!A Chemical Kinetic Mechanism for the Low- and Intermediate-temperature Combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3) ! !history !thermochemical data from DME in Burke 2014 DME paper (10.1016/j.combustflame.2014.08.014) and quantum chemistry calculation for DMM1-3 with CBS-QB3 !eliminate numerical instability in thermodynamics by refitting with THERM THERMO 300.000 1000.000 5000.000 !-------------------------------------------------------------------------------! ! C0~C4 from AramcoMech1.3)W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran, Int. J. Chem. Kinet. 45 (2013) 638-675. !-------------------------------------------------------------------------------! H L 6/94H 1 0 0 0G 200.000 6000.00 1000.00 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 TPIS78H 2 0 0 0G 200.000 6000.00 1000.00 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 6000.00 1000.00 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 RUS 89O 2 0 0 0G 200.000 6000.00 1000.00 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 IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 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 OH* 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 5.02650000E+04 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 5.00213000E+04 0.13588605E+01 4 H2O L 5/89H 2 O 1 0 0G 200.000 6000.00 1000.00 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 N2 G 8/02N 2 0 0 0G 200.000 6000.00 1000.00 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 HO2 T 1/09H 1O 2 0 0G 200.000 5000.00 1000.00 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 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 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 AR G 5/97AR 1 0 0 0G 200.000 6000.00 1000.00 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 CH2O T 5/11H 2C 1O 1 0G 200.000 6000.00 1000.00 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 CO RUS 79C 1O 1 0 0G 200.000 6000.00 1000.00 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 6000.00 1000.00 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 1 H 1 O 1 0 G 200.000 6000.00 1000.00 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 HO2CHO 6/26/95 THERMC 1H 2O 3 0G 300.000 5000.000 1378.00 21 9.87503878E+00 4.64663708E-03-1.67230522E-06 2.68624413E-10-1.59595232E-14 2 -3.80502496E+04-2.24939155E+01 2.42464726E+00 2.19706380E-02-1.68705546E-05 3 6.25612194E-09-9.11645843E-13-3.54828006E+04 1.75027796E+01 4 O2CHO 6/26/95 THERMC 1H 1O 3 0G 300.000 5000.000 1368.00 11 7.24075139E+00 4.63312951E-03-1.63693995E-06 2.59706693E-10-1.52964699E-14 2 -1.87027618E+04-6.49547212E+00 3.96059309E+00 1.06002279E-02-5.25713351E-06 3 1.01716726E-09-2.87487602E-14-1.73599383E+04 1.17807483E+01 4 HOCHO L 8/88H 2C 1O 2 0G 200.000 6000.00 1000.00 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 HOCO T05/06H 1 C 1 O 2 0 G 200.000 6000.00 1000.00 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 OCHO ATCT/AC 1 O 2 H 1 0 G 200.000 6000.000 1000.00 1 4.14394211E+00 5.59738818E-03-1.99794019E-06 3.16179193E-10-1.85614483E-14 2 -1.72459887E+04 5.07778617E+00 4.68825921E+00-4.14871834E-03 2.55066010E-05 3 -2.84473900E-08 1.04422559E-11-1.69867041E+04 4.28426480E+00-1.55992356E+04 4 HOCH2O2H 9/ 1/12 C 1H 4O 3 0G 300.000 5000.000 1398.000 21 1.24531886E+01 7.18221110E-03-2.47029548E-06 3.85611737E-10-2.24774193E-14 2 -4.24862928E+04-3.58745197E+01 5.35189713E-01 3.73266553E-02-3.15299511E-05 3 1.30352583E-08-2.11473264E-12-3.86609415E+04 2.71776082E+01 4 HOCH2O2 9/ 1/12 C 1H 3O 3 0G 300.000 5000.000 1377.000 21 1.16406115E+01 5.72826040E-03-2.05362036E-06 3.29070695E-10-1.95188360E-14 2 -2.53505769E+04-3.07332064E+01 2.82068616E+00 2.47857094E-02-1.66186399E-05 3 4.79633095E-09-4.28087766E-13-2.22077036E+04 1.70599803E+01 4 OCH2O2H 9/ 1/12 C 1H 3O 3 0G 300.000 5000.000 997.000 21 2.22488435E+00 1.70328727E-02-6.24631476E-06 8.37499249E-10-3.22096209E-14 2 6.04759781E+03 2.33052848E+01 1.92120102E+00 3.09717915E-02-3.38215757E-05 3 1.93739647E-08-4.63932897E-12 4.86086899E+03 2.02247107E+01 4 HOCH2O 2/16/99 THERMC 1H 3O 2 0G 300.000 5000.000 1452.000 11 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.41108840E+04-6.63865583E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.28023001E+04 7.46807254E+00 4 HOCH2O2H 4/ 9/98 THERMC 1H 4O 3 0G 300.000 5000.000 1422.000 31 1.16303827E+01 7.15133688E-03-2.39035030E-06 3.65772791E-10-2.10199524E-14 2 -4.31079242E+04-3.24276725E+01 1.85716693E+00 3.23153132E-02-2.69928902E-05 3 1.11694484E-08-1.81284103E-12-4.00314471E+04 1.90917729E+01 4 HOCH2O2 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1412.000 21 9.04545938E+00 7.15223373E-03-2.37005676E-06 3.60083481E-10-2.05750228E-14 2 -2.49414886E+04-1.74210530E+01 2.85441621E+00 2.33663535E-02-1.88115990E-05 3 7.96709515E-09-1.36346618E-12-2.29866196E+04 1.51730565E+01 4 OCH2O2H 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1420.000 21 1.15398246E+01 5.34291432E-03-1.81878917E-06 2.81968625E-10-1.63584348E-14 2 -1.68237489E+04-3.20700633E+01 1.93823075E+00 3.01465730E-02-2.61053152E-05 3 1.09463562E-08-1.78312692E-12-1.38166625E+04 1.85042002E+01 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 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 CH3O2H A 7/05C 1 H 4 O 2 0 G 200.000 6000.00 1000.00 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 H 3C 1O 2 0G 300.00 5000.00 1000.00 1 