! Thermochemistry for HP-Mech Xueliang Yang ! Thermochemistry mainly taken from the Extended Third Millenium Ideal Gas and ! Condensed phase Thermochemical Database for Combustion (Ruscic and Burcat) THERMO 300.000 1000.000 5000.000 !!!!!!!!!!!!!!!!!!!!!!!!! ! NON CARBONATED SPECIES !!!!!!!!!!!!!!!!!!!!!!!!! AR REF ELEMENT g 5/97AR 1 0 0 0G 200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 HE REF ELEMENT g 5/97HE 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 N2 REF ELEMENT G 8/02N 2 0 0 0G 200.000 6000.000 1000. 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 H L 6/94H 1 0 0 0G 200.000 6000.000 1000.000 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 H2 REF ELEMENT tpis78H 2 0 0 0G 200.000 6000.000 1000.000 1 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 O L 1/90O 1 0 0 0G 200.000 6000.000 1000. 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 O2 REF ELEMENT RUS 89O 2 0 0 0G 200.000 6000.000 1000.000 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 OH HYDROXYL RADI IU3/03O 1H 1 0 0G 200.000 6000.000 1000.000 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 H2O L 5/89H 2O 1 0 0G 200.000 6000.000 1000.000 1 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 H2O(L) L 8/89H 2O 1 0 0L 273.150 600.000 600.000 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 7.25575005E+01-6.62445402E-01 2.56198746E-03 3 -4.36591923E-06 2.78178981E-09-4.18865499E+04-2.88280137E+02-3.43772513E+04 4 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.000 1000.000 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 HO2 T 1/09H 1O 2 0 0G 200.000 5000.000 1000.000 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000.000 1 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4 C3H6O3 Trioxane T10/10C 3H 6O 3 G 0200.00 6000.00 1000.00 1 9.924784220E+00 2.18093198E-02-7.93042731E-06 1.29091522E-09-7.77324725E-14 2 -6.25507483E+04-3.12305136E+01 3.55243730E+00 1.70629316E-03 9.91146863E-05 3 -1.31998807E-07 5.26422498E-11-5.90301584E+04 1.06184813E+01-5.72554890E+04 4 ! ! !!!!!!!!!!!!!!!!!!!!!!!!! ! C1 SPECIES !!!!!!!!!!!!!!!!!!!!!!!!! ! CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000. 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000.000 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 HCO T 5/03C 1H 1O 1 0G 200.000 6000.000 1000.000 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 HOCO ATcT/AC 1O 2H 1 0G 200.000 6000.000 1000.000 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 CH2O Formaldehy T 5/11H 2C 1O 1 0G 200.000 6000.000 1000.000 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 HCOH CH**-OH Bi T 9/09C 1H 2O 1 0G 200.000 6000.000 1000.000 1 3.65237205E+00 5.55807060E-03-1.97617181E-06 3.16823378E-10-1.88747598E-14 2 1.35536156E+04 4.22140840E+00 4.65733258E+00-9.53742306E-03 4.04679152E-05 3 -4.45317569E-08 1.64761516E-11 1.38615127E+04 1.97860732E+00 1.51034947E+04 4 HCOH(T) T 9/09C 1H 2O 1 0G 200.000 6000.000 1000.000 1 4.30968453E+00 4.98186836E-03-1.76971830E-06 2.83441308E-10-1.68707952E-14 2 2.42680291E+04 1.95433887E+00 3.64664128E+00-9.22602731E-04 2.31205265E-05 3 -3.03411011E-08 1.22849412E-11 2.47823328E+04 7.12655590E+00 2.59786806E+04 4 HOCHO FORMIC ACID L 8/88H 2C 1O 2 0G 200.000 6000.000 1000.000 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 OCHO Formyloxy T 7/11C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1 4.14879557E+00 5.58144141E-03-1.99182194E-06 3.15300327E-10-1.85171887E-14 2 -1.66896104E+04 