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USC Mech II

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This commit is contained in:
Yeongdo Park 2018-11-07 02:14:09 +09:00
parent cc6947f920
commit efa236ca05
7 changed files with 22872 additions and 0 deletions
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USC_MECH_II/USC_Mech_ver_II.txt Normal file
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USC_MECH_II/foamUSC_MECH_II Normal file
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USC_MECH_II/foamUSC_MECH_THERMO Normal file
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USC_MECH_II/therm.dat Normal file
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THERMO ALL
298.000 1000.000 5000.000
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 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
HE L10/90HE 1 0 0 0G 200.000 6000.000 1000. 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4
NE L10/92NE 1 0 0 0G 200.000 6000.000 1000.00 1
0.25000000E+01 0. 0. 0. 0. 2
-0.74537500E+03 0.33553227E+01 0.25000000E+01 0. 0. 3
0. 0. -0.74537498E+03 0.33553227E+01 0.00000000E+00 4
C(S) P 4/83C 1 0 0 0C 200.000 5000.000 12.01100 1
0.14556924e+01 0.17170638e-02-0.69758410e-06 0.13528316e-09-0.96764905e-14 2
-0.69512804e+03-0.85256842e+01-0.31087207e+00 0.44035369e-02 0.19039412e-05 3
-0.63854697e-08 0.29896425e-11-0.10865079e+03 0.11138295e+01 4
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.00 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.00 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4
OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000.00 1
2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2
3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3
-5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4.51532273E+03 4
OH"OLD" RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 8.81310600E+03 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4
CH2* L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 1.03663400E+04 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 1.00161980E+04 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4
CH2OH"OLD" GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.0 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 1.18339080E+04 4
CH2OH IU2/03C 1H 3O 1 00G 200.000 6000.00 1
5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2
-4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3
-3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4
CH3O"OLD" 121686C 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
CH3O IU1/03C 1H 3O 1 G 200.000 6000.00 1
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2
3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3
-4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
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
H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1
0.42780340E+01 0.47562804E-02-0.16301009E-05 0.25462806E-09-0.14886379E-13 2
0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02-0.23855244E-05 3
-0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 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
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 1.21852440E+04 4
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 1.18915940E+04 4
CH2CO"OLD" L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 1.17977430E+04 4
CH2CO D05/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.77850000E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.27000000E+03 1.22156480E+01 1.17977430E+04 4
CH2CHO"OLD" 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
CH2CHO D05/83O 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
-0.96950000E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3
-0.71585831E-08 0.28673851E-11 0.62000000E+02 0.95714535E+01 0.30474436E+04 4
CH2OCH"OLD" T 9/92C 2H 3O 1 0G 298.150 3000.000 1000.0 1
0.48131470E+00 0.20711914E-01-0.12693155E-04 0.34579642E-08-0.35399703E-12 2
0.15648642E+05 0.34629876E+02 0.10854772E+01 0.12845259E-01 0.24138660E-05 3
-0.44642672E-08-0.29381916E-12 0.15910655E+05 0.33395312E+02 0.16817588E+05 4
CH2OCH A12/04C 2H 3O 1 0G 298.150 3000.000 500.0 1
0.44994054E+01 0.11552625E-01-0.48144129E-05 0.89234919E-09-0.56870585E-13 2