4.80390863E+00 9.95844638E-03-3.85301026E-06 6.84740497E-10-4.58402955E-14 2 -7.47135460E+02 1.45281400E+00 3.62497097E+00 3.59397933E-03 2.26538097E-05 3 -2.95391947E-08 1.11977570E-11 7.93040410E+01 9.96382194E+00 4 CH2O2H 9/ 1/12 C 1H 3O 2 0G 300.000 5000.000 1410.000 21 9.24697852E+00 4.60845541E-03-1.53501472E-06 2.34434830E-10-1.34573106E-14 2 4.11529953E+03-2.11503248E+01 2.88976454E+00 2.09465776E-02-1.75190772E-05 3 7.27819787E-09-1.18912344E-12 6.12390620E+03 1.23802076E+01 4 CH4 G 8/99C 1 H 4 0 0 G 200.000 6000.00 1000.00 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 CH3 IU0702C 1 H 3 0 0 G 200.000 6000.00 1000.00 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 CH2 IU3/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 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 4.70504920E+04 4 CH2(S) IU6/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 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 5.15727280E+04 4 CH IU3/03C 1 H 1 0 0 G 200.000 6000.00 1000.00 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 CH* 073003C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10419559E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10393714E+06 0.03331587E+02 4 C L 7/88C 1 0 0 0G 200.000 6000.00 1000.00 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 C2H6 G 8/88C 2H 6 0 0G 200.000 6000.00 1000.00 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 C2H5 8/ 4/ 4 THERMC 2H 5 0 0G 300.000 5000.000 1387.000 11 5.88784390E+00 1.03076793E-02-3.46844396E-06 5.32499257E-10-3.06512651E-14 2 1.15065499E+04-8.49651771E+00 1.32730217E+00 1.76656753E-02-6.14926558E-06 3 -3.01143466E-10 4.38617775E-13 1.34284028E+04 1.71789216E+01 4 C2H4 G 1/00C 2 H 4 0 0 G 200.000 6000.00 1000.00 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 C2H3 ATCT/AC 2 H 3 0 0 G 200.000 6000.00 1000.00 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 C2H2 G 1/91C 2 H 2 0 0 G 200.000 6000.00 1000.00 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 C2H T 5/10C 2 H 1 0 0 G 200.000 6000.00 1000.00 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 CH3CHO L 8/88C 2 H 4 O 1 0 G 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 CH3CO IU2/03C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 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 CH2CHO T03/10C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 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 CH2CO H 2C 2O 1 0G 300.000 5000.000 1391.000 01 6.60179400E+00 5.23168519E-03-1.79376283E-06 2.82183642E-10-1.65610107E-14 2 -8.61085819E+03-1.13932316E+01 1.65982341E+00 1.74426787E-02-1.35629541E-05 3 5.53065784E-09-9.24027432E-13-6.95849922E+03 1.49168757E+01 4 HCCO T 4/09H 1 C 2 O 1 0 G 200.000 6000.00 1000.00 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 HCCOH T12/09C 2 H 2 O 1 0 G 200.000 6000.00 1000.00 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 CH3CO3H 6/26/95 THERMC 2H 4O 3 0G 300.000 5000.000 1391.000 31 1.25060485E+01 9.47789695E-03-3.30402246E-06 5.19630793E-10-3.04233568E-14 2 -4.59856703E+04-3.79195947E+01 2.24135876E+00 3.37963514E-02-2.53887482E-05 3 9.67583587E-09-1.49266157E-12-4.24677831E+04 1.70668133E+01 4 CH3CO3 4/ 3/ 0 THERMC 2H 3O 3 0G 300.000 5000.000 1391.000 21 1.12522498E+01 8.33652672E-03-2.89014530E-06 4.52781734E-10-2.64354456E-14 2 -2.60238584E+04-2.96370457E+01 3.60373432E+00 2.70080341E-02-2.08293438E-05 3 8.50541104E-09-1.43846110E-12-2.34205171E+04 1.12014914E+01 4 CH3CO2 2/14/95 THERMC 2H 3O 2 0G 300.000 5000.000 1395.000 11 8.54059736E+00 8.32951214E-03-2.84722010E-06 4.41927196E-10-2.56373394E-14 2 -2.97290678E+04-2.03883545E+01 1.37440768E+00 2.49115604E-02-1.74308894E-05 3 6.24799508E-09-9.09516835E-13-2.72330150E+04 1.81405454E+01 4 C2H5OH L 8/88C 2 H 6 O 1 0 G 200.000 6000.00 1000.00 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 PC2H4OH T12/01C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.02824536E+00 1.20037746E-02-4.21306455E-06 6.69471213E-10-3.96371893E-14 2 -5.92493321E+03-9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 3 -4.26953487E-08 1.78878934E-11-4.71446256E+03 6.38921206E+00-2.86833500E+03 4 SC2H4OH T10/04C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.37900432E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.20503939E+03 8.01675700E+00-6.49827831E+03 4 C2H5O IU2/03C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 0.66889982E+01 0.13125676E-01-0.47038840E-05 0.75858552E-09-0.45413306E-13 2 -0.47457832E+04-0.96983755E+01 0.43074268E+01 0.64147205E-02 0.31139714E-04 3 -0.43314083E-07 0.17276184E-10-0.34027524E+04 0.59025837E+01-0.16357022E+04 4 O2C2H4OH 9/ 1/12 THERMC 2H 5O 3 0G 300.000 5000.000 1506.000 41 1.27503881E+01 1.11514325E-02-3.83473891E-06 5.98155829E-10-3.48372108E-14 2 -2.52770876E+04-3.54317608E+01 7.04009800E+00 1.59564166E-02 2.21097416E-06 3 -7.05197355E-09 2.08266026E-12-2.24524432E+04-1.75361758E+00 4 C2H5O2H 9/ 1/12 C 2H 6O 2 0G 300.000 5000.000 1390.000 31 1.04823538E+01 1.34779879E-02-4.62179078E-06 7.18618519E-10-4.17307436E-14 2 -2.46578171E+04-2.84294243E+01 1.83755328E+00 3.38053586E-02-2.37548140E-05 3 9.31974865E-09-1.58003428E-12-2.15814086E+04 1.80977584E+01 4 C2H5O2 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 21 9.50282570E+00 1.20429839E-02-4.09491581E-06 6.33049241E-10-3.66133788E-14 2 -7.37069391E+03-2.21717130E+01 3.90351912E+00 2.22599212E-02-1.01610079E-05 3 