5.08764733E+00 4.76686225E+00-4.65307002E-03 2.66314064E-05 3 -2.95373687E-08 1.08273683E-11-1.64375073E+04 3.98050950E+00-1.50410547E+04 4 C L 7/88C 1 0 0 0G 200.000 6000.000 1000.000 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 CH IU3/03C 1H 1 0 0G 200.000 6000.000 1000.000 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70994878E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70660755E+05 0.20842841E+01 0.71706297E+05 4 CH* excited A2DEL EG4/09C 1H 1 0 0G 200.000 6000.000 1000.000 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4 CH2 IU3/03C 1H 2 0 0G 200.000 6000.000 1000.000 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70502772E+04 4 CH2(S) IU3/03C 1H 2 0 0G 200.000 6000.000 1000.000 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4 CH3 IU0702C 1H 3 0 0G 200.000 6000.000 1000.000 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH2OH IU2/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 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 IU1/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 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 CH4 ANHARMONIC g 8/99C 1H 4 0 0G 200.000 6000.000 1000.000 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 CH3OH T06/02C 1H 4 O 1 0 G 200.000 6000.00 1000.00 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH3O2H A 7/05C 1H 4O 2 0G 200.000 6000.000 1000.000 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3O2 M T04/10C 1H 3O 2 0G 200.000 6000.000 1000.000 1 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2 -1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3 -5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4 CH2O2H 1/14/ 5 THERMC 1H 3O 2 0G 300.000 5000.000 1357.000 1 9.10784249E+00 5.27260434E-03-1.88170543E-06 3.00561364E-10-1.77865959E-14 2 3.77440183E+03-2.11741044E+01 4.47228333E+00 1.33401095E-02-5.92919725E-06 3 4.44481025E-10 2.12699899E-13 5.67413711E+03 4.72608208E+00 4 ! ! Thermochemistry taken from the paper of Goldsmith at al., Journal of Physical ! Chemistry A (2012) Vol. 116, pp. 9033-9057. ! The enthalpy of formation of performic acid at 298K is -69.10 kcal/mol HO2CHO Goldsmith 2012 C 1H 2O 3 0G 298.000 3000.000 1000.000 1 8.15498700E+00 7.12464341E-03-3.07276462E-06 6.45248157E-10-5.35496767E-14 2 -3.76924290E+04-1.50180043E+01 1.46729769E-01 4.60010670E-02-7.47045497E-05 3 5.93138163E-08-1.79584990E-11-3.63312740E+04 2.21605939E+01 4 ! Thermochemistry taken from the paper of Goldsmith at al., Journal of Physical ! Chemistry A (2012) Vol. 116, pp. 9033-9057. ! The enthalpy of formation of the formyl peroxy radical at 298K is -25.20 kcal/mol O2CHO Goldsmith 2012 C 1H 1O 3 0G 298.000 3000.000 1000.000 1 6.51772857E+00 8.76369884E-03-5.23150570E-06 1.43761318E-09-1.50202235E-13 2 -1.52497529E+04-6.83620038E+00 1.13889150E+00 2.86632119E-02-3.43945080E-05 3 2.15795539E-08-5.64981660E-12-1.40352338E+04 1.96624013E+01 4 ! Thermochemistry taken from the paper of Goldsmith at al., Journal of Physical ! Chemistry A (2012) Vol. 116, pp. 9033-9057. ! The enthalpy of formation of hydroperoxy methanol is -76.24 kcal/mol at 298K. HOCH2O2H Goldsmith 2012 C 1H 4O 3 0G 298.000 3000.000 1000.000 1 8.65721338E+00 1.30768169E-02-6.50568247E-06 1.59079960E-09-1.54211888E-13 2 -4.13827948E+04-1.71113305E+01 2.88219063E+00 2.94738467E-02-1.96730229E-05 3 1.83229328E-09 2.14962784E-12-3.99383149E+04 1.23112960E+01 4 ! Thermochemistry taken from the paper of Goldsmith at al., Journal of Physical ! Chemistry