.10772188E 05-0.35773422E 02-0.28978958E 01 0.43484777E-01-0.33511005E-05 3 --0.31103756E-07 0.16912444E-10 0.15084742E 05 0.36894760E 02 0.16068486E 05 4 -C6H5O L12/84C 6H 5O 1 0G 300.000 5000.000 1 - 0.13833984E 02 0.17618403E-01-0.60696257E-05 0.91988173E-09-0.50449181E-13 2 --0.69212549E 03-0.50392990E 02-0.18219433E 01 0.48122510E-01-0.46792302E-05 3 --0.34018594E-07 0.18649637E-10 0.42429180E 04 0.33526199E 02 0.57367379E 04 4 -C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1 - 0.14912073E 02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 --0.18375199E 05-0.55924103E 02-0.16956539E 01 0.52271299E-01-0.72024050E-05 3 --0.35859603E-07 0.20449073E-10-0.13284121E 05 0.32542160E 02-0.11594207E 05 4 -C5H4OH L 8/89C 5H 5O 1 0G 200.000 6000.000 1 - 0.13367912d+02 0.15205785d-01-0.54592258d-05 0.88134866d-09-0.52774454d-13 2 - 0.38411506d+04-0.45920839d+02-0.12822236d+01 0.49041160d-01-0.13688997d-04 3 --0.29133858d-07 0.19006964d-10 0.80087098d+04 0.30798358d+02 0.96365992d+04 4 -C5H4O P 1/93C 5H 4O 1 0G 300.000 3000.000 1 - 0.47927242E+01 0.29221680E-01-0.15997486E-04 0.42069049E-08-0.42815179E-12 2 - 0.22849286E+04-0.30131893E+01-0.23915355E+01 0.47363680E-01-0.30728171E-04 3 - 0.78031552E-08-0.25145729E-12 0.43740152E+04 0.34594337E+02 4 -C5H5O L 7/89C 5O 1H 5 0G 200.000 6000.000 1 - 0.12606422d+02 0.16747260d-01-0.61098574d-05 0.99676557d-09-0.60113201d-13 2 - 0.39313455d+04-0.42604277d+02 0.23042835d+00 0.32322691d-01 0.28900443d-04 3 --0.70679977d-07 0.33406891d-10 0.80753082d+04 0.25330974E 02 4 -END - diff --git a/applications/test/readCHEMKINIII/Make/files b/applications/test/readCHEMKINIII/Make/files deleted file mode 100644 index d20b7df0dd..0000000000 --- a/applications/test/readCHEMKINIII/Make/files +++ /dev/null @@ -1,3 +0,0 @@ -Test-readCHEMKINIII.C - -EXE = $(FOAM_USER_APPBIN)/Test-readCHEMKINIII diff --git a/applications/test/readCHEMKINIII/Make/options b/applications/test/readCHEMKINIII/Make/options deleted file mode 100644 index 233d9fa2ef..0000000000 --- a/applications/test/readCHEMKINIII/Make/options +++ /dev/null @@ -1,8 +0,0 @@ -EXE_INC = \ - -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude - -EXE_LIBS = \ - -lspecie \ - -lbasicThermophysicalModels \ - -lreactionThermophysicalModels diff --git a/applications/test/readCHEMKINIII/Test-readCHEMKINIII.C b/applications/test/readCHEMKINIII/Test-readCHEMKINIII.C deleted file mode 100644 index 7dcf27fa92..0000000000 --- a/applications/test/readCHEMKINIII/Test-readCHEMKINIII.C +++ /dev/null @@ -1,95 +0,0 @@ -/*---------------------------------------------------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation - \\/ M anipulation | -------------------------------------------------------------------------------- -License - This file is part of OpenFOAM. - - OpenFOAM is free software: you can redistribute it and/or modify it - under the terms of the GNU General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - OpenFOAM is distributed in the hope that it will be useful, but WITHOUT - ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or - FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License - for more details. - - You should have received a copy of the GNU General Public License - along with OpenFOAM. If not, see . - -\*---------------------------------------------------------------------------*/ - -#include "chemkinReader.H" -#include "argList.H" -#include "IFstream.H" -#include "OFstream.H" - -using namespace Foam; - -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // -// Main program: - -int main(int argc, char *argv[]) -{ - argList::validArgs.append("CHEMKINIIIFile"); - argList::addOption("thermo", "fileName"); - argList args(argc, argv); - - fileName thermoFileName = fileName::null; - args.optionReadIfPresent("thermo", thermoFileName); - - speciesTable dummySpecies; - - chemkinReader ck(args[1], dummySpecies, thermoFileName); - - //Info<< ck.isotopeAtomicWts() << nl - // << ck.specieNames() << nl - // << ck.speciePhase() << nl - // << ck.specieThermo() << nl - // << ck.reactions() << endl; - - const SLPtrList& reactions = ck.reactions(); - - { - OFstream reactionStream("reactions"); - reactionStream<< reactions << endl; - } - - { - IFstream reactionStream("reactions"); - - label nReactions(readLabel(reactionStream)); - reactionStream.readBeginList(args.executable().c_str()); - - PtrList testReactions(nReactions); - - forAll(testReactions, i) - { - testReactions.set - ( - i, - gasReaction::New - ( - ck.species(), - ck.speciesThermo(), - reactionStream - ) - ); - } - - reactionStream.readEndList(args.executable().c_str()); - - Info<< testReactions << endl; - } - - Info<< "End\n" << endl; - - return 0; -} - - -// ************************************************************************* // diff --git a/applications/test/readCHEMKINIII/reactions b/applications/test/readCHEMKINIII/reactions deleted file mode 100644 index 5a61fdfd54..0000000000 --- a/applications/test/readCHEMKINIII/reactions +++ /dev/null @@ -1,875 +0,0 @@ - -290 -( -reversibleArrheniusReaction - C7H16 + O2 = C7H15-1 + HO2 - (2.5e+10 0 24560.8) -reversibleArrheniusReaction - C7H16 + O2 = C7H15-2 + HO2 - (2.8e+11 0 23740.6) -reversibleArrheniusReaction - C7H16 + H = C7H15-1 + H2 - (56000 2 3857.97) -reversibleArrheniusReaction - C7H16 + H = C7H15-2 + H2 - (43800 2 2390.16) -reversibleArrheniusReaction - C7H16 + OH = C7H15-1 + H2O - (8.6e+06 1.1 913.292) -reversibleArrheniusReaction - C7H16 + OH = C7H15-2 + H2O - (4.8e+06 1.3 347.454) -reversibleArrheniusReaction - C7H16 + HO2 = C7H15-1 + H2O2 - (8e+09 0 9711.59) -reversibleArrheniusReaction - C7H16 + HO2 = C7H15-2 + H2O2 - (1e+10 0 8529.09) -reversibleArrheniusReaction - C7H16 + CH3 = C7H15-1 + CH4 - (1.3e+09 0 5837.02) -reversibleArrheniusReaction - C7H16 + CH3 = C7H15-2 + CH4 - (8e+08 0 4780.32) -reversibleArrheniusReaction - C7H16 = C7H15-1 + H - (3.972e+19 -0.95 51929.3) -reversibleArrheniusReaction - C7H16 = C7H15-2 + H - (1.248e+21 -1.34 50671.4) -reversibleArrheniusReaction - C7H16 = C4H9 + C3H7 - (2e+16 0 40612.6) -reversibleArrheniusReaction - C7H15-1 + O2 = C7H15O2 - (2e+09 0 0) -reversibleArrheniusReaction - C7H15-2 + O2 = C7H15O2 - (2e+09 0 0) -reversibleArrheniusReaction - C7H15O2 = C7H14O2H - (6e+11 0 10255) -reversibleArrheniusReaction - C7H14O2H + O2 = C7H14O2HO2 - (2.34e+08 0 0) -reversibleArrheniusReaction - C7H14O2HO2 = C7KET21 + OH - (2.965e+13 0 13435.2) -reversibleArrheniusReaction - C7KET21 = C5H11CO + CH2O + OH - (1e+16 0 21335.3) -reversibleArrheniusReaction - C5H11CHO + O2 = C5H11CO + HO2 - (2e+10 0.5 21234.7) -reversibleArrheniusReaction - C5H11CHO + OH = C5H11CO + H2O - (1e+10 0 0) -reversibleArrheniusReaction - C5H11CHO + H = C5H11CO + H2 - (4e+10 0 2113.4) -reversibleArrheniusReaction - C5H11CHO + O = C5H11CO + OH - (5e+09 0 900.712) -reversibleArrheniusReaction - C5H11CHO + HO2 = C5H11CO + H2O2 - (2.8e+09 