1.71709751E-09 1.88166738E-14-5.09654081E+03 8.98722750E+00 4 C2H4O2H 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1389.000 31 1.00590614E+01 1.13378955E-02-3.89403387E-06 6.06090687E-10-3.52212353E-14 2 4.24048653E+02-2.32086536E+01 2.75788364E+00 2.88271987E-02-2.08302264E-05 3 8.47401397E-09-1.48617610E-12 3.00153893E+03 1.59921711E+01 4 CH3CHO2H 9/ 1/12 C 2H 5O 2 0G 300.000 5000.000 1386.000 31 9.94166406E+00 1.14384962E-02-3.92847407E-06 6.11402143E-10-3.55267132E-14 2 -2.02545876E+03-2.22163407E+01 4.16440687E+00 2.38795950E-02-1.46887446E-05 3 5.18066666E-09-8.37968487E-13 1.87348817E+02 9.35429162E+00 4 C2H4O1-2 L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 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 C2H3O1-2 A 1/05C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 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 CH3COCH3 ATCT AC 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 CH3COCH2 A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 CH3COCH2O2 2/14/95 C 3H 5O 3 0G 300.000 5000.000 1379.00 31 1.27690342E+01 1.42554828E-02-4.92821461E-06 7.70448921E-10-4.49110534E-14 2 -2.34798669E+04-3.27155799E+01 5.95535468E+00 2.70255205E-02-1.37385031E-05 3 3.53735851E-09-4.03922557E-13-2.06679464E+04 5.21436049E+00 4 CH3COCH2O2H 2/14/95 C 3H 6O 3 0G 300.000 5000.000 1381.00 41 1.52372810E+01 1.44114651E-02-5.01290009E-06 7.87071229E-10-4.60225784E-14 2 -4.27564444E+04-4.77383784E+01 4.94789761E+00 3.60474432E-02-2.21719933E-05 3 6.98296874E-09-9.21269260E-13-3.88687178E+04 8.49926130E+00 4 CH3COCH2O 4/ 3/ 0 THERMC 3H 5O 2 0G 300.000 5000.000 1370.000 21 1.14637586E+01 1.32124342E-02-4.56580495E-06 7.13897538E-10-4.16281047E-14 2 -2.23833017E+04-3.15127868E+01 3.72927689E+00 2.63943697E-02-1.09796486E-05 3 8.58185303E-10 3.39474590E-13-1.91551565E+04 1.18505335E+01 4 C2H3OCH2 H 5 C 3 O 1 G 298.0 6000.0 1000.0 1 1.00397568E+01 1.18952742E-02-4.13512716E-06 6.51590471E-10-3.83196617E-14 2 7.27301530E+03-2.57171542E+01-1.44860882E+00 5.42514911E-02-7.45556749E-05 3 6.03597706E-08-2.01938036E-11 1.01608402E+04 3.16318657E+01 4 C2H3CHO KPS12 C 3H 4O 1 0G 300.000 5000.000 1398.000 01 9.99155394E+00 9.82348001E-03-3.31203088E-06 5.09524422E-10-2.93821890E-14 2 -1.25303509E+04-2.85168883E+01 7.33844455E-01 3.17482671E-02-2.29599468E-05 3 8.42104232E-09-1.23613478E-12-9.38473548E+03 2.10308851E+01 4 C2H3CO KPS12 C 3H 3O 1 0G 300.000 5000.000 1395.000 01 8.86032735E+00 8.48985205E-03-2.90350080E-06 4.50763986E-10-2.61524281E-14 2 7.73489171E+03-2.06978792E+01 1.65335195E+00 2.57402596E-02-1.89009911E-05 3 7.29174972E-09-1.16083226E-12 1.02020654E+04 1.78705872E+01 4 C3H5O KPS12 C 3H 5O 1 0G 300.000 5000.000 1402.000 01 1.02638186E+01 1.17609932E-02-3.89837957E-06 5.92650815E-10-3.38867417E-14 2 7.25938472E+03-2.75108651E+01 8.24068673E-01 3.46749909E-02-2.51786795E-05 3 9.56781953E-09-1.48085302E-12 1.04203725E+04 2.28283070E+01 4 C2H5CHO T05/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2 -2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3 -6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4 C2H5CO A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2 -7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3 -9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4 CH2CH2CHO 8/10/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1363.000 21 9.96855598E+00 1.61917946E-02-6.64161740E-06 1.15444520E-09-7.21981790E-14 2 -4.16450354E+03-2.73971573E+01 8.36272659E+00-3.90712606E-03 3.59751257E-05 3 -2.69209237E-08 5.98920261E-12-7.55243244E+02-9.53140102E+00 4 CH3CHCHO 8/10/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1253.000 21 8.27772090E+00 1.95687188E-02-8.47575089E-06 1.53249728E-09-9.86441542E-14 2 -8.34456062E+03-2.17652483E+01-2.72811212E+00 3.80354483E-02-1.96782132E-05 3 5.09554570E-09-7.28789092E-13-3.51122739E+03 4.04496677E+01 4 !!!!!!!!!!!!!!!!!!!!!!!ARAMCOMECH2.0 OPTIMISED GROUPS!!!!!!!!!!!!!!!!!!!!!!!!!!! CH3OCH3 2/11/14 THERMC 2H 6O 1 0G 300.000 5000.000 1999.000 21 6.03232751E+00 1.56155270E-02-5.50761030E-06 8.75666140E-10-5.17180562E-14 2 -2.52690354E+04-8.25885183E+00 2.05597390E+00 2.07019456E-02-5.00382376E-06 3 -1.62279885E-09 6.84330155E-13-2.35494445E+04 1.45029944E+01 4 CH3OCH2 2/11/14 THERMC 2H 5O 1 0G 300.000 5000.000 1395.000 11 6.62621974E+00 1.22219496E-02-4.12416696E-06 6.34127512E-10-3.65317390E-14 2 -3.33965890E+03-8.95305753E+00 1.58874948E+00 2.24414123E-02-1.19434933E-05 3 3.37160213E-09-4.15077249E-13-1.37208255E+03 1.87548958E+01 4 CH3OCH2O2H 2/12/14 THERMC 2H 6O 3 0G 300.000 5000.000 1404.000 31 1.28159161E+01 1.34818095E-02-4.50397729E-06 6.88229286E-10-3.94883680E-14 2 -4.06745921E+04-3.78047802E+01 1.05786981E+00 4.36787095E-02-3.46383899E-05 3 1.44808830E-08-2.46100643E-12-3.68851076E+04 2.43391936E+01 4 CH3OCH2O2 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1441.000 21 1.19179361E+01 1.19412867E-02-3.93526185E-06 5.95756132E-10-3.39597705E-14 2 -2.34231833E+04-3.20096863E+01 3.39930541E+00 3.09460407E-02-1.92548181E-05 3 5.76033887E-09-6.16081571E-13-2.04433218E+04 1.39429608E+01 4 CH2OCH2O2H 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1418.000 21 1.23892901E+01 1.11758961E-02-3.59249095E-06 5.34196366E-10-3.00536541E-14 2 -1.80551598E+04-3.29576862E+01 1.62245477E-01 4.76101093E-02-4.52046954E-05 3 2.18379311E-08-4.11295947E-12-1.46498100E+04 2.98253164E+01 4 O2CH2OCH2O2H 2/12/14 ERMC 