A (2012) Vol. 116, pp. 9033-9057. ! Enthalpy of formation of hydroxymethyl peroxy at 298K is -39.05 kcal/mol, HOCH2O2 Goldsmith 2012 C 1H 3O 3 0G 298.000 3000.000 1000.000 21 7.17818574E+00 1.19199330E-02-5.93183992E-06 1.44682066E-09-1.39516527E-13 2 -2.27363122E+04-8.25083014E+00 2.96657563E+00 2.56408495E-02-2.19237324E-05 3 9.11321759E-09-1.32332737E-12-2.17343666E+04 1.28574586E+01 4 ! Thermochemistry taken from the paper of Goldsmith at al., Journal of Physical ! Chemistry A (2012) Vol. 116, pp. 9033-9057. ! Enthalpy of formation of hydroperoxymethoxy at 298K is -21.50 kcal/mol, OCH2O2H Goldsmith 2012 C 1H 3O 3 0G 298.000 3000.000 1000.000 21 8.16020712E+00 1.04965195E-02-4.97653370E-06 1.14903191E-09-1.04839976E-13 2 -1.38997181E+04-1.32771130E+01 1.45095087E+00 4.17168434E-02-6.11947821E-05 3 4.67624220E-08-1.40110494E-11-1.26833133E+04 1.82296764E+01 4 ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!! ! C2 SPECIES !!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! C2 triplet T05/09C 2 0 0 0G 200.000 6000.000 1000.000 1 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 C2(S) T05/09C 2 0 0 0G 200.000 6000.000 1000.000 1 3.25289233E+00 1.23190307E-03-4.50354156E-07 7.49356656E-11-4.57925077E-15 2 9.83737348E+04 3.95859964E+00 3.69386038E+00-1.84767427E-03 5.23712984E-06 3 -3.83965401E-09 8.61135711E-13 9.83822318E+04 2.23677006E+00 9.94405213E+04 4 C2H T 5/10C 2H 1 0 0G 200.000 6000.000 1000.000 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 C2O T 8/11C 2O 1 0 0G 200.000 6000.000 1000.000 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4.55661248E+04 4 HCCO T 4/09C 2H 1O 1 0G 200.000 6000.000 1000.000 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 C2H2 acetylene g 1/91C 2H 2 0 0G 200.000 6000.000 1000.000 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 H2CC T 7/11C 2H 2 0 0G 200.000 6000.000 1000.000 1 4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2 4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3 -1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 4.95846418E+04 4 HCCOH Ethynol T12/09C 2H 2O 1 0G 200.000 6000.000 1000.000 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 CH2CO ketene 4/02C 2H 2O 1 0G 200.000 6000.000 1000.000 1 5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2 -8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3 9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01-5.84267744E+03 4 OCHCHO Glyoxal g 3/02C 2.H 2.O 2. 0G 200.000 6000.000 1000.000 1 8.72506895E+00 6.33096819E-03-2.35574814E-06 3.89782853E-10-2.37486912E-14 2 -2.91024131E+04-2.03903909E+01 4.68412461E+00 4.78012819E-04 4.26390768E-05 3 -5.79018239E-08 2.31669328E-11-2.71985007E+04 4.51187184E+00-2.55074562E+04 4 C2H3 Vinyl Radi ATcT/AC 2H 3 0 0G 200.000 6000.000 1000.000 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 CH2CHO T03/10C 2.H 3.O 1. 0.G 200.000 6000.000 1000.000 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 CH3CO IU2/03C 2H 3O 1 0G 200.000 6000.000 1000.000 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 C2H3O2 CH2=CHOO T04/15C 2.H 3.O 2. 