0.17473963E+05 0.33925515E+00-0.38396084E+00 0.23879038E-01-0.12467587E-04 3
-0.17686411E-08 0.28142438E-11 0.18836203E+05 0.25741745E+02 4
CH2OCH2 T 6/92C 2H 4O 1 0G 298.150 3000.0 1000.0 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
CH3CO T 9/92C 2H 3O 1 0G 200.000 6000.0 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
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4
HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.00 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
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
C2O RUS 79C 2O 1 0 0G 200.000 6000.000 1
0.51512722E+01 0.23726722E-02-0.76135971E-06 0.11706415E-09-0.70257804E-14 2
0.33241888E+05-0.22183135E+01 0.28648610E+01 0.11990216E-01-0.18362448E-04 3
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-0.21085770E+05-0.36300453E+02-0.95193005E+00 0.57842445E-01-0.38214439E-04 3
0.46312656E-08 0.36296651E-11-0.17611047E+05 0.29239513E+02 4
C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000.000 1
1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2
2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3
-5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 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
C6H5C2H5 A 6/83C 8H 10 0 0G 300. 3000. 1000.00 1
0.3878978E 01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2
-0.5024922E 03 0.3837099E 01 -0.7266845E 01 0.1003089E 00 -0.9651715E-04 3
0.5565908E-07 -0.1453370E-10 0.1987290E 04 0.5857746E 02 0.3529492E+04 4
HOC6H4CH3 AVG CRESOL6/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1
0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2
-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3
-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4
OC6H4CH3 EST/BUR P 1/93C 7H 7O 1 0G 300.000 2500.000 1
0.22609371E+02 0.75646150E-02 0.65960894E-05-0.47150865E-08 0.80409063E-12 2
-0.82025244E+04-0.97292511E+02-0.28855777E+00 0.48003536E-01 0.18032993E-04 3
-0.61741488E-07 0.28852587E-10-0.68945581E+03 0.26720068E+02 4
bi-C6H5CH2 A 6/83C 14H 14 0 0G 300. 3000. 1000.00 1
0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2
0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3
0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4
C10H8 H6W/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
C6H4CH3 P 1/93C 7H 7 0 0G 300.000 2500.000 1
0.11615498E+02 0.27431838E-01-0.10899345E-04 0.18641830E-08-0.10191607E-12 2
0.31209334E+05-0.38994637E+02-0.31415942E+01 0.56723077E-01-0.86885111E-05 3
-0.34249616E-07 0.19266902E-10 0.35738547E+05 0.39742840E+02 4
END

635
USC_MECH_II/therm.dat.orig Normal file
View file

@ -0,0 +1,635 @@
THERMO
298.000 1000.000 5000.000
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 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
HE L10/90HE 1 0 0 0G 200.000 6000.000 1000. 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4
NE L10/92NE 1 0 0 0G 200.000 6000.000 1000.00 1
0.25000000E+01 0. 0. 0. 0. 2
-0.74537500E+03 0.33553227E+01 0.25000000E+01 0. 0. 3
0. 0. -0.74537498E+03 0.33553227E+01 0.00000000E+00 4
C(S) P 4/83C 1 0 0 0C 200.000 5000.000 12.01100 1
0.14556924e+01 0.17170638e-02-0.69758410e-06 0.13528316e-09-0.96764905e-14 2
-0.69512804e+03-0.85256842e+01-0.31087207e+00 0.44035369e-02 0.19039412e-05 3
-0.63854697e-08 0.29896425e-11-0.10865079e+03 0.11138295e+01 4
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.00 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.00 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4
OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000.00 1
2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2
3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3
-5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4.51532273E+03 4
OH"OLD" RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 8.81310600E+03 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4
CH2* L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 1.03663400E+04 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 1.00161980E+04 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4
CH2OH"OLD" GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.0 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 1.18339080E+04 4