2H 5O 5 0G 300.000 5000.000 1433.000 31 1.77378326E+01 1.13589899E-02-3.67382539E-06 5.49255712E-10-3.10405899E-14 2 -3.82903058E+04-5.66609932E+01 2.39977678E+00 5.39881943E-02-4.87969524E-05 3 2.19792134E-08-3.86106979E-12-3.37824638E+04 2.30683371E+01 4 HO2CH2OCHO 2/12/14 THERMC 2H 4O 4 0G 300.000 5000.000 1386.000 31 1.57136128E+01 9.64430166E-03-3.44136025E-06 5.49722196E-10-3.25360322E-14 2 -6.29409094E+04-5.29505242E+01 1.21909586E+00 4.28858235E-02-3.17634222E-05 3 1.11542676E-08-1.49753153E-12-5.79287926E+04 2.49759193E+01 4 CH3OCH2O 5/15/14 THERMC 2H 5O 2 0G 300.000 5000.000 1523.000 31 9.81288609E+00 1.21313106E-02-4.30285768E-06 6.84443177E-10-4.03862658E-14 2 -2.50760742E+04-2.51866352E+01 5.63414373E+00 8.92830283E-03 1.37225633E-05 3 -1.40497059E-08 3.54625624E-12-2.22825214E+04 1.93588846E+00 4 HOCH2OCO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1443.000 11 1.11498410E+01 9.34736520E-03-3.35541548E-06 5.38037115E-10-3.19260183E-14 2 -4.75012119E+04-2.95983867E+01 5.95255071E+00 8.42196282E-03 1.36741678E-05 3 -1.46786275E-08 3.84143533E-12-4.44470269E+04 2.85657217E+00 4 OCH2OCHO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1523.000 21 1.24013200E+01 7.83738243E-03-2.82992688E-06 4.55558739E-10-2.71061389E-14 2 -4.68453470E+04-3.78084549E+01 1.89539692E+00 2.74118545E-02-1.36476090E-05 3 1.26325603E-09 5.17970476E-13-4.27879440E+04 2.02333278E+01 4 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CH3OCHO T 6/08C 2 H 4 O 2 0 G 200.000 6000.00 1000.00 1 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.68316521E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.55713267E+04 7.50341113E-01-4.37330508E+04 4 CH3OCO 5/ 8/ 3 THERMC 2H 3O 2 0G 300.000 5000.000 1601.000 21 9.73659803E+00 7.42432713E-03-2.65641779E-06 4.25031143E-10-2.51824924E-14 2 -2.36015721E+04-2.36353471E+01 4.16215406E+00 1.38037511E-02-3.08486109E-07 3 -4.56430814E-09 1.46909632E-12-2.10130301E+04 8.64301044E+00 4 CH2OCHO 4/15/ 8 THERMC 2H 3O 2 0G 300.000 5000.000 1442.000 21 1.00960096E+01 7.19887066E-03-2.59813465E-06 4.18110812E-10-2.48723387E-14 2 -2.36389018E+04-2.71144175E+01 2.31031671E+00 1.80474065E-02-2.71519637E-06 3 -4.60918579E-09 1.70037078E-12-2.02910878E+04 1.71549722E+01 4 HE G 5/97HE 1 0 0 0 G 200.000 6000.00 1000.00 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 C3H8 G 2/00C 3 H 8 0 0 G 200.000 6000.00 1000.00 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 NC3H7 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 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 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 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 C3H6 G 2/00C 3 H 6 0 0 G 200.000 6000.00 1000.00 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 C3H5-A PD5/98C 3H 5 0 0G 300.000 3000.00 1000.00 1 0.65007877E+01 0.14324731E-01-0.56781632E-05 0.11080801E-08-0.90363887E-13 2 0.17482449E+05-0.11243050E+02 0.13631835E+01 0.19813821E-01 0.12497060E-04 3 -0.33355555E-07 0.15846571E-10 0.19245629E+05 0.17173214E+02 4 C3H5-T PD5/98C 3H 5 0 0G 300.000 3000.00 1000.00 1 0.54255528E+01 0.15511072E-01-0.56678350E-05 0.79224388E-09-0.16878034E-13 2 0.27843027E+05-0.33527184E+01 0.17329209E+01 0.22394620E-01-0.51490611E-05 3 -0.67596466E-08 0.38253211E-11 0.29040498E+05 0.16568878E+02 4 C3H5-S PD5/98C 3H 5 0 0G 300.000 3000.00 1000.00 1 0.53725281E+01 0.15780509E-01-0.59922850E-05 0.93089664E-09-0.36550966E-13 2 0.29614760E+05-0.34186478E+01 0.91372931E+00 0.26432343E-01-0.11758950E-04 3 -0.23035678E-08 0.27715488E-11 0.30916867E+05 0.19989269E+02 4 C3H4-A L 8/89C 3 H 4 0 0 G 200.000 6000.00 1000.00 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 C3H4-P T 2/90H 4 C 3 0 0 G 200.000 6000.00 1000.00 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 HCCCHCCH 0C 5H 3 0 0G 200.000 5000.000 1000.00 0 1 0.10313636E+02 0.10278554E-01-0.37086568E-05 0.60568664E-09-0.36721455E-13 2 0.65859508E+05-0.26380088E+02 0.10442368E+01 0.44574721E-01-0.50980758E-04 3 0.29338989E-07-0.65246891E-11 0.67852460E+05 0.19034765E+02 4 C4H5C2H 0C 6H 6 0 0G 200.000 5000.000 1100.00 0 1 0.13903605E+02 0.17453182E-01-0.63026581E-05 0.10316520E-08-0.63440931E-13 2 0.35975470E+05-0.47671401E+02-0.23220260E+00 0.54092928E-01-0.36134322E-04 3 0.69104632E-08 0.13734168E-11 0.39978520E+05 0.25932864E+02 4 FULVENE 0C 6H 6 0 0G 200.000 5000.000 1000.00 0 1 0.11103525E+02 0.20600685E-01-0.75302224E-05 0.12388695E-08-0.75415976E-13 2 0.20361843E+05-0.36665197E+02-0.71813191E+00 0.37934312E-01 0.11398837E-04 3 -0.41333503E-07 0.18055927E-10 0.24223825E+05 0.27855714E+02 4 CHCCH2CH2CHCH2 C 6H 8 G 298.000 3000.000 1000.00 1 6.73656828E+00 3.59801214E-02-1.79442697E-05 4.36251971E-09-4.18063104E-13 2 2.66969542E+04-5.89162957E+00 6.81481260E-01 5.74228263E-02-4.59418624E-05 3 2.02499383E-08-3.69550697E-12 2.80468538E+04 2.40150759E+01 4 CH2CCHCH2CHCH2 C 6H 8 G 298.000 3000.000 1000.00 1 6.12935228E+00 3.64294776E-02-1.79425649E-05 4.29189667E-09-4.04087462E-13 2 2.64952935E+04-1.70336741E+00 3.40906598E+00 3.94865090E-02-1.07919414E-05 3 -8.29929939E-09 4.69973999E-12 2.74305565E+04 1.33764700E+01 4 C3H3 T 7/11C 3 H 3 0 0 G 200.000 6000.00 1000.000 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 C3H3O 1/31/13 C 3H 3O 1 0G 300.000 5000.000 1539.000 21 1.53343473E+01 3.37165935E-03-1.47376680E-06 2.68145680E-10-1.73488725E-14 2 2.24265932E+04-6.26451420E+01-1.26339760E+00 