0G 200.000 6000.000 1000.000 1 8.04715509E+00 9.61875677E-03-3.42876246E-06 5.50840138E-10-3.28695639E-14 2 9.31407611E+03-1.57422271E+01 3.17816083E+00 1.19393061E-02 2.30092989E-05 3 -4.19676146E-08 1.85959687E-11 1.11139546E+04 1.18676223E+01 1.27213173E+04 4 C2H4 g 1/00C 2H 4 0 0G 200.000 6000.000 1000.000 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 ! Oxirane C2H4O1-2 L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.000 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 ! Oxiranyl radical C2H3O1-2 A 1/05C 2H 3O 1 0G 200.000 6000.000 1000.000 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.00 1000.00 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 CH2CHOH T03/10C 2H 4O 1 0G 200.000 6000.000 1000.000 1 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2 -1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3 -1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4 C2H5 IU1/07C 2H 5 0 0G 200.000 6000.000 1000.000 1 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4 CH2CH2OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000.000 1 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2 -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4 CH3CHOH T06/11C 2H 5O 1 0G 200.000 6000.000 1000.000 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4 C2H5O CH3CH2O* T06/11C 2H 5O 1 0G 200.000 6000.000 1000.000 1 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2 -4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3 -4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4 CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000.0 1 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 C2H5O2 T10/10C 2H 5O 2 0G 200.000 6000.000 1000.000 1 8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14 2 -7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05 3 -6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03 4 O2C2H4OH C 2H 5O 3 0G 298.000 5000.000 1375.000 01 1.07054697E+01 1.53289436E-02-5.56435457E-06 8.74974178E-10-5.08971327E-14 2 -2.72908368E+04-2.84778234E+01 1.99483610E+00 3.01996986E-02-1.26800716E-05 3 8.56375227E-10 4.42851514E-13-2.36739213E+04 2.03212189E+01 4 ! Thermochemistry taken from Goldsmith et al. (Journal of Physical Chemistry ! A (2012) Vol. 116, pp. 9033-9057) ! The enthalpy of formation of Hydroperoxy ethyl radical at 298K is +12.20 kcal/mol C2H4O2H Goldsmith C 2H 5O 2 0G 298.000 5000.000 1393.000 01 1.06278832E+01 1.07625771E-02-3.73151793E-06 5.69772109E-10-3.25091514E-14 2 1.49528194E+03-2.59929044E+01 2.48157023E+00 3.11807393E-02-2.38762312E-05 3 9.81855849E-09-1.68080612E-12 4.20647851E+03 1.73007045E+01 4 C2H6 g 8/88C 2H 6 0 0G 200.000 6000.000 1000.000 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000.000 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 C2H5O2H T02/10C 2H 6O 2 0G 200.000 6000.000 1000.000 1 9.58691079E+00 1.48603589E-02-5.29787964E-06 8.47317148E-10-5.03436325E-14 2 -2.38367900E+04-2.28310676E+01 4.14672004E+00 9.78668137E-03 4.91492257E-05 3 -7.42532076E-08 3.11169441E-11-2.14671219E+04 9.84024999E+00-1.94936072E+04 4 ! ! Thermochemistry taken from Goldsmith et al. (Journal of Physical Chemistry ! A (2012) Vol. 116, pp. 9033-9057) ! The enthalpy of formation of Acetyl peroxy radical at 298K is -37.50 kcal/mol CH3CO3 Goldsmith C 2H 3O 3 0G 298.000 5000.000 1388.000 01 1.17296416E+01 8.44214930E-03-3.19286135E-06 5.09481276E-10-2.98553618E-14 2 -2.38689489E+04-3.32555256E+01 3.27840759E+00 2.83614529E-02-2.13825480E-05 3 8.19013050E-09-1.29397195E-12-2.09373683E+04 1.20948434E+01 4 ! ! Acetic acid CH3CO2H g 6/00C 2H 4O 2 0G 200.000 6000.000 B 60.05196 1 7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14 2 -5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 3 -5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01-5.19873137E+04 4 CH3CO2 T05/09C 2H 3O 2 0G 200.000 6000.000 1000.000 