CH2OH IU2/03C 1H 3O 1 00G 200.000 6000.00 1
5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2
-4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3
-3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4
CH3O"OLD" 121686C 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
CH3O IU1/03C 1H 3O 1 G 200.000 6000.00 1
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2
3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3
-4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
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
H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1
0.42780340E+01 0.47562804E-02-0.16301009E-05 0.25462806E-09-0.14886379E-13 2
0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02-0.23855244E-05 3
-0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 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
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 1.21852440E+04 4
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 1.18915940E+04 4
CH2CO"OLD" L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 1.17977430E+04 4
CH2CO D05/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.77850000E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.27000000E+03 1.22156480E+01 1.17977430E+04 4
CH2CHO"OLD" 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
CH2CHO D05/83O 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
-0.96950000E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3
-0.71585831E-08 0.28673851E-11 0.62000000E+02 0.95714535E+01 0.30474436E+04 4
CH2OCH"OLD" T 9/92C 2H 3O 1 0G 298.150 3000.000 1000.0 1
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C6H5C6H5 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
C6H5C2H H6W/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
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 0.60135835E+04 4
C6H5CH2 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 0.25317186E+05 4
C6H5C2H3 T12/94C 8H 8 0 0G 298.150 5000.000 1
0.16139277E+02 0.24210847E-01-0.72678359E-05 0.11392276E-08-0.72984881E-13 2
0.10249251E+05-0.61169437E+02-0.10717708E+02 0.12666725E+00-0.17762493E-03 3
0.14344049E-06-0.47616577E-10 0.16597133E+05 0.71526331E+02 0.17723291E+05 4
C6H5CH2OH L 7/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1
0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2
-0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3
-0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02-0.12077200E+05 4
C6H5CHO L 3/86C 7H 6O 1 0G 298.150 5000.000 1000.00 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+02-0.44259974E+04 4
C6H5CO EST/BUR P 1/93C 7H 5O 1 0G 300.000 2500.000 1
0.13374409E+02 0.23999289E-01-0.10465724E-04 0.21669131E-08-0.18007045E-12 2
0.69147837E+04-0.44659218E+02-0.20251155E+01 0.61512541E-01-0.31603653E-04 3
-0.69724599E-08 0.79835149E-11 0.11255803E+05 0.35778175E+02 4
C6H4O2 PUML96C 6H 4O 2 0G 300.000 5000.000 1000.000 1
0.11730840E+02 0.23614995E-01-0.10234576E-04 0.19532174E-08-0.12746022E-12 2
-0.21085770E+05-0.36300453E+02-0.95193005E+00 0.57842445E-01-0.38214439E-04 3
0.46312656E-08 0.36296651E-11-0.17611047E+05 0.29239513E+02 4
C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000.000 1
1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2
2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3
-5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 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
C6H5C2H5 A 6/83C 8H 10 0 0G 300. 3000. 1000.00 1
0.3878978E 01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2
-0.5024922E 03 0.3837099E 01 -0.7266845E 01 0.1003089E 00 -0.9651715E-04 3
0.5565908E-07 -0.1453370E-10 0.1987290E 04 0.5857746E 02 0.3529492E+04 4
HOC6H4CH3 AVG CRESOL6/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1
0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2
-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3
-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4
OC6H4CH3 EST/BUR P 1/93C 7H 7O 1 0G 300.000 2500.000 1
0.22609371E+02 0.75646150E-02 0.65960894E-05-0.47150865E-08 0.80409063E-12 2
-0.82025244E+04-0.97292511E+02-0.28855777E+00 0.48003536E-01 0.18032993E-04 3
-0.61741488E-07 0.28852587E-10-0.68945581E+03 0.26720068E+02 4