9.87046868E-03 3.01369100E-05 3 -3.05869836E-08 7.86111517E-12 3.15351916E+04 3.81681389E+01 4 C3H3O2H 1/31/13 C 3H 4O 2 0G 300.000 5000.000 1385.000 31 1.38152174E+01 8.62174763E-03-3.06710006E-06 4.88874247E-10-2.88888385E-14 2 6.29182941E+03-4.39151257E+01 1.09787313E+00 4.22717882E-02-3.83969355E-05 3 1.77405069E-08-3.27674312E-12 1.03592314E+04 2.30651783E+01 4 C2HCHO 1/31/13 C 3H 2O 1 0G 300.000 5000.000 2012.000 11 7.99952054E+00 7.07825497E-03-2.63086819E-06 4.33073185E-10-2.62003284E-14 2 8.71863156E+03-1.57226237E+01 4.20776611E+00 1.34382727E-02-5.15442099E-06 3 -2.24570818E-11 2.74111284E-13 1.02117375E+04 5.43871873E+00 4 C3H2 T12/00C 3 H 2 0 0 G 200.000 6000.00 1000.00 1 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04 4 C3H2(S) 0C 3H 2 0 0G 200.000 5000.000 900.00 0 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 C3H2C 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 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 4 H2CCC(S) 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 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 C3H6OOH1-3 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1401.000 41 1.39130757E+01 1.40218463E-02-4.55921149E-06 6.84182417E-10-3.87696213E-14 2 -3.65650518E+03-4.21532559E+01 1.74271107E+00 4.53733504E-02-3.57580373E-05 3 1.48540053E-08-2.49981756E-12 2.32580844E+02 2.20973041E+01 4 C3H6OOH1-2 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1387.000 41 1.38088686E+01 1.43845650E-02-4.74440961E-06 7.19308280E-10-4.10654123E-14 2 -5.14352831E+03-4.20210765E+01 2.83631132E+00 3.88229894E-02-2.47944364E-05 3 7.85644898E-09-9.58634300E-13-1.26002528E+03 1.72549973E+01 4 C3H6OOH2-1 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1393.000 41 1.36645362E+01 1.54329764E-02-5.29285952E-06 8.23001262E-10-4.77931121E-14 2 -5.58295862E+03-4.28758364E+01 2.38465746E+00 4.42928555E-02-3.50977087E-05 3 1.53695144E-08-2.81167824E-12-1.80979612E+03 1.69923285E+01 4 C3H6OOH2-2 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1387.000 41 1.28195023E+01 1.60998199E-02-5.51073827E-06 8.55673475E-10-4.96391225E-14 2 -8.96332407E+03-3.66195515E+01 5.31236076E+00 3.16261247E-02-1.81191476E-05 3 5.81572618E-09-8.62108993E-13-6.02627337E+03 4.62683594E+00 4 C3H6OOH1-3O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1416.000 51 1.81661664E+01 1.47644887E-02-4.74842743E-06 7.06972467E-10-3.98305587E-14 2 -2.26256376E+04-5.93719393E+01 5.56933350E+00 4.68523421E-02-3.58917784E-05 3 1.43314525E-08-2.29776083E-12-1.86065694E+04 7.18655005E+00 4 C3H6OOH1-2O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1404.000 51 1.91044980E+01 1.44076100E-02-4.72127814E-06 7.12631642E-10-4.05578490E-14 2 -2.50270510E+04-6.63747978E+01 3.99085043E+00 5.31865338E-02-4.28597948E-05 3 1.77187019E-08-2.92768695E-12-2.02143526E+04 1.34150719E+01 4 C3H6OOH2-1O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1404.000 51 1.91044980E+01 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4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 IC4H8 T05/09C 4 H 8 0 0 G 200.000 6000.00 1000.00 1 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 IC4H7 T05/04C 4 H 7 0 0 G 200.000 6000.00 1000.00 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 IC4H9O2 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1432.000 41 1.78793870E+01 1.82474607E-02-6.01252193E-06 9.11106794E-10-5.20018932E-14 2 -1.74569774E+04-6.61552973E+01 1.77219624E+00 5.34032789E-02-3.31041810E-05 3 9.24465657E-09-8.01706642E-13-1.17768774E+04 2.09581481E+01 4 TC4H9O2 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1380.000 41 1.80863238E+01 1.99282971E-02-6.98287309E-06 1.10171726E-09-6.46381057E-14 2 -2.04420664E+04-6.97533212E+01 2.63892371E+00 5.44717499E-02-3.75504698E-05 3 1.40479250E-08-2.27968600E-12-1.47598933E+04 1.40325533E+01 4 IC4H8O2H-I 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1414.000 51 1.83915486E+01 1.73042831E-02-5.66841018E-06 8.55414265E-10-4.86781778E-14 2 -9.48569748E+03-6.67673286E+01 1.86432620E-01 6.26430177E-02-4.83690886E-05 3 1.88657148E-08-2.91189385E-12-3.59086611E+03 2.97635367E+01 4 IC4H8O2H-T 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1413.000 51 1.69753885E+01 1.85198010E-02-6.09075415E-06 9.21673609E-10-5.25502501E-14 2 -1.14812757E+04-5.88259039E+01 3.84374544E+00 4.36800978E-02-2.07599526E-05 3 2.51709167E-09 5.41306513E-13-6.50766215E+03 1.34244877E+01 4 TC4H8O2H-I 9/ 1/12 C 4H 9O 2 0G 300.000 5000.000 1379.000 51 1.81415374E+01 1.94699499E-02-6.82750014E-06 1.07773311E-09-6.32519099E-14 2 -1.23570939E+04-6.63491602E+01 3.54378349E+00 5.25201369E-02-3.69898493E-05 3 1.44634925E-08-2.47536050E-12-6.98183185E+03 1.27623539E+01 4 IC4H8O 9/ 1/12 C 4H 8O 1 0G 300.000 5000.000 1394.000 21 1.40433578E+01 2.05733637E-02-9.09519220E-06 1.73417298E-09-1.14908544E-13 2 -3.62275308E+04-6.90009668E+01-5.02573822E+00 7.51340960E-02-6.88668822E-05 3 3.12223247E-08-5.60128818E-12-3.07481413E+04 2.96284295E+01 4 CC4H8O 9/ 1/12 C 4H 8O 1 0G 300.000 5000.000 1431.000 11 1.51841776E+01 1.64656666E-02-5.33483091E-06 7.98149768E-10-4.51160381E-14 2 -3.33923434E+04-7.43746988E+01-6.56746688E+00 7.87298554E-02-7.33065478E-05 3 3.40602701E-08-6.15674656E-12-2.71582518E+04 3.80875851E+01 4 TC4H9O T08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 IC4H9O A08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 IC4H9O2H 9/ 1/12 C 4H 10O 2 0G 