1 7.62274600E+00 9.66664529E-03-3.47122481E-06 5.60301057E-10-3.35405698E-14 2 -2.63946612E+04-1.31344143E+01 2.81652185E+00 1.74597055E-02 1.83449161E-06 3 -1.54957310E-08 7.72993893E-12-2.47922272E+04 1.30310283E+01-2.31872175E+04 4 ! ! !!!!!!!!!!!!!!!!!!!!!!!!! ! C3 SPECIES !!!!!!!!!!!!!!!!!!!!!!!!! ! ! c-C3H2 0C 3H 2 0G 200.000 5000.000 1500.00 1 0.65632680E+01 0.52363256E-02-0.17544830E-05 0.26866106E-09-0.15428509E-13 2 0.56514618E+05-0.12000607E+02 0.11295888E+01 0.17287401E-01-0.11366823E-04 3 0.34569296E-08-0.36615951E-12 0.58419080E+05 0.17331448E+02 0.59436300E+05 4 H2CCC 0C 3H 2 0G 200.000 5000.000 1500.00 1 0.64888762E+01 0.53112789E-02-0.17809490E-05 0.27252642E-09-0.15619590E-13 2 0.63661864E+05-0.10064283E+02 0.37229726E+01 0.92589854E-02-0.23006191E-05 3 -0.10200808E-08 0.45374357E-12 0.64877289E+05 0.56865936E+01 4 C3H2 0C 3H 2 0G 200.000 5000.000 1200.00 1 0.74834414E+01 0.44503606E-02-0.15002907E-05 0.23249081E-09-0.13529506E-13 2 0.63416556E+05-0.11783241E+02 0.63725955E+01 0.86583412E-02-0.73917174E-05 3 0.38563118E-08-0.84157682E-12 0.63646788E+05-0.63730686E+01 6.58731756E+04 4 C3H2SING 0C 3H 2 0G 200.000 5000.000 900.00 1 0.77642570E+01 0.47112774E-02-0.16170637E-05 0.25472406E-09-0.15038572E-13 2 0.66849672E+05-0.15098549E+02 0.52976482E+01 0.16987466E-01-0.24266517E-04 3 0.18653681E-07-0.55763001E-11 0.67240466E+05-0.37540041E+01 4 C3H3 Propargyl T 7/11C 3H 3 0G 200.000 6000.000 1000.0 1 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 pC3H4 PROPYNE T 2/90H 4C 3 0G 200.000 6000.000 1000.0 1 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 aC3H4 ALLENE L 8/89C 3H 4 0G 200.000 6000.000 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 c-C3H4 cyPropene L 8/89C 3H 4 0G 200.000 6000.000 1000.0 1 6.28078872E+00 1.12393798E-02-4.01957416E-06 6.46920405E-10-3.86433056E-14 2 3.11629635E+04-1.11420363E+01 2.24666571E+00 5.76237942E-03 4.42080338E-05 3 -6.62906810E-08 2.81824735E-11 3.29498944E+04 1.33451493E+01 3.41487352E+04 4 aC3H5 Allyl T 9/96C 3H 5 0G 200.000 6000.000 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 tC3H5 CH3C*=CH2 T 6/96C 3H 5 0G 200.000 6000.000 1000.0 1 0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2 0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4 sC3H5 CH3CH=CH* A12/04C 3H 5 0G 200.000 6000.000 1000.0 1 6.05091412E+00 1.34052084E-02-4.73450586E-06 7.55380897E-10-4.48421084E-14 2 2.90860210E+04-6.73692060E+00 3.33277282E+00 1.06102499E-02 2.17559727E-05 3 -3.47145235E-08 1.44476835E-11 3.03404530E+04 9.78922358E+00 3.19361425E+04 4 C3H6 propylene g 2/00C 3H 6 0G 200.000 6000.000 1000.0 1 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4 nC3H7 n-propyl A 5/05C 3H 7 0G 200.000 6000.000 1000.0 1 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 iC3H7 i-propyl A 5/05C 3H 7 0G 200.000 6000.000 1000.0 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 C3H8 g 2/00C 3H 8 0G 200.000 6000.000 1000.0 1 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4 C2H3CO CH2=CHC*O A10/04C 3H 3O 1 0G 200.000 6000.000 1000.0 1 6.90703955E+00 1.02341927E-02-3.65649593E-06 5.87914100E-10-3.51359226E-14 2 7.62708561E+03-7.29856114E+00 4.11237192E+00 5.05829116E-03 3.17832265E-05 3 -4.55489258E-08 1.86325507E-11 8.99713585E+03 1.01743843E+01 1.06476509E+04 4 C2H3CHO Acrolein T11/10C 3H 4O 1 0G 200.000 6000.000 1000.0 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 C4H T11/07C 4H 1 0G 200.000 6000.000 1000.0 1 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 