0 6843.4) -reversibleArrheniusReaction - C5H11CHO + CH3 = C5H11CO + CH4 - (1.7e+09 0 4246.93) -reversibleArrheniusReaction - C5H11CHO + CH3O2 = C5H11CO + CH4O2 - (1e+09 0 4780.32) -reversibleArrheniusReaction - C5H11CO = C5H11 + CO - (1e+11 0 4830.64) -reversibleArrheniusReaction - C5H11 = C2H5 + C3H6 - (3.2e+13 0 14240.3) -reversibleArrheniusReaction - C7H15-1 = C2H4 + C5H11 - (2.5e+13 0 14496.9) -reversibleArrheniusReaction - C7H15-2 = CH3 + C6H12 - (3e+13 0 14995.1) -reversibleArrheniusReaction - C6H12 = C3H7 + C3H5 - (1e+16 0 34217) -reversibleArrheniusReaction - C7H15-2 = C4H9 + C3H6 - (1.2e+13 0 14894.5) -reversibleArrheniusReaction - C7H15-1 = C7H15-2 - (2e+11 0 9107.76) -reversibleArrheniusReaction - C4H9 = C3H6 + CH3 - (2.232e+17 -1.4 15513.4) -reversibleArrheniusReaction - C4H9 = C2H5 + C2H4 - (2.5e+13 0 14496.9) -reversibleArrheniusReaction - C3H7 = C2H4 + CH3 - (9.6e+13 0 15573.8) -reversibleArrheniusReaction - C3H7 = C3H6 + H - (1.25e+14 0 18567.8) -reversibleArrheniusReaction - C3H7 + O2 = C3H6 + HO2 - (1e+09 0 2505.89) -reversibleArrheniusReaction - C3H6 = C2H3 + CH3 - (6.15e+15 0 43022.9) -reversibleArrheniusReaction - C3H6 + H = C3H5 + H2 - (5e+09 0 754.787) -reversibleArrheniusReaction - C3H6 + CH3 = C3H5 + CH4 - (9e+09 0 4267.06) -reversibleArrheniusReaction - C3H6 + O2 = C3H5 + HO2 - (4e+09 0 20077.3) -reversibleArrheniusReaction - C3H6 + OH = CH3CHO + CH3 - (3.5e+08 0 0) -reversibleArrheniusReaction - C3H5 = C3H4 + H - (4e+13 0 35102.6) -reversibleArrheniusReaction - C3H5 + H = C3H4 + H2 - (1e+10 0 0) -reversibleArrheniusReaction - C3H5 + O2 = C3H4 + HO2 - (6e+08 0 5031.91) -reversibleArrheniusReaction - C3H4 + OH = C2H3 + CH2O - (1e+09 0 0) -reversibleArrheniusReaction - C3H4 + OH = C2H4 + HCO - (1e+09 0 0) -reversibleArrheniusReaction - C3H4 + O2 = C3H3 + HO2 - (4e+10 0 19705) -reversibleArrheniusReaction - C2H5 + O = CH3CHO + H - (5.3e+10 0 0) -reversibleArrheniusReaction - C2H4 + HO2 = CH3CHO + OH - (2.2e+10 0 8654.89) -reversibleArrheniusReaction - C2H4 + CH3O = CH3CHO + CH3 - (3e+10 0 7296.27) -reversibleArrheniusReaction - C2H4 + CH3O2 = CH3CHO + CH3O - (7e+10 0 7296.27) -reversibleArrheniusReaction - CH3CHO = CH3 + HCO - (7.08e+15 0 41140.9) -reversiblethirdBodyArrheniusReaction - CH3CO = CH3 + CO - ((1.8e+13 0 7245.95) (1)) -reversibleArrheniusReaction - CH3CHO + O2 = CH3CO + HO2 - (2e+10 0.5 21234.7) -reversibleArrheniusReaction - CH3CHO + H = CH3CO + H2 - (4.1e+10 0 2113.4) -reversibleArrheniusReaction - CH3CHO + OH = CH3CO + H2O - (1e+10 0 0) -reversibleArrheniusReaction - CH3CHO + O = CH3CO + OH - (5.8e+09 0 900.712) -reversibleArrheniusReaction - CH3CHO + CH3 = CH3CO + CH4 - (1.7e+09 0 4246.93) -reversibleArrheniusReaction - CH3CHO + CH2 = CH3CO + CH3 - (1.66e+09 0 1766.2) -reversibleArrheniusReaction - CH3CHO + HO2 = CH3CO + H2O2 - (1.7e+09 0 5384.15) -reversibleArrheniusReaction - CH3CHO + CH3O2 = CH3CO + CH4O2 - (1.15e+08 0 5031.91) -reversibleArrheniusReaction - CH3CO + O = CH3 + CO2 - (1e+10 0 0) -reversibleArrheniusReaction - CH3CO + H = CH3 + HCO - (1e+11 0 0) -reversibleArrheniusReaction - CH3CO + OH = CH3 + CO + OH - (3e+10 0 0) -reversibleArrheniusReaction - CH3CO + HO2 = CH3 + CO2 + OH - (3e+10 0 0) -reversibleArrheniusReaction - CH3CO + CH3 = C2H6 + CO - (5e+10 0 0) -reversibleArrheniusReaction - CH3O + CO = CH3 + CO2 - (1.57e+11 0 5937.66) -reversibleArrheniusReaction - CH3O + H = CH2O + H2 - (2e+10 0 0) -reversibleArrheniusReaction - CH3O + OH = CH2O + H2O - (1e+10 0 0) -reversibleArrheniusReaction - CH3O + O = CH2O + OH - (1e+10 0 0) -reversibleArrheniusReaction - CH3O + O2 = CH2O + HO2 - (1.2e+08 0 1308.3) -reversibleArrheniusLindemannFallOffReaction - CH3O = CH2O + H - ((2.344e+22 -2.7 15397.7) (2e+13 0 13797.5) (1)) -reversibleArrheniusReaction - CH3 + HO2 = CH3O + OH - (4.3e+10 0 0) -reversibleArrheniusReaction - CH3 + O2 = CH3O + O - (3.67e+10 0 15095.7) -reversibleArrheniusReaction - CH3 + O2 = CH2O + OH - (4.8e+07 0 4528.72) -reversibleArrheniusReaction - CH3 + O2 = CH3O2 - (3.02e+56 -15 8656.9) -reversibleArrheniusReaction - CH3O2 + HO2 = CH4O2 + O2 - (4.63e+08 0 -1299.74) -reversibleArrheniusReaction - CH3O2 + CH4 = CH4O2 + CH3 - (1.81e+08 0 9298.97) -reversibleArrheniusReaction - CH3O2 + CH3 = CH3O + CH3O - (2.41e+10 0 0) -reversibleArrheniusReaction - CH3O2 + O = CH3O + O2 - (3.61e+10 0 0) -reversibleArrheniusReaction - CH3O2 + H = CH3O + OH - (9.64e+10 0 0) -reversibleArrheniusReaction - CH3O2 + CH2O = CH4O2 + HCO - (1e+09 0 5869.73) -reversibleArrheniusReaction - CH3O2 + C2H6 = CH4O2 + C2H5 - (2.95e+08 0 7519.69) -reversibleArrheniusReaction - CH3O2 + CH3O2 = CH3O + CH3O + O2 - (2.8e+08 0 -392.489) -reversibleArrheniusReaction - CH3O2 + H2O2 = CH4O2 + HO2 - (2.4e+09 0 5031.91) -reversibleArrheniusReaction - CH4O2 = CH3O + OH - (3e+16 0 21597) -reversibleArrheniusReaction - CH3O2 + C2H4 = C2H3 + CH4O2 - (7.1e+08 0 8609.6) -reversibleArrheniusReaction - CH4O2 + OH = CH3O2 + H2O - (1e+10 0 -129.823) -reversibleArrheniusReaction - CH4O2 + O = CH3O2 + OH - (2e+10 0 2390.16) -reversibleArrheniusReaction - CH3 + O = CH2O + H - (8e+10 0 0) -reversibleArrheniusReaction - CH3 + OH = CH2 + H2O - (7500 2 2515.96) -reversibleArrheniusReaction - CH3 + OH = CH2O + H2 - (4e+09 0 0) -reversibleArrheniusReaction - CH3O + H = CH3 + OH - (1e+11 0 0) -reversiblethirdBodyArrheniusReaction - CO + O = CO2 - ((6.17e+08 0 1509.57) (1)) -reversibleArrheniusReaction - CO + OH = CO2 + H - (35100 1.3 -381.419) -reversibleArrheniusReaction - CO + O2 = CO2 + O - (1.6e+10 0 20630.8) -reversibleArrheniusReaction - HO2 + CO = CO2 + OH - (5.8e+10 0 11538.2) -reversibleArrheniusReaction - H2 + O2 = OH + OH - (1.7e+10 0 24042.5) -reversibleArrheniusReaction - H2 + OH = H2O + H - (1.17e+06 1.3 1824.57) -reversibleArrheniusReaction - O + OH = O2 + H - (4e+11 -0.5 0) -reversibleArrheniusReaction - O + H2 = OH + H - (50.6 2.67 3165.07) -reversibleArrheniusReaction - H + HO2 = O + H2O - (3.1e+07 0 1806.46) -reversiblethirdBodyArrheniusReaction - O + OH = HO2 - ((1e+10 0 0) (1 N2 0.7 CO 2 CO2 5 H2 3.3 H2O 6)) -reversiblethirdBodyArrheniusReaction - H + O2 = HO2 - ((2.8e+12 -0.86 0) (1 O2 0 N2 0 CO 0.75 CO2 1.5 H2O 0 C2H6 1.5)) -reversibleArrheniusReaction - H + O2 + O2 = HO2 + O2 - (2.08e+13 -1.24 0) -reversibleArrheniusReaction - H + O2 + H2O = HO2 + H2O - (1.126e+13 -0.76 0) -reversibleArrheniusReaction - H + O2 + N2 = HO2 + N2 - (2.6e+13 -1.24 0) -reversibleArrheniusReaction - OH + HO2 = H2O + O2 - (7.5e+09 0 0) -reversibleArrheniusReaction - H + HO2 = OH + OH - (1.7e+11 0 440.292) -reversibleArrheniusReaction - O + HO2 = O2 + OH - (1.4e+10 0 539.924) -reversibleArrheniusReaction - OH + OH = O + H2O - (600000 1.3 0) -reversiblethirdBodyArrheniusReaction - H + H = H2 - ((1e+12 -1 0) (1 CO2 0 H2 0 H2O 0)) -reversibleArrheniusReaction - H + H + H2 = H2 + H2 - (9.2e+10 -0.6 0) -reversibleArrheniusReaction - H + H + H2O = H2 + H2O - (6e+13 -1.25 0) -reversibleArrheniusReaction - H + H + CO2 = H2 + CO2 - (5.49e+14 -2 0) -reversiblethirdBodyArrheniusReaction - H + OH = H2O - ((1.6e+16 -2 0) (1)) -reversiblethirdBodyArrheniusReaction - H + O = OH - ((6.2e+10 -0.6 0) (1)) -reversiblethirdBodyArrheniusReaction - O + O = O2 - ((1.89e+07 0 -899.706) (1)) -reversibleArrheniusReaction - H + HO2 = H2 + O2 - (1.25e+10 0 0) -reversibleArrheniusReaction - HO2 + HO2 = H2O2 + O2 - (2e+09 0 0) -reversibleArrheniusTroeFallOffReaction - OH + OH = H2O2 - ((4.3e+12 -0.9 -855.425) (7.6e+10 -0.37 0) (0.7346 94 1756 5182) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -reversibleArrheniusReaction - H2O2 + H = HO2 + H2 - (1.6e+09 0 1912.13) -reversibleArrheniusReaction - H2O2 + OH = H2O + HO2 - (1e+10 0 905.744) -reversibleArrheniusReaction - H2O2 + H = H2O + OH - (1e+10 0 1806.46) -reversibleArrheniusReaction - H2O2 + O = H2O + O2 - (8.4e+08 0 2143.59) -reversibleArrheniusReaction - H2O2 + O = OH + HO2 - (2e+10 0 2968.83) -reversibleArrheniusReaction - H2 + HO2 = H2O + OH - (6.5e+08 0 9460) -reversibleArrheniusReaction - CO2 + N = NO + CO - (1.9e+08 0 1710.85) -reversibleArrheniusReaction - N2O + O = N2 + O2 - (1.4e+09 0 5439.5) -reversibleArrheniusReaction - N2O + O = NO + NO - (2.9e+10 0 11648.9) -reversibleArrheniusReaction - N2O + H = N2 + OH - (4.4e+11 0 9500.25) -reversibleArrheniusReaction - N2O + OH = N2 + HO2 - (2e+09 0 10597.2) -reversiblethirdBodyArrheniusReaction - N2O = N2 + O - ((1.3e+08 0 30000.3) (1)) -reversibleArrheniusReaction - N + NO = N2 + O - (3.27e+09 0.3 0) -reversibleArrheniusReaction - N + O2 = NO + O - (6.4e+06 1 3160.04) -reversibleArrheniusReaction - N + OH = NO + H - (7.333e+10 0 563.574) -reversibleArrheniusReaction - CH2O + O2 = HCO + HO2 - (6.2e+10 0 19624.5) -reversibleArrheniusReaction - CH2O + O = HCO + OH - (4.1e+08 0.57 1388.81) -reversibleArrheniusReaction - CH2O + H = HCO + H2 - (219000 1.8 1509.57) -reversibleArrheniusReaction - CH2O + OH = HCO + H2O - (2.43e+07 1.18 -224.926) -reversibleArrheniusReaction - CH2O + HO2 = HCO + H2O2 - (3e+09 0 4025.53) -reversiblethirdBodyArrheniusReaction - CH2O = CO + H2 - ((6.25e+12 0 34991.9) (1)) -reversiblethirdBodyArrheniusReaction - CH2O = HCO + H - ((3.3e+13 0 40758.5) (1)) -reversibleArrheniusReaction - HCO + HCO = CH2O + CO - (3.01e+10 0 0) -reversibleArrheniusReaction - HCO + OH = H2O + CO - (1e+11 0 0) -reversibleArrheniusReaction - HCO + H = H2 + CO - (1.19e+10 0.3 0) -reversibleArrheniusReaction - HCO + O = OH + CO - (3e+10 0 0) -reversibleArrheniusReaction - HCO + O = H + CO2 - (3e+10 0 0) -reversibleArrheniusReaction - HCO + O2 = HO2 + CO - (3.3e+10 -0.4 0) -reversiblethirdBodyArrheniusReaction - HCO = H + CO - ((1.87e+14 -1 8554.25) (1)) -reversibleArrheniusReaction - HCO + HO2 = CO2 + OH + H - (3e+10 0 0) -reversibleArrheniusReaction - CH4 + O2 = CH3 + HO2 - (7.9e+10 0 28178.7) -reversibleArrheniusReaction - CH4 + H = CH3 + H2 - (660000 1.6 5454.59) -reversibleArrheniusReaction - CH4 + OH = CH3 + H2O - (1600 2.1 1237.85) -reversibleArrheniusReaction - CH4 + O = CH3 + OH - (1.02e+06 1.5 4329.46) -reversibleArrheniusReaction - CH4 + HO2 = CH3 + H2O2 - (1e+10 0 9409.68) -reversibleArrheniusReaction - CH4 + CH2 = CH3 + CH3 - (4e+09 0 -286.819) -reversibleArrheniusReaction - CH3 + CH2O = CH4 + HCO - (5.5 2.8 3019.15) -reversibleArrheniusReaction - CH3 + HCO = CH4 + CO - (1.2e+11 0 0) -reversibleArrheniusReaction - CH3 + H = CH4 - (1.9e+33 -7 