300.000 5000.000 1402.000 51 1.91651624E+01 1.93678648E-02-6.41984435E-06 9.76947752E-10-5.59299558E-14 2 -3.48790978E+04-7.42063787E+01-5.47969191E-01 6.57428787E-02-4.70123149E-05 3 1.65991096E-08-2.27331437E-12-2.82180462E+04 3.12961385E+01 4 TC4H9O2H 9/ 1/12 C 4H 10O 2 0G 300.000 5000.000 1382.000 51 1.90926853E+01 2.12697804E-02-7.46252626E-06 1.17841127E-09-6.91795087E-14 2 -3.77278405E+04-7.61321196E+01 4.45573540E-01 6.66153523E-02-5.20932123E-05 3 2.22301799E-08-4.00189859E-12-3.12260714E+04 2.37278262E+01 4 IC4H7O 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1386.000 21 1.33457615E+01 1.61218588E-02-5.44376403E-06 8.38199374E-10-4.83608280E-14 2 6.11443644E+02-4.36818838E+01 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 4 IC4H8OH 2/14/95 THERMC 4H 9O 1 0G 300.000 5000.000 1376.000 41 1.25605997E+01 2.10637488E-02-7.15019648E-06 1.10439262E-09-6.38428695E-14 2 -1.86203249E+04-3.67889430E+01 3.29612707E+00 3.47649647E-02-1.02505618E-05 3 -2.04641931E-09 1.18879408E-12-1.45627247E+04 1.58606320E+01 4 IO2C4H8OH 8/23/95 THERMC 4H 9O 3 0G 300.000 5000.000 1395.000 51 1.79798208E+01 2.13452115E-02-7.29108198E-06 1.13068846E-09-6.55402236E-14 2 -3.85769917E+04-6.23553522E+01 2.88826008E+00 5.80363124E-02-4.26690874E-05 3 1.71759332E-08-2.91842186E-12-3.33881503E+04 1.83381149E+01 4 IC3H7CHO 2/22/96 THERMC 4H 8O 1 0G 300.000 5000.000 1391.000 31 1.37501656E+01 1.83126722E-02-6.28572629E-06 9.78250756E-10-5.68538653E-14 2 -3.26936771E+04-4.77270548E+01-2.73021382E-01 4.89696307E-02-3.12770049E-05 3 1.00052945E-08-1.27512074E-12-2.76054737E+04 2.83451139E+01 4 TC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1389.000 21 1.31013047E+01 1.66391865E-02-5.68457623E-06 8.81808351E-10-5.11290161E-14 2 -1.30638647E+04-4.42705813E+01 1.87052762E+00 4.14869677E-02-2.66815701E-05 3 9.01531610E-09-1.27870633E-12-8.97730744E+03 1.66174178E+01 4 IC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33102250E+01 1.62097959E-02-5.57575891E-06 8.69003718E-10-5.05554202E-14 2 -7.62177931E+03-4.25050854E+01 5.21481767E-01 4.43114357E-02-2.86617314E-05 3 9.30319894E-09-1.20761563E-12-2.99677086E+03 2.68182130E+01 4 IC3H7CO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33305736E+01 1.61873930E-02-5.56711402E-06 8.67575951E-10-5.04696549E-14 2 -1.37307001E+04-4.33958746E+01 5.03452639E-01 4.41607510E-02-2.82139091E-05 3 8.93548675E-09-1.11327422E-12-9.07755468E+03 2.61991461E+01 4 IC4H8OOH-IO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1367.000 61 2.24664901E+01 2.09351287E-02-7.44324128E-06 1.18589255E-09-7.00546897E-14 2 -2.94495457E+04-8.54241451E+01 4.23354857E+00 5.63088857E-02-3.15672522E-05 3 7.79536931E-09-6.21665008E-13-2.22782534E+04 1.52623111E+01 4 IC4H8OOH-TO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1385.000 61 2.32464612E+01 1.88384513E-02-6.40938087E-06 9.92649459E-10-5.75275879E-14 2 -3.16533132E+04-8.88301710E+01 3.36413530E+00 6.93742776E-02-5.70416393E-05 3 2.46040165E-08-4.32848680E-12-2.51137558E+04 1.65767339E+01 4 TC4H8OOH-IO2 9/ 1/12 C 4H 9O 4 0G 300.000 5000.000 1385.000 61 2.32464612E+01 1.88384513E-02-6.40938087E-06 9.92649459E-10-5.75275879E-14 2 -3.16533132E+04-8.88301710E+01 3.36413530E+00 6.93742776E-02-5.70416393E-05 3 2.46040165E-08-4.32848680E-12-2.51137558E+04 1.65767339E+01 4 IC4KETII 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1387.000 51 1.95143059E+01 1.82377395E-02-6.38908606E-06 1.00801571E-09-5.91440350E-14 2 -4.46884836E+04-7.17167584E+01 1.15501614E+00 6.10622345E-02-4.49711323E-05 3 1.70514654E-08-2.65948602E-12-3.82747956E+04 2.69612235E+01 4 IC4KETIT 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1388.000 51 2.09369850E+01 1.71090955E-02-6.01892169E-06 9.52353863E-10-5.59926176E-14 2 -4.77819819E+04-8.27717611E+01 1.14243741E+00 6.33840797E-02-4.73084738E-05 3 1.77145373E-08-2.67265475E-12-4.09366796E+04 2.34844867E+01 4 IC4H7OH 4/ 8/97 THERMC 4H 8O 1 0G 300.000 5000.000 1384.000 31 1.35043419E+01 1.78646968E-02-5.99304371E-06 9.18717641E-10-5.28435302E-14 2 -2.58255688E+04-4.44645715E+01 1.69099899E+00 4.27168891E-02-2.49281695E-05 3 7.00961522E-09-7.23262828E-13-2.14512334E+04 1.99500833E+01 4 IC4H6OH 8/19/95 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.40310926E+01 1.55317541E-02-5.32754961E-06 8.28785902E-10-4.81545257E-14 2 -7.69378228E+03-4.76555306E+01 8.63371227E-01 4.68711282E-02-3.43580339E-05 3 1.33031052E-08-2.13914975E-12-3.14948305E+03 2.29075523E+01 4 IC3H5CHO 7/19/95 THERMC 4H 6O 1 0G 300.000 5000.000 1396.000 21 1.36203958E+01 1.37917192E-02-4.73370118E-06 7.36655226E-10-4.20097974E-14 2 -2.00025274E+04-4.73184531E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 4 IC3H5CO 4/ 3/ 0 THERMC 4H 5O 1 0G 300.000 5000.000 1397.000 21 1.30667437E+01 1.16704244E-02-3.99106523E-06 6.19498148E-10-3.59348249E-14 2 -3.36519344E+03-4.35803090E+01 1.85097069E+00 4.18855846E-02-3.62553731E-05 3 1.65690659E-08-3.05850846E-12 1.70381441E+02 1.53014433E+01 4 IC4H7OOH 7/19/95 THERMC 4H 8O 2 0G 300.000 5000.000 1392.00 41 1.69234564E+01 1.78396769E-02-6.14273279E-06 9.57895028E-10-5.57438304E-14 2 -2.00040686E+04-5.94746070E+01 2.99117402E+00 5.03349278E-02-3.56280061E-05 3 1.33952154E-08-2.11053409E-12-1.51095046E+04 1.54537413E+01 4 IC3H6CO 03/03/95 THERMC 4H 6O 1 0G 300.000 5000.000 1397.00 41 1.32548232E+01 1.40142787E-02-4.78910215E-06 7.42924342E-10-4.30737566E-14 2 -2.00529779E+04-4.44810221E+01 