C4H2 butadiyne T07/04C 4H 2 0G 200.000 6000.000 1000.0 1 8.68978130E+00 6.69732229E-03-2.34774865E-06 3.72759231E-10-2.20554548E-14 2 5.19942624E+04-2.20010465E+01-5.84768273E-01 5.33506727E-02-9.50805952E-05 3 8.37959674E-08-2.80912179E-11 5.36111160E+04 2.09878997E+01 5.51203407E+04 4 nC4H3 T06/04C 4H 3 0G 200.000 6000.000 1000.0 1 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 iC4H3 T06/04C 4H 3 0G 200.000 6000.000 1000.0 1 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 C4H4 T06/04C 4H 4 0G 200.000 6000.000 1000.0 1 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 nC4H5 T05/04C 4H 5 0G 200.000 6000.000 1000.0 1 8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2 4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4 iC4H5 1,3-Butadi T05/04C 4H 5 0G 200.000 6000.000 1000.0 1 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 C4H6-1 1-butyne L10/93C 4H 6 0G 200.000 6000.000 1000.0 1 7.81179394E+00 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0.15100753E-08-0.91581155E-13 2 0.15788387E+03-0.16910566E+02 0.12108673E+01 0.35205878E-01-0.10939090E-04 3 -0.11720642E-07 0.76174908E-11 0.22665703E+04 0.20613544E+02 4 C5H2 HCCCCCH T 3/10C 5H 2 0G 200.000 6000.000 1000.0 1 1.09572901E+01 8.08126360E-03-3.01049911E-06 4.97347268E-10-3.02394661E-14 2 7.89310758E+04-3.40756403E+01-2.42741060E+00 6.73069275E-02-1.12795825E-04 3 9.67524018E-08-3.23409316E-11 8.16964278E+04 3.00422504E+01 8.31436658E+04 4 HCCCHCCH T 3/94C 5H 3 0G 200.000 6000.000 1000.0 1 0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13 2 0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04 3 0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 4 H2CCCCCH T 2/92C 5H 3 0G 200.000 6000.000 1000.0 1 0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13 2 0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04 3 0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05 4 HCCCCCH3 A 1/05C 5H 4 0G 200.000 6000.000 1000.0 1 9.31656215E+00 1.37165199E-02-4.87209640E-06 7.80513961E-10-4.64725769E-14 2 4.56259628E+04-2.31942358E+01 2.12483066E+00 3.62486885E-02-3.30843646E-05 3 1.74658596E-08-3.85998715E-12 4.75470659E+04 1.34500476E+01 4.95321196E+04 4 HCCCH2CCH A 1/05C 5H 4 0G 200.000 6000.000 1000.0 1 1.01601157E+01 1.27915774E-02-4.50070751E-06 7.16461181E-10-4.24716335E-14 2 5.02537981E+04-2.60574377E+01 5.79688527E-01 4.87731655E-02-5.94800335E-05 3 4.04270841E-08-1.11749295E-11 5.24687091E+04 2.11761240E+01 5.43584707E+04 4 CH2CCCCH2 A 1/05C 5H 4 0G 200.000 6000.000 1000.0 1 9.72209830E+00 1.34135944E-02-4.77702792E-06 7.66673595E-10-4.57075766E-14 2 4.93744234E+04-2.60458810E+01 1.80277794E+00 3.60967201E-02-2.72177915E-05 3 7.91927363E-09 4.78650599E-13 5.15394138E+04 1.46808125E+01 5.34567064E+04 4 CH2CCHCCH 2/05C 5H 4 0G 200.000 6000.000 1000.0 1 1.02698973E+01 1.30734761E-02-4.68904953E-06 7.56153447E-10-4.52307822E-14 2 4.78277442E+04-2.75295590E+01 8.65430272E-01 4.15170326E-02-3.54484283E-05 3 1.30559494E-08-6.24737386E-13 5.03045116E+04 2.04152757E+01 5.21201629E+04 4 C5H4 1,2,4-cycl T09/10C 5H 4 0G 200.000 6000.000 1000.0 1 9.85547525E+00 1.34206255E-02-4.81414746E-06 7.76811325E-10-4.65000388E-14 2 6.14793869E+04-2.87183468E+01 1.15995939E+00 1.95527137E-02 3.69397840E-05 3 -7.00135769E-08 3.15533844E-11 6.45685016E+04 2.00359198E+01 6.59862982E+04 4 C5H5 cyPentadiene T05/10C 5H 5 0G 200.000 6000.000 1000.0 1 7.49403000E+00 1.59900000E-02-4.77220000E-07-3.05480000E-09 7.89200000E-13 