bi-C6H5CH2 A 6/83C 14H 14 0 0G 300. 3000. 1000.00 1
0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2
0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3
0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4
C10H8 H6W/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
C6H4CH3 P 1/93C 7H 7 0 0G 300.000 2500.000 1
0.11615498E+02 0.27431838E-01-0.10899345E-04 0.18641830E-08-0.10191607E-12 2
0.31209334E+05-0.38994637E+02-0.31415942E+01 0.56723077E-01-0.86885111E-05 3
-0.34249616E-07 0.19266902E-10 0.35738547E+05 0.39742840E+02 4
ENDOFDATA

635
USC_MECH_II/thermdat.txt Normal file
View file

@ -0,0 +1,635 @@
THERMO ALL
298.000 1000.000 5000.000
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 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
HE L10/90HE 1 0 0 0G 200.000 6000.000 1000. 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4
NE L10/92NE 1 0 0 0G 200.000 6000.000 1000.00 1
0.25000000E+01 0. 0. 0. 0. 2
-0.74537500E+03 0.33553227E+01 0.25000000E+01 0. 0. 3
0. 0. -0.74537498E+03 0.33553227E+01 0.00000000E+00 4
C(S) P 4/83C 1 0 0 0C 200.000 5000.000 12.01100 1
0.14556924e+01 0.17170638e-02-0.69758410e-06 0.13528316e-09-0.96764905e-14 2
-0.69512804e+03-0.85256842e+01-0.31087207e+00 0.44035369e-02 0.19039412e-05 3
-0.63854697e-08 0.29896425e-11-0.10865079e+03 0.11138295e+01 4
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.00 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.00 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4
OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000.00 1
2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2
3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3
-5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4.51532273E+03 4
OH"OLD" RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 8.81310600E+03 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4
CH2* L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 1.03663400E+04 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 1.00161980E+04 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4
CH2OH"OLD" GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.0 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 1.18339080E+04 4
CH2OH IU2/03C 1H 3O 1 00G 200.000 6000.00 1
5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2
-4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3
-3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4
CH3O"OLD" 121686C 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
CH3O IU1/03C 1H 3O 1 G 200.000 6000.00 1
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2
3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3
-4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
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
H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1
0.42780340E+01 0.47562804E-02-0.16301009E-05 0.25462806E-09-0.14886379E-13 2
0.48316688E+05 0.64023701E+00 0.32815483E+01 0.69764791E-02-0.23855244E-05 3
-0.12104432E-08 0.98189545E-12 0.48621794E+05 0.59203910E+01 0.49887266E+05 4
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3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
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CH2CHCO USC/07C 3H 3O 1 0G 300.000 5000.000 1
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0.26959682E-07-0.58999090E-11 0.44086621E+05 0.33344772E+02 4
o-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1
0.88432961E+01 0.20301474E-01-0.88674269E-05 0.17264292E-08-0.11786047E-12 2
0.49317113E+05-0.24014301E+02-0.38454189E+01 0.58391564E-01-0.48644750E-04 3
0.16770320E-07-0.78580680E-12 0.52592500E+05 0.40587132E+02 4
m-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1
0.95307283E+01 0.19178549E-01-0.80941481E-05 0.14811132E-08-0.88632260E-13 2
0.56865535E+05-0.27623203E+02-0.39450364E+01 0.59887171E-01-0.50811577E-04 3
0.17603140E-07-0.72608743E-12 0.60323117E+05 0.40899506E+02 4
p-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1
0.98300371E+01 0.18499156E-01-0.75165058E-05 0.12727610E-08-0.61767120E-13 2
0.64446117E+05-0.29418266E+02-0.39744728E+01 0.58399867E-01-0.44950713E-04 3
0.10307744E-07 0.22412619E-11 0.68058992E+05 0.41168865E+02 4