2.28039055E+00 4.17016989E-02-3.25089661E-05 3 1.37243419E-08-2.40573132E-12-1.63939712E+04 1.38187714E+01 4 TC3H6OCHO 8/25/95 THERMC 4H 7O 2 0G 300.000 5000.000 1394.00 31 1.70371287E+01 1.54400645E-02-5.28332886E-06 8.21085347E-10-4.76898429E-14 2 -2.75871941E+04-6.37271230E+01 3.70830259E-01 5.38475661E-02-3.82477565E-05 3 1.32882237E-08-1.79228730E-12-2.18391262E+04 2.58142112E+01 4 TC3H6OHCHO 8/ 1/95 THERMC 4H 8O 2 0G 300.000 5000.000 1396.00 41 1.70788996E+01 1.74005554E-02-5.93008112E-06 9.18860909E-10-5.32512140E-14 2 -5.38730427E+04-6.38638754E+01 2.10033500E-01 5.63086284E-02-3.95158669E-05 3 1.37780428E-08-1.89068805E-12-4.80402638E+04 2.67836070E+01 4 C3H6OH2-1 8/ 9/ 4 THERMC 3H 7O 1 0G 300.000 5000.000 1392.000 31 1.12222277E+01 1.36444398E-02-4.51406709E-06 7.10523275E-10-4.22690392E-14 2 -1.75350136E+04-3.18911926E+01 1.09670360E+00 3.80727565E-02-2.75022497E-05 3 1.07477493E-08-1.74895773E-12-1.40764487E+04 2.22475799E+01 4 IC3H5OH 8/ 1/95 THERMC 3H 6O 1 0G 300.000 5000.000 1374.00 21 1.07381025E+01 1.31698194E-02-4.41529622E-06 6.77009837E-10-3.89608901E-14 2 -2.47298321E+04-3.13634050E+01 1.58376391E+00 3.16215366E-02-1.73664942E-05 3 4.18927663E-09-2.79899620E-13-2.12643496E+04 1.88313766E+01 4 TC3H6O2CHO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1386.00 41 1.85534443E+01 1.68774389E-02-5.90752965E-06 9.31518085E-10-5.46345187E-14 2 -2.85447191E+04-6.82486667E+01 2.17883383E+00 5.41595832E-02-3.83435886E-05 3 1.38308104E-08-2.04190147E-12-2.27394154E+04 2.00751264E+01 4 TC3H6O2HCO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06472678E+01 1.48526500E-02-5.25104875E-06 8.33619219E-10-4.91256069E-14 2 -2.88719869E+04-7.95951389E+01 2.03864428E+00 5.80421003E-02-4.32123528E-05 3 1.58792094E-08-2.32209543E-12-2.24284673E+04 2.03680990E+01 4 IC3H5O2HCHO 8/2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06288832E+01 1.48625539E-02-5.25305276E-06 8.33772951E-10-4.91277401E-14 2 -2.27589076E+04-7.82962888E+01 2.05984770E+00 5.82331716E-02-4.37672100E-05 3 1.63249918E-08-2.43462051E-12-1.63496250E+04 2.13687921E+01 4 CH2CCH2OH 9/ 8/95 THERMC 3H 5O 1 0G 300.000 5000.000 1372.00 21 9.70702027E+00 1.13972660E-02-3.77993962E-06 5.75209277E-10-3.29229125E-14 2 9.13212884E+03-2.25012933E+01 2.88422544E+00 2.42428071E-02-1.14152268E-05 3 1.71775334E-09 1.42177454E-13 1.17935615E+04 1.52102335E+01 4 TC4H8CHO 9/ 7/95 THERMC 5H 9O 1 0G 300.000 5000.000 1397.00 41 1.79663933E+01 1.94207117E-02-6.67409451E-06 1.03969221E-09-6.04702651E-14 2 -1.33368585E+04-6.79819424E+01-9.58078294E-01 6.42003258E-02-4.70776827E-05 3 1.75737698E-08-2.64896151E-12-6.86582501E+03 3.33781112E+01 4 O2C4H8CHO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1395.00 51 2.12629904E+01 2.14072282E-02-7.38342949E-06 1.15281523E-09-6.71508438E-14 2 -3.16854524E+04-7.99828703E+01 1.91847699E+00 6.67245869E-02-4.80871046E-05 3 1.78588690E-08-2.71163880E-12-2.49837984E+04 2.38577867E+01 4 O2HC4H8CO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1394.00 61 2.38219630E+01 1.91411448E-02-6.67919154E-06 1.05127303E-09-6.15876805E-14 2 -3.23093973E+04-9.42580755E+01 1.82607262E+00 6.93466111E-02-4.93125140E-05 3 1.69848340E-08-2.26117657E-12-2.46578311E+04 2.41167544E+01 4 C3H5OH T06/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 TIC4H7Q2-I 5/ 6/96 THERMC 4H 9O 4 0G 300.000 5000.000 1400.000 71 2.33848631E+01 1.87070035E-02-6.44021945E-06 1.00428123E-09-5.84468189E-14 2 -2.61180902E+04-8.76610135E+01 4.48426361E+00 6.61225007E-02-5.27349018E-05 3 2.18215585E-08-3.66788946E-12-1.98906586E+04 1.26719614E+01 4 IIC4H7Q2-I 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1394.000 71 2.30500244E+01 1.92149194E-02-6.66622576E-06 1.04495725E-09-6.10370520E-14 2 -2.32086881E+04-8.39949885E+01 4.93055661E+00 6.05819201E-02-4.23665566E-05 3 1.49122008E-08-2.10978665E-12-1.68415495E+04 1.36228018E+01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 2.15070321E+01 2.05359839E-02-7.12383399E-06 1.11655053E-09-6.52112103E-14 2 -2.51117508E+04-7.43379783E+01 8.16274487E+00 4.34463050E-02-1.76972456E-05 3 4.88790666E-10 9.03915465E-13-1.96501749E+04 2.62067299E-01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 1.59247008E+01 2.59703101E-02-8.86821278E-06 1.37514707E-09-7.97105419E-14 2 -2.60824218E+04-6.16997349E+01-1.67881131E+00 6.41231428E-02-3.96458285E-05 3 1.23445155E-08-1.53325385E-12-1.96474971E+04 3.39348804E+01 4 C5H11-1 8/26/12 C 5H 11 0 0G 300.000 5000.000 1388.000 41 1.53651225E+01 2.42905756E-02-8.37500700E-06 1.30708059E-09-7.61062254E-14 2 -7.96984064E+02-5.51456602E+01-3.28518887E-01 5.73740687E-02-3.45622570E-05 3 1.06550981E-08-1.36182967E-12 5.11009538E+03 3.05737882E+01 4 C5H11-2 8/26/12 C 5H 11 0 0G 300.000 5000.000 1389.000 41 1.49269509E+01 2.45505750E-02-8.44033262E-06 1.31477729E-09-7.64544033E-14 2 -2.25446647E+03-5.23093796E+01-7.43804386E-01 5.63967863E-02-3.17173658E-05 3 8.41850668E-09-7.99507437E-13 3.72139256E+03 3.36368332E+01 4 C5H11-3 8/26/12 C 5H 11 0 0G 300.000 5000.000 1389.000 41 1.49269509E+01 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2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H10OOH2-5O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH3-1O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH3-2O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1389.000 71 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 