2 2.87601050E+04-1.61513800E+01 9.09660000E-01 3.56200000E-02-4.35500000E-06 3 -3.58720000E-08 2.49390000E-11 3.02035450E+04 1.65450000E+01 4 l-C5H5 A 1/05C 5H 5 0G 200.000 6000.000 1000.0 1 1.08989728E+01 1.42904648E-02-5.02395287E-06 7.99341505E-10-4.73687380E-14 2 4.17506605E+04-3.03965620E+01 9.57517375E-02 4.93848014E-02-4.74598143E-05 3 2.22750663E-08-3.37834761E-12 4.44492650E+04 2.40272094E+01 4.62959333E+04 4 C5H6 T 6/11C 5H 6 0G 200.000 6000.000 1000.0 1 0.99757848E+01 0.18905543E-01-0.68411416E-05 0.11099343E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16142485E+05 4 CH2CHCHCCH2 T 9/10C 5H 6 0G 200.000 6000.000 1000.0 1 1.02448229E+01 1.79711108E-02-6.43631713E-06 1.03529794E-09-6.18378561E-14 2 2.57202154E+04-2.72820831E+01 2.60873690E+00 3.04163390E-02 1.58178837E-06 3 -2.40520919E-08 1.21983043E-11 2.82808045E+04 1.43092772E+01 3.03827126E+04 4 C5H4O Cy CPD-ONE T 3/10C 5H 4O 1 0G 200.000 6000.000 1000.0 1 1.00806850E+01 1.61143434E-02-5.83314395E-06 9.46759172E-10-5.68972158E-14 2 1.94364640E+03-2.94552495E+01 2.64575563E-01 3.34873926E-02 1.67735280E-06 3 -2.96207072E-08 1.54431326E-11 5.11159292E+03 2.35378826E+01 6.64245999E+03 4 C5H5O Cyclo-2,4- T 3/10C 5H 5O 1 0G 200.000 6000.000 1000.0 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 C5H4OH Cyclo-2,4 T 5/10C 5H 5O 1 0G 200.000 6000.000 1000.0 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 C5H5O(2,4) D 9/97C 5H 5O 1 00G 300.000 3000.000 1 0.85405312E+01 0.22989510E-01-0.95437563E-05 0.17061612E-08-0.97459360E-13 2 0.22263699E+05-0.20818825E+02-0.30777600E+01 0.52581679E-01-0.28856513E-04 3 -0.33885479E-08 0.63361399E-11 0.25510455E+05 0.39591522E+02 0.26570048E+05 4 C5H5O(1,3) DU0997C 5H 5O 1 00G 300.000 3000.000 1000.00 1 0.92431440E+01 0.22201257E-01-0.93105946E-05 0.17155222E-08-0.10613969E-12 2 0.15908394E+04-0.24087738E+02-0.29566984E+01 0.55851892E-01-0.37241636E-04 3 0.41624357E-08 0.39272010E-11 0.48573193E+04 0.38676682E+02 4 C5H5OH HWZD99C 5H 6O 1 0G 300.000 3000.000 1 0.34893970E+01 0.38052600E-01-0.21654527E-04 0.59238574E-08-0.62763461E-12 2 -0.82131025E+04 0.71248055E+01-0.50430169E+01 0.71253479E-01-0.70918177E-04 3 0.38680220E-07-0.87888264E-11-0.64167788E+04 0.48617100E+02 4 lC5H7 HWZD99C 5H 7 0 0G 300.000 3000.000 1 0.22246480E+01 0.39601296E-01-0.22345617E-04 0.60649676E-08-0.63840047E-12 2 0.22303428E+05 0.14009951E+02-0.40974307E+01 0.61832044E-01-0.48770780E-04 3 0.16696418E-07-0.75334899E-12 0.23683646E+05 0.45148109E+02 4 C6H2 T 8/10C 6H 2 0G 200.000 6000.000 1000.0 1 1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2 7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3 1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4 o-C6H3 Radical Cy A02/05C 6H 3 0G 200.000 6000.000 1000.0 1 1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2 8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3 -5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4 C6H3 H6W/94C 6H 3 0G 300.000 3000.000 1000.0 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 o-C6H4 o-BENZYNE A02/05C 6H 4 0G 200.000 6000.000 1000.0 1 1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2 5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3 -6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4 m-C6H4 m-BENZYNE A02/05C 6H 4 0G 200.000 6000.000 1000.0 1 1.10822567E+01 1.52050006E-02-5.50413279E-06 8.93543569E-10-5.37122075E-14 2 5.78788327E+04-3.59993464E+01 1.90321135E-01 2.91815358E-02 2.38253207E-05 3 -5.98452144E-08 