4553.88) -reversibleArrheniusReaction - CH3 + H = CH2 + H2 - (9e+10 0 7598.19) -reversibleArrheniusReaction - CH3 + CH3O = CH4 + CH2O - (3.3e+11 0 0) -reversibleArrheniusTroeFallOffReaction - CH3 + CH3 = C2H6 - ((1.77e+44 -9.67 3129.85) (2.12e+13 -0.97 311.979) (0.5325 151 1038 4970) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -reversibleArrheniusReaction - CH3 + CH3 = C2H5 + H - (4.99e+09 0.1 5333.83) -reversibleArrheniusReaction - CH2 + OH = CH2O + H - (2.5e+10 0 0) -reversibleArrheniusReaction - CH2 + O2 = HCO + OH - (4.3e+07 0 -251.596) -reversibleArrheniusReaction - CH2 + O2 = CO2 + H2 - (6.9e+08 0 251.596) -reversibleArrheniusReaction - CH2 + O2 = CO + H2O - (2e+07 0 -503.191) -reversibleArrheniusReaction - CH2 + O2 = CH2O + O - (5e+10 0 4528.72) -reversibleArrheniusReaction - CH2 + O2 = CO2 + H + H - (1.6e+09 0 503.191) -reversibleArrheniusReaction - CH2 + O2 = CO + OH + H - (8.6e+07 0 -251.596) -reversibleArrheniusReaction - CH2 + CH2 = C2H2 + H2 - (1.2e+10 0 402.553) -reversibleArrheniusReaction - CH2 + CH2 = C2H2 + H + H - (1.2e+11 0 402.553) -reversibleArrheniusReaction - CH2 + CO2 = CH2O + CO - (1e+08 0 503.191) -reversibleArrheniusReaction - CH3 + HCO = CH2O + CH2 - (3e+10 0 0) -reversibleArrheniusReaction - CH3 + C2H4 = CH4 + C2H3 - (0.00662 3.7 4771.26) -reversibleArrheniusReaction - CH3 + CH3 = C2H4 + H2 - (1e+12 0 15598.9) -reversibleArrheniusReaction - CH3 + CH2 = C2H4 + H - (3e+10 0 -286.819) -reversibleArrheniusReaction - C2H4 + H = C2H3 + H2 - (1.1e+11 0 4277.13) -reversibleArrheniusReaction - C2H4 + O = CH3 + HCO - (1.6e+06 1.2 375.381) -reversibleArrheniusReaction - C2H4 + O = CH2O + CH2 - (30 1.88 90.5744) -reversibleArrheniusReaction - C2H4 + O = C2H3 + OH - (15100 1.91 1907.09) -reversibleArrheniusReaction - C2H4 + OH = CH2O + CH3 - (6e+10 0 483.064) -reversibleArrheniusReaction - C2H4 + HO2 = C2H3 + H2O2 - (7.1e+08 0 8609.6) -reversibleArrheniusReaction - C2H4 + OH = C2H3 + H2O - (6.02e+10 0 2996.5) -reversiblethirdBodyArrheniusReaction - C2H4 = C2H2 + H2 - ((1.5e+12 0 28078.1) (1)) -reversiblethirdBodyArrheniusReaction - C2H4 = C2H3 + H - ((2.6e+14 0 48593.2) (1)) -reversibleArrheniusReaction - C2H4 + H = C2H5 - (2.6e+40 -9.25 26457.8) -reversibleArrheniusReaction - C2H6 + O2 = C2H5 + HO2 - (1e+10 0 24636.2) -reversibleArrheniusReaction - C2H5 + O2 = C2H4 + HO2 - (2e+07 0 -1107.02) -reversibleArrheniusReaction - C2H4 + O2 = C2H3 + HO2 - (4.2e+11 0 28978.8) -reversibleArrheniusReaction - C2H4 + C2H4 = C2H5 + C2H3 - (5e+11 0 32556.5) -reversibleArrheniusReaction - C2H5 + HO2 = C2H4 + H2O2 - (3e+08 0 0) -reversibleArrheniusReaction - C2H2 + O2 = HCO + HCO - (4e+09 0 14089.4) -reversibleArrheniusReaction - C2H2 + O = CH2 + CO - (10200 2 956.063) -reversiblethirdBodyArrheniusReaction - C2H2 + H = C2H3 - ((5.54e+06 0 1212.69) (1)) -reversibleArrheniusReaction - C2H3 + H = C2H2 + H2 - (4e+10 0 0) -reversibleArrheniusReaction - C2H3 + O2 = CH2O + HCO - (4e+09 0 -125.798) -reversibleArrheniusReaction - C2H3 + OH = C2H2 + H2O - (3e+10 0 0) -reversibleArrheniusReaction - C2H3 + CH2 = C2H2 + CH3 - (3e+10 0 0) -reversibleArrheniusReaction - C2H3 + HCO = C2H4 + CO - (6.034e+10 0 0) -reversibleArrheniusReaction - C2H3 + C2H3 = C2H2 + C2H4 - (1.45e+10 0 0) -reversibleArrheniusReaction - C2H3 + O = C2H2 + OH - (1e+10 0 0) -reversibleArrheniusReaction - C2H2 + OH = CH3 + CO - (4.83e-07 4 -1006.38) -reversibleArrheniusReaction - C2H2 + CH2 = C3H3 + H - (1.2e+10 0 