l-C6H4Z D11/99C 6H 4 0 0G 300.000 3000.000 1
0.11186811E+02 0.17122138E-01-0.73898623E-05 0.14678845E-08-0.10733922E-12 2
0.60743207E+05-0.29537384E+02 0.20895090E+01 0.53276263E-01-0.63299172E-04 3
0.40811642E-07-0.10598600E-10 0.62662203E+05 0.14613283E+02 4
nC6H5 D11/99C 6H 5 0 0G 300.000 3000.000 1
0.11263281E+02 0.19379666E-01-0.76874276E-05 0.12866819E-08-0.63244650E-13 2
0.68052773E+05-0.30487534E+02-0.27013230E+00 0.59389681E-01-0.60963321E-04 3
0.33169378E-07-0.71466453E-11 0.70785828E+05 0.26953651E+02 4
C6H5 D11/99C 6H 5 0 0G 300.000 3000.000 1
0.85973110E+01 0.22241630E-01-0.87199978E-05 0.13788785E-08-0.53146056E-13 2
0.36261047E+05-0.22954643E+02-0.36931453E+01 0.52178968E-01-0.25558427E-04 3
-0.70661121E-08 0.75833975E-11 0.39779590E+05 0.41332535E+02 4
C6H6 D11/99C 6H 6 0 0G 300.000 3000.000 1
0.91381245E+01 0.23854433E-01-0.88127726E-05 0.12099021E-08-0.18221503E-13 2
0.52043462E+04-0.29115665E+02-0.48437734E+01 0.58427613E-01-0.29485855E-04 3
-0.69390440E-08 0.82125253E-11 0.91817773E+04 0.43889832E+02 4
C5H5CH3 P 1/93C 6H 8 0 0G 300.000 2500.000 1
0.14628364E+02 0.19849248E-01-0.50529134E-05 0.10556275E-10 0.11381723E-12 2
0.55674092E+04-0.56114021E+02-0.45763016E-01 0.29978730E-01 0.61898092E-04 3
-0.11171783E-06 0.49435803E-10 0.10927480E+05 0.26558569E+02 4
C5H4CH2 P 1/93C 6H 6 0 0G 300.000 2500.000 1
0.75731055E+04-0.18843678E+02 0.17058320E-01-0.65980571E-05 0.93053393E-09 2
-0.22894220E+07-0.40003195E+05 0.78428810E+02-0.43919629E+00 0.13370259E-02 3
-0.14196110E-05 0.56357985E-09 0.22226365E+05-0.41005380E+03 4
C6H5C6H5 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
C6H5C2H H6W/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
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 0.60135835E+04 4
C6H5CH2 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 0.25317186E+05 4
C6H5C2H3 T12/94C 8H 8 0 0G 298.150 5000.000 1
0.16139277E+02 0.24210847E-01-0.72678359E-05 0.11392276E-08-0.72984881E-13 2
0.10249251E+05-0.61169437E+02-0.10717708E+02 0.12666725E+00-0.17762493E-03 3
0.14344049E-06-0.47616577E-10 0.16597133E+05 0.71526331E+02 0.17723291E+05 4
C6H5CH2OH L 7/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1
0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2
-0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3
-0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02-0.12077200E+05 4
C6H5CHO L 3/86C 7H 6O 1 0G 298.150 5000.000 1000.00 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+02-0.44259974E+04 4
C6H5CO EST/BUR P 1/93C 7H 5O 1 0G 300.000 2500.000 1
0.13374409E+02 0.23999289E-01-0.10465724E-04 0.21669131E-08-0.18007045E-12 2
0.69147837E+04-0.44659218E+02-0.20251155E+01 0.61512541E-01-0.31603653E-04 3
-0.69724599E-08 0.79835149E-11 0.11255803E+05 0.35778175E+02 4
C6H4O2 PUML96C 6H 4O 2 0G 300.000 5000.000 1000.000 1
0.11730840E+02 0.23614995E-01-0.10234576E-04 0.19532174E-08-0.12746022E-12 2
-0.21085770E+05-0.36300453E+02-0.95193005E+00 0.57842445E-01-0.38214439E-04 3
0.46312656E-08 0.36296651E-11-0.17611047E+05 0.29239513E+02 4
C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000.000 1
1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2
2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3
-5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 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
C6H5C2H5 A 6/83C 8H 10 0 0G 300. 3000. 1000.00 1
0.3878978E 01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2
-0.5024922E 03 0.3837099E 01 -0.7266845E 01 0.1003089E 00 -0.9651715E-04 3
0.5565908E-07 -0.1453370E-10 0.1987290E 04 0.5857746E 02 0.3529492E+04 4
HOC6H4CH3 AVG CRESOL6/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1
0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2
-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3
-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4
OC6H4CH3 EST/BUR P 1/93C 7H 7O 1 0G 300.000 2500.000 1
0.22609371E+02 0.75646150E-02 0.65960894E-05-0.47150865E-08 0.80409063E-12 2
-0.82025244E+04-0.97292511E+02-0.28855777E+00 0.48003536E-01 0.18032993E-04 3
-0.61741488E-07 0.28852587E-10-0.68945581E+03 0.26720068E+02 4
bi-C6H5CH2 A 6/83C 14H 14 0 0G 300. 3000. 1000.00 1
0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2