2.82709926E-11 6.15257646E+04 2.37632933E+01 6.29851140E+04 4 p-C6H4 p-BENZYNE A02/05C 6H 4 0G 200.000 6000.000 1000.0 1 1.18961684E+01 1.43787478E-02-5.18375433E-06 8.39304747E-10-5.03613102E-14 2 6.37981144E+04-4.05006008E+01-5.78996617E-01 3.95315415E-02-1.83312631E-06 3 -3.45973149E-08 1.93580017E-11 6.75574889E+04 2.58067944E+01 6.90664874E+04 4 l-C6H4 A02/05C 6H 4 0G 200.000 6000.000 1000.0 1 1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2 5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3 5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4 C6H5 phenyl radi T07/10C 6H 5 0G 200.000 6000.000 1000.0 1 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 -1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 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 FC6H6 Fulvene T12/10C 6H 6 0G 200.000 6000.000 1000.0 1 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 C6H6 BENZENE g 6/01C 6H 6 0G 200.000 6000.000 1000.0 1 1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2 4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4 l-C6H6 T06/11C 6H 6 0G 200.000 6000.000 1000.0 1 1.22304631E+01 1.89883799E-02-6.73575131E-06 1.07834966E-09-6.41836493E-14 2 3.58932777E+04-3.78614683E+01 2.05823238E+00 3.89538627E-02-4.05258863E-06 3 -2.62016297E-08 1.47393810E-11 3.90476614E+04 1.64911833E+01 4.13120754E+04 4 C4H5C2H T06/11C 6H 6 0G 200.000 6000.000 1000.0 1 1.23218959E+01 1.88371054E-02-6.66549991E-06 1.06532424E-09-6.33348904E-14 2 3.62403313E+04-3.86746959E+01 7.44284205E-01 4.72659274E-02-2.19463897E-05 3 -9.84218905E-09 9.27385794E-12 3.95566017E+04 2.18137752E+01 4.16703657E+04 4 C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1000.0 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 !!!!!!!!!!!!!!!!!!!!!!!!!!! ! NOX SPECIES !!!!!!!!!!!!!!!!!!!!!!!!!!! ! NO N 1O 1 G 300.0 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 NO2 N 1O 2 G 300.00 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 NO3 121286N 1O 3 G 0300.00 5000.00 1000.00 1 0.07120307E+02 0.03246228E-01-0.14316134E-05 0.02797053E-08-0.02013007E-12 2 0.05864479E+05-0.12137301E+02 0.12210763E+01 0.01878797E+00-0.13443212E-04 3 0.12746013E-08 0.13540601E-11 0.07473144E+05 0.01840202E+03 4 N N 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 NH H 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 N2O N 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 NH2 N 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 HNO H 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 H 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 NH3 N 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 HONO H 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 H 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 CH3ONO C 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 C 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 H2CNO2 C 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 H2CN H 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 CH3NO C 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 C 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 0.72579584E+01 0.97425506E-02-0.32998314E-05 0.49756554E-09-0.27304449E-13 2 -0.12274141E+05-0.12651306E+02 0.16658440E+01 0.18138818E-01 0.12019345E-05 3 -0.12436082E-07 0.56004723E-11-0.10272887E+05 0.18234782E+02-0.89874477E+04 4 H2NO H 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 HCN H 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 END