3331.13) -reversibleArrheniusReaction - C3H3 + OH = C3H2 + H2O - (1e+10 0 0) -reversibleArrheniusReaction - C3H3 + O = CH2O + C2H - (1e+10 0 0) -reversibleArrheniusReaction - C2H3 = C2H2 + H - (4.6e+40 -8.8 23247.4) -reversibleArrheniusReaction - C2H2 = C2H + H - (2.373e+32 -5.28 65761.1) -reversibleArrheniusReaction - C2H + O2 = HCO + CO - (5e+10 0 754.787) -reversibleArrheniusReaction - C2H + H2 = H + C2H2 - (490 2.5 281.787) -reversibleArrheniusReaction - C2H2 + O = C2H + OH - (4.6e+16 -1.41 14567.4) -reversibleArrheniusReaction - C2H2 + OH = C2H + H2O - (33700 2 7044.68) -reversibleArrheniusReaction - C2H2 + C2H = C4H2 + H - (9.6e+10 0 0) -reversibleArrheniusReaction - C3H4 + O = C2H3 + HCO - (3.2e+09 0 1011.41) -reversibleArrheniusReaction - C3H4 + O = C2H4 + CO - (3.2e+09 0 1011.41) -reversibleArrheniusReaction - C3H4 + O = HCCO + CH3 - (6.3e+09 0 1011.41) -reversibleArrheniusReaction - C4H + H2 = H + C4H2 - (490 2.5 281.787) -reversibleArrheniusReaction - C4H2 + OH = C4H + H2O - (33700 2 7044.68) -reversibleArrheniusReaction - C4H2 + O = C3H2 + CO - (2.7e+10 0 865.489) -reversibleArrheniusReaction - C3H2 + O = C2H2 + CO - (6.8e+10 0 0) -reversibleArrheniusReaction - C3H2 + OH = HCO + C2H2 - (6.8e+10 0 0) -reversibleArrheniusReaction - C2H2 + C2H = C4H3 - (4.5e+34 -7.68 3572.66) -reversibleArrheniusReaction - C3H2 + CH2 = C4H3 + H - (5e+10 0 0) -reversibleArrheniusReaction - C4H2 + H = C4H3 - (1.1e+39 -8.72 7698.83) -reversibleArrheniusReaction - C4H3 + H = C2H2 + C2H2 - (6.3e+22 -3.34 5038.96) -reversibleArrheniusReaction - C4H3 + H = C4H2 + H2 - (1.5e+10 0 0) -reversibleArrheniusReaction - C4H3 + OH = C4H2 + H2O - (2.5e+09 0 0) -reversibleArrheniusReaction - C2H2 + HCCO = C3H3 + CO - (1e+08 0 1509.57) -reversibleArrheniusReaction - C3H2 + O2 = HCCO + CO + H - (5e+10 0 0) -reversibleArrheniusReaction - HCCO + O = H + CO + CO - (1e+11 0 0) -reversibleArrheniusReaction - HCCO + O2 = OH + 2CO - (3.2e+09 0 429.725) -reversibleArrheniusReaction - HCCO + CH2 = C2H3 + CO - (3e+10 0 0) -reversibleArrheniusReaction - HCCO + HCCO = C2H2 + CO + CO - (1e+10 0 0) -reversibleArrheniusReaction - C2H + OH = H + HCCO - (2e+10 0 0) -reversibleArrheniusTroeFallOffReaction - CH2 + CO = CH2CO - ((2.69e+27 -5.11 3570.14) (8.1e+08 0.5 2269.39) (0.5907 275 1226 5185) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -reversibleArrheniusReaction - C2H2 + OH = CH2CO + H - (2.18e-07 4.5 -503.191) -reversibleArrheniusReaction - CH2CO + H = HCCO + H2 - (5e+10 0 4025.53) -reversibleArrheniusReaction - CH2CO + H = CH3 + CO - (1.13e+10 0 1724.94) -reversibleArrheniusReaction - CH2CO + O = HCCO + OH - (5e+10 0 4025.53) -reversibleArrheniusReaction - CH2CO + O = CH2 + CO2 - (1.75e+09 0 679.308) -reversibleArrheniusReaction - CH2CO + OH = HCCO + H2O - (7.5e+09 0 1006.38) -reversibleArrheniusReaction - C2H3 + O = CH2CO + H - (3e+10 0 0) -reversibleArrheniusReaction - C3H3 + O2 = CH2CO + HCO - (3e+07 0 1448.18) -reversibleArrheniusReaction - C4H3 + O2 = HCCO + CH2CO - (7.86e+13 -1.8 0) -reversibleArrheniusReaction - O + CH2OH = OH + CH2O - (1e+10 0 0) -reversibleArrheniusTroeFallOffReaction - H + CH2O = CH2OH - ((1.27e+26 -4.82 3285.84) (5.4e+08 0.454 1811.49) (0.7187 103 1291 4160) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -reversibleArrheniusReaction - H + CH2OH = H2 + CH2O - (2e+10 0 0) -reversibleArrheniusReaction - H + CH2OH = OH + CH3 - (1.65e+08 0.65 -142.906) -reversibleArrheniusReaction - H + CH3O = H + CH2OH - (41500 1.63 968.14) -reversibleArrheniusReaction - C2H3 + O2 = O + CH2CHO - (3.03e+08 0.29 5.5351) -reversibleArrheniusReaction - C2H3 + O2 = HO2 + C2H2 - (1337 1.61 -193.225) -reversibleArrheniusReaction - O + CH3CHO = OH + CH2CHO - (2.92e+09 0 909.77) -irreversibleArrheniusReaction - O + CH3CHO = OH + CH3 + CO - (2.92e+09 0 909.77) -irreversibleArrheniusReaction - O2 + CH3CHO = HO2 + CH3 + CO - (3.01e+10 0 19699.9) -reversibleArrheniusReaction - H + CH3CHO = CH2CHO + H2 - (2.05e+06 1.16 1210.17) -irreversibleArrheniusReaction - H + CH3CHO = CH3 + H2 + CO - (2.05e+06 1.16 1210.17) -irreversibleArrheniusReaction - OH + CH3CHO = CH3 + H2O + CO - (2.343e+07 0.73 -560.052) -irreversibleArrheniusReaction - HO2 + CH3CHO = CH3 + H2O2 + CO - (3.01e+09 0 5999.55) -irreversibleArrheniusReaction - CH3 + CH3CHO = CH3 + CH4 + CO - (2720 1.77 2978.89) -reversibleArrheniusTroeFallOffReaction - H + CH2CO = CH2CHO - ((1.012e+36 -7.63 1939.3) (4.865e+08 0.422 -883.101) (0.465 201 1773 5333) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -irreversibleArrheniusReaction - O + CH2CHO = H + CH2 + CO2 - (1.5e+11 0 0) -irreversibleArrheniusReaction - O2 + CH2CHO = OH + CO + CH2O - (1.81e+07 0 0) -irreversibleArrheniusReaction - O2 + CH2CHO = OH + 2HCO - (2.35e+07 0 0) -reversibleArrheniusReaction - H + CH2CHO = CH3 + HCO - (2.2e+10 0 0) -reversibleArrheniusReaction - H + CH2CHO = CH2CO + H2 - (1.1e+10 0 0) -reversibleArrheniusReaction - OH + CH2CHO = H2O + CH2CO - (1.2e+10 0 0) -reversibleArrheniusReaction - OH + CH2CHO = HCO + CH2OH - (3.01e+10 0 0) -reversibleArrheniusTroeFallOffReaction - C3H8 = C2H5 + CH3 - ((2.237e+24 -2.88 33939.2) (9.9e+22 -1.6 42483.9) (1 1e-15 1500 1e+15) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3 C3H8 4)) -reversibleArrheniusReaction - O + C3H8 = OH + C3H7 - (193 2.68 1869.86) -reversibleArrheniusReaction - H + C3H8 = C3H7 + H2 - (1020 2.34 3399.56) -reversibleArrheniusReaction - OH + C3H8 = C3H7 + H2O - (31600 1.8 469.981) -reversibleArrheniusReaction - C3H7 + H2O2 = HO2 + C3H8 - (0.378 2.72 754.787) -reversibleArrheniusReaction - CH3 + C3H8 = C3H7 + CH4 - (0.000903 3.65 3599.83) -reversibleArrheniusReaction - C3H8 + C2H5 = C3H7 + C2H6 - (0.0009 3.65 4599.17) -reversibleArrheniusReaction - C3H8 + C2H3 = C3H7 + C2H4 - (0.6 3.3 5284.51) -reversibleArrheniusTroeFallOffReaction - CH3 + C2H4 = C3H7 - ((3e+57 -14.6 9142.98) (2550 1.6 2868.19) (0.1894 277 8748 7891) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3 C3H8 4)) -reversibleArrheniusReaction - O + C3H7 = C2H5 + CH2O - (9.64e+10 0 0) -reversibleArrheniusTroeFallOffReaction - H + C3H7 = C3H8 - ((4.42e+55 -13.545 5714.74) (3.613e+10 0 0) (0.315 369 3285 6667) (1 N2 0.7 CO 1.5 CO2 2 H2 2 H2O 6 CH4 2 C2H6 3)) -reversibleArrheniusReaction - H + C3H7 = CH3 + C2H5 - (4060 2.19 447.84) -reversibleArrheniusReaction - CH2 + C3H8 = CH3 + C3H7 - (0.0015 3.46 3758.84) -reversibleArrheniusReaction - OH + C3H7 = C2H5 + CH2OH - (2.41e+10 0 0) -reversibleArrheniusReaction - HO2 + C3H7 = O2 + C3H8 - (2.55e+07 0.255 -474.509) -irreversibleArrheniusReaction - HO2 + C3H7 = OH + C2H5 + CH2O - (2.41e+10 0 0) -reversibleArrheniusReaction - CH3 + C3H7 = 2C2H5 - (1.927e+10 -0.32 0) -reversibleArrheniusReaction - C3H7 + CH3 = CH4 + C3H6 - (1.1e+10 0 0) -reversibleArrheniusReaction - C3H6 + C2H5 = C3H5 + C2H6 - (0.00223 3.5 3341.19) -reversibleArrheniusReaction - C3H6 + O = CH3 + CH3CO - (68 2.56 -568.606) -) -