0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3
0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4
C10H8 H6W/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
C6H4CH3 P 1/93C 7H 7 0 0G 300.000 2500.000 1
0.11615498E+02 0.27431838E-01-0.10899345E-04 0.18641830E-08-0.10191607E-12 2
0.31209334E+05-0.38994637E+02-0.31415942E+01 0.56723077E-01-0.86885111E-05 3
-0.34249616E-07 0.19266902E-10 0.35738547E+05 0.39742840E+02 4
ENDOFDATA

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@ -0,0 +1,227 @@
AR 0 136.500 3.330 0.000 0.000 0.000
C 0 71.400 3.298 0.000 0.000 0.000 ! *
CH 1 80.000 2.750 0.000 0.000 0.000
CH2 1 144.000 3.800 0.000 0.000 0.000
CH2* 1 144.000 3.800 0.000 0.000 0.000
CH3 1 144.000 3.800 0.000 0.000 0.000
CH4 2 141.400 3.746 0.000 2.600 13.000
CO 1 98.100 3.650 0.000 1.950 1.800
CO2 1 244.000 3.763 0.000 2.650 2.100
HCO 2 498.000 3.590 0.000 0.000 0.000
CH2O 2 498.000 3.590 0.000 0.000 2.000
CH2OH 2 417.000 3.690 1.700 0.000 2.000
CH3O 2 417.000 3.690 1.700 0.000 2.000
CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE
C2 1 97.530 3.621 0.000 1.760 4.000
C2O 1 232.400 3.828 0.000 0.000 1.000 ! *
C2H 1 209.000 4.100 0.000 0.000 2.500
C2H2 1 209.000 4.100 0.000 0.000 2.500
H2CC 2 209.000 4.100 0.000 0.000 2.500
C2H3 2 209.000 4.100 0.000 0.000 1.000 ! *
C2H4 2 280.800 3.971 0.000 0.000 1.500
C2H5 2 252.300 4.302 0.000 0.000 1.500
C2H6 2 252.300 4.302 0.000 0.000 1.500
HCCO 2 150.000 2.500 0.000 0.000 1.000 ! *
HCCOH 2 436.000 3.970 0.000 0.000 2.000
CH2CO 2 436.000 3.970 0.000 0.000 2.000
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
C3H2 2 209.000 4.100 0.000 0.000 1.000 ! *
C3H3 2 252.000 4.760 0.000 0.000 1.000 ! JAM
aC3H4 1 252.000 4.760 0.000 0.000 1.000
pC3H4 1 252.000 4.760 0.000 0.000 1.000
cC3H4 1 252.000 4.760 0.000 0.000 1.000
CH2OCH2 1 252.000 4.760 0.000 0.000 1.000
CH2OCH 1 252.000 4.760 0.000 0.000 1.000
CH3CH2CHO 1 252.000 4.760 0.000 0.000 1.000
C4H 1 357.000 5.180 0.000 0.000 1.000
C4H2 1 357.000 5.180 0.000 0.000 1.000
H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
iC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
nC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
C4H4 2 357.000 5.180 0.000 0.000 1.000 ! JAM
iC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM
nC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM
C4H5-2 2 357.000 5.180 0.000 0.000 1.000 !
C4H6 2 357.000 5.180 0.000 0.000 1.000
C4H6-2 2 357.000 5.180 0.000 0.000 1.000
C4H612 2 357.000 5.180 0.000 0.000 1.000
CH3CHOCH2 2 357.000 5.180 0.000 0.000 1.000
C5H2 1 357.000 5.180 0.000 0.000 1.000
C5H3 1 357.000 5.180 0.000 0.000 1.000
C5H5 1 357.000 5.180 0.000 0.000 1.000
C5H6 1 357.000 5.180 0.000 0.000 1.000
lC5H7 1 357.000 5.180 0.000 0.000 1.000
C4H6O25 1 357.000 5.180 0.000 0.000 1.000
C4H6O23 1 357.000 5.180 0.000 0.000 1.000
C4H4O 1 357.000 5.180 0.000 0.000 1.000
CH2CHCO 1 357.000 5.180 0.000 0.000 1.000
CH3CHOCH2 1 357.000 5.180 0.000 0.000 1.000
CH2CHCHCHO 1 357.000 5.180 0.000 0.000 1.000
CH3CHCHCO 1 357.000 5.180 0.000 0.000 1.000
C2H3CHOCH2 1 357.000 5.180 0.000 0.000 1.000
CH3CHCHCHO 1 357.000 5.180 0.000 0.000 1.000
C6H 1 357.000 5.180 0.000 0.000 1.000
C6H2 1 357.000 5.180 0.000 0.000 1.000
C6H3 2 357.000 5.180 0.000 0.000 1.000 !
l-C6H4 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
nC6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
i-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
l-C6H6 2 412.300 5.349 0.000 0.000 1.000 !(SVE)
n-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
i-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
C6H8 2 412.300 5.349 0.000 0.000 1.000 !(JAM)
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
H 0 145.000 2.050 0.000 0.000 0.000
H2 1 38.000 2.920 0.000 0.790 280.000
H2O 2 572.400 2.605 1.844 0.000 4.000
H2O2 2 107.400 3.458 0.000 0.000 3.800
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
N2 1 97.530 3.621 0.000 1.760 4.000
O 0 80.000 2.750 0.000 0.000 0.000
O2 1 107.400 3.458 0.000 1.600 3.800
OH 1 80.000 2.750 0.000 0.000 0.000
The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated
based on the critical temperature and pressure. See H. Wang and M. Frenklach,
"Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling."
Combustion and Flame, 96:163-170 (1994)
c-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H6 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H5 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H5CH3 2 495.3 5.68 0.43 12.30 1.000 !
C6H5C2H3 2 546.2 6.00 0.13 15.00 1.000 !
C6H5CH2 2 495.3 5.68 0.43 12.30 1.000 !
C6H5C2H 2 535.6 5.72 0.77 12.00 1.000 !
A2 2 630.4 6.18 0.00 16.50 1.000 !
c-C6H7 2 464.8 5.29 0.00 10.32 0.000 ! benze
C5H4O 2 464.8 5.29 0.00 10.32 0.000 ! benze
C5H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze
C5H4OH 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H5OH 2 464.8 5.29 0.00 10.32 0.000 ! benze
aC3H5 2 266.800 4.982 0.000 0.000 1.000
CH3CCH2 2 266.800 4.982 0.000 0.000 1.000
CH3CHCH 2 266.800 4.982 0.000 0.000 1.000
C3H6 2 266.800 4.982 0.000 0.000 1.000
C3H7 2 266.800 4.982 0.000 0.000 1.000
C4H6 2 357.000 5.180 0.000 0.000 1.000
iC3H7 2 266.800 4.982 0.000 0.000 1.000
nC3H7 2 266.800 4.982 0.000 0.000 1.000
C3H8 2 266.800 4.982 0.000 0.000 1.000
C4H 1 357.000 5.180 0.000 0.000 1.000
C4H2 1 357.000 5.180 0.000 0.000 1.000
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
iC4H5 2 357.000 5.176 0.000 0.000 1.000
C4H6 2 357.000 5.176 0.000 0.000 1.000
C4H7 2 357.000 5.176 0.000 0.000 1.000
iC4H7 2 357.000 5.176 0.000 0.000 1.000
C4H81 2 357.000 5.176 0.000 0.000 1.000
C4H82 2 357.000 5.176 0.000 0.000 1.000
iC4H8 2 357.000 5.176 0.000 0.000 1.000
tC4H9 2 357.000 5.176 0.000 0.000 1.000
iC4H9 2 357.000 5.176 0.000 0.000 1.000
pC4H9 2 357.000 5.176 0.000 0.000 1.000
sC4H9 2 357.000 5.176 0.000 0.000 1.000
C4H10 2 357.000 5.176 0.000 0.000 1.000
iC4H10 2 357.000 5.176 0.000 0.000 1.000
CH3COCH3 2 357.000 5.176 0.000 0.000 1.000
C2H3CHO 2 357.000 5.176 0.000 0.000 1.000
iC4H7O 2 450.000 5.500 0.000 0.000 1.000 ! JAM
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
CH3CO 2 436.000 3.970 0.000 0.000 2.000
C5H5O(2,4) 2 494 5.2 1.6 0.0 1.0
C5H5O(1,2) 2 494 5.2 1.6 0.0 1.0
C5H5O(1,3) 2 494 5.2 1.6 0.0 1.0
C4H5 2 329 5.1 0.0 0.0 1.0
c-C4H5 2 329 5.1 0.0 0.0 1.0
C6H5CO 2 593 5.5 2.8 0.0 1.0
C6H5CHO 2 593 5.47 2.8 0.0 1.0
C6H5C2H5 2 485 5.425 0.4 0.0 1.0
C6H4O2 2 485 5.425 0.4 0.0 1.0
HOC6H4CH3 2 567 5.60 1.6 0.0 1.0
C6H5CH2OH 2 572 5.82 1.7 0.0 1.0
bi-C6H5CH2 2 620 7.24 0.0 0.0 1.0
C5H5OH 2 464.800 5.290 0.000 10.320 0.000 ! as C5H4OH, ZD99
C5H4OH 2 464.800 5.290 0.000 10.320 0.000 ! benze
o-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze
C6H5C6H5 2 676.5 6.31 0.00 20.00 1.000 ! biphe
OC6H4CH3 2 567 5.6 1.6 0.0 1.000
C10H8 2 630.4 6.18 0.00 16.50 1.000 ! napht
halene
C6H4CH3 2 495.3 5.68 0.43 12.30 1.000 !
1-15: Species name
16-80: Molecular parameters
molecule index: 0 = atom, 1= linear molec.
2 = nonlinear molec.
L-J potential well depth, e/kb (K)
L-J collision diameter, s, 
Dipole moment, f, Debye
Polarizability, `, 2
Rotational relaxation number, Zrot at 298K
Comments
END
H HE -9.66994265100 2.10026266000 -0.07705964500 0.00546112600 ! Middha et al, Proc. Comb. Inst., Vol. 29
0.93003284006 0.08015000695 -0.00947327267 0.00063458775
0.87637862374 0.10238278295 -0.01480299828 0.00098803605
1.06001553391 -0.05992751365 0.01026504945 -0.00073450868
H H2 -11.74984983000 3.15068443400 -0.25747189600 0.01589155500 ! Middha et al, Proc. Comb. Inst., Vol. 29
0.68564849197 0.15339038119 -0.01367350360 0.00032210353
0.67794933764 0.13747070299 -0.01105868963 0.00016576525
0.65119387990 0.08215979427 -0.00438944167 -0.00027358319
H2 HE -12.75127347000 3.42444798700 -0.28472577300 0.01593170100 ! Middha et al, Proc. Comb. Inst., Vol. 29
0.59534394712 0.20780905298 -0.02484767627 0.00100127755
0.67714740207 0.13579177260 -0.01142533631 0.00018885880
0.65191818266 0.08365135783 -0.00445010155 -0.00025986744
H AR -9.05107284400 1.61614185700 -0.00287779500 0.00130541500 ! AIChE 2002
0.68819287418 0.15342306998 -0.01769949486 0.00088795976
0.69683113086 0.17157988788 -0.02435683182 0.00136547873
0.67026727852 0.11433417790 -0.01504070012 0.00051875848
N H2 -11.06296595000 2.35003553100 -0.10371499000 0.00580309100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
1.31576376016 -0.13458345098 0.02492533153 -0.00119098283
6.99070003974 -2.59649971924 0.37720200602 -0.01788555212
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
N N2 -14.50976666000 3.27038987700 -0.22411274000 0.01070436600 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
1.31470940230 -0.12581573177 0.02093874922 -0.00091239288
1.18530004024 -0.00109904512 -0.00679031552 0.00082436382
H O2 -11.04103178000 2.40427694900 -0.10279690200 0.00532644300 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
1.29254489763 -0.18498887975 0.04271031056 -0.00260823132
1.99269990199 -0.27220069165 0.02059506743 0.00016444098
1.27566027457 -0.22786150854 0.04449949355 -0.00274619496
O O2 -14.60250025000 3.29049804400 -0.22351565500 0.01068641100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
1.29827044958 -0.17304622424 0.03635310801 -0.00206726443
9.96160341198 -3.95288550918 0.58275322682 -0.02828930035
1.26594984746 -0.24767207966 0.04946972829 -0.00300929402
H N2 -13.27028844000 3.51865269300 -0.29664901800 0.01643138100 ! Stallcop et al, J. Chem. Phys., 97, 3431 (1992)
1.33864596568 -0.08545398502 0.00922905086 0.00004406488
-2.20299987672 1.59160087079 -0.25339378410 0.01364477086
1.27615648812 -0.22593374251 0.04641828877 -0.00310151225
H2 N2 -10.99943193000 2.20257995900 -0.08115516500 0.00440608700 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
1.31648435027 -0.13202102692 0.02416204045 -0.00120258929
1.94229781522 -0.41910587564 0.06711915359 -0.00336850295
1.29072759648 -0.19301215992 0.03398993578 -0.00196835629
N2 N2 -16.51750614000 4.05271572500 -0.34593622800 0.01671006600 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
1.35301607939 -0.05405097875 -0.00113356164 0.00059799157
3.61489786826 -1.08630677454 0.15481851859 -0.00723438967
1.25620046061 -0.26881554497 0.05577645068 -0.00340833729
H2 H2 -9.96095484000 2.05602189500 -0.06497689600 0.00413678100 ! Stallcop et al, J. Thermophys. Heat Tra., 12, 514 (1998)
1.32208755845 -0.12074925804 0.02204710917 -0.00105955055
3.63140155962 -1.13979323643 0.16942078618 -0.00812678015
1.29811062932 -0.17814060954 0.02956707397 -0.00170200851
ENDDIFF