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2.00741570E-08-3.28568948E-12-4.66368524E+04 2.29520202E+01 4 NC5KET25 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1382.000 61 2.19099644E+01 2.35018200E-02-8.22261497E-06 1.29606701E-09-7.59914647E-14 2 -5.13242006E+04-8.27708903E+01 2.76270425E+00 6.58724877E-02-4.45144578E-05 3 1.58213340E-08-2.38800145E-12-4.43093682E+04 2.11180678E+01 4 NC5KET31 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1382.000 61 2.17723599E+01 2.36116706E-02-8.25813864E-06 1.30129886E-09-7.62813000E-14 2 -5.13543364E+04-8.16385880E+01 3.14481499E+00 6.64310592E-02-4.75232545E-05 3 1.85573234E-08-3.11995924E-12-4.46228757E+04 1.89760116E+01 4 NC5KET32 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1387.000 61 2.29536744E+01 2.26192649E-02-7.91922638E-06 1.24883440E-09-7.32467701E-14 2 -5.36792159E+04-8.86117968E+01 7.24497110E-01 7.71622935E-02-6.10369902E-05 3 2.55909432E-08-4.44696298E-12-4.60989830E+04 3.00522534E+01 4 C5H10OH-1 1/14/99 THERMC 5H 11O 1 0G 300.000 5000.000 1371.000 51 1.75642279E+01 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2.08842788E-02-7.14529004E-06 1.10943563E-09-6.43676989E-14 2 2.01040204E+04-6.39326012E+01-2.66715213E+00 7.26196475E-02-6.05323920E-05 3 2.66000571E-08-4.74613408E-12 2.64415017E+04 4.02220332E+01 4 C6H9O-2 12/ 5/12 THERMC 6H 9O 1 0G 300.000 5000.000 1381.000 41 1.99353187E+01 2.10902650E-02-7.42714919E-06 1.17580440E-09-6.91504434E-14 2 7.67409302E+03-7.62069031E+01-7.85602487E-02 6.81070170E-02-5.11911414E-05 3 2.04828658E-08-3.45141659E-12 1.47423639E+04 3.14323712E+01 4 C6H6 G 6/01C 6H 6 0 0G 200.000 6000.000 1000.000 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 C6H5CH3 L 6/87C 7H 8 0 0G 200.000 6000.000 1000. 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 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0.14981787E-08-0.11864110E-12 2 0.31195992E+05-0.97952118E+01-0.19152479E+01 0.52750878E-01-0.71655944E-04 3 0.55072423E-07-0.17286228E-10 0.32978504E+05 0.31419983E+02 4 C4H3-I AB1/93C 4H 3 0 0G 300.000 3000.00 1000.00 1 0.90978165E+01 0.92207119E-02-0.33878441E-05 0.49160498E-09-0.14529780E-13 2 0.56600574E+05-0.19802597E+02 0.20830412E+01 0.40834274E-01-0.62159685E-04 3 0.51679358E-07-0.17029184E-10 0.58005129E+05 0.13617462E+02 4 C4H612 A 8/83C 4H 6 0 0G 300. 3000. 1000.0 1 0.1781557E 02 -0.4257502E-02 0.1051185E-04 -0.4473844E-08 0.5848138E-12 2 0.1267342E 05 -0.6982662E 02 0.1023467E 01 0.3495919E-01 -0.2200905E-04 3 0.6942272E-08 -0.7879187E-12 0.1811799E 05 0.1975066E 02 0.1950807E+05 4 C6H5 T04/02C 6H 5 0 0G 200.000 6000.000 1000. 1 1.08444762E+01 1.73212473E-02-6.29233249E-06 1.02369961E-09-6.16216828E-14 2 3.55598475E+04-3.53735134E+01 2.10306633E-01 2.04745507E-02 5.89743006E-05 3 -1.01534255E-07 4.47105660E-11 3.95468722E+04 2.52910455E+01 4.08610970E+04 4 C4H2 D11/99C 4H 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1.74050791E+04-5.42670706E+01-1.60087476E+00 5.38764703E-02-3.96302225E-05 3 1.49599474E-08-2.31995284E-12 2.31199746E+04 3.35492960E+01 4 C*CC*CC 3/1/95 Z&B C 5H 8 0 0G 300.000 5000.000 1395.000 21 1.41303131E+01 1.81877961E-02-6.19208788E-06 9.58333792E-10-5.54785472E-14 2 2.25907168E+03-5.11705577E+01-1.19376866E+00 5.65474329E-02-4.39472481E-05 3 1.82341266E-08-3.12226566E-12 7.36084709E+03 3.02808980E+01 4 C*CC*CCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 1.63079670E+01 1.79957763E-02-6.03115896E-06 9.23992259E-10-5.31254053E-14 2 -1.58204603E+04-5.84137244E+01-5.31488384E-01 6.06983915E-02-4.81499862E-05 3 2.00308244E-08-3.38987282E-12-1.03301302E+04 3.07961436E+01 4 C*CCJC*O Z&B C 4H 5O 1 0G 300.000 5000.000 1385.000 11 1.22833215E+01 1.26428506E-02-4.31034879E-06 6.68415867E-10-3.87693974E-14 2 1.86818728E+03-3.84807909E+01-4.83886977E-01 4.23431670E-02-3.05389089E-05 3 1.11441978E-08-1.63863920E-12 6.28635090E+03 3.00860103E+01 4 OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 1.41894774E+01 1.53345510E-02-5.24594862E-06 8.14655154E-10-4.72759368E-14 2 -4.10001835E+04-4.43771751E+01 4.21628848E+00 3.57422725E-02-2.04226185E-05 3 5.63821367E-09-5.88888993E-13-3.72055911E+04 1.02814620E+01 4 OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 1.32138775E+01 1.37339051E-02-4.62639517E-06 7.10941370E-10-4.09538499E-14 2 -2.16535271E+04-3.64185255E+01 4.60550978E+00 3.30498712E-02-2.13102363E-05 3 7.37021089E-09-1.08289438E-12-1.85460831E+04 1.01599453E+01 4 HOC*CC*O 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 1.66505478E+01 6.11745137E-03-2.09080785E-06 3.24985683E-10-1.88875073E-14 2 -3.82179939E+04-6.36794754E+01-2.01837189E+00 6.26539783E-02-6.73359280E-05 3 3.39430425E-08-6.48917648E-12-3.31367523E+04 3.18162860E+01 4 HOC*CCJ*O 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 1.52720985E+01 5.02586331E-03-1.68408578E-06 2.58390706E-10-1.48849424E-14 2 -1.98506828E+04-5.54641734E+01 6.07270082E-01 4.96011303E-02-5.32300885E-05 3 2.68392951E-08-5.13094510E-12-1.58814562E+04 1.94817133E+01 4 C2H2OH H 3C 2O 1 0G 300.00 5000.00 1000.00 1 6.81339897E+00 8.05827723E-03-3.11728612E-06 5.54590896E-10-3.71804255E-14 2 1.31583034E+04-1.09863525E+01 5.62397968E-01 2.64598620E-02-2.28453705E-05 3 9.14478695E-09-1.06711936E-12 1.48374643E+04 2.10439544E+01 4 O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 1.09910849E+01 7.46985861E-03-2.75568271E-06 4.51353051E-10-2.72108652E-14 2 -3.51335323E+04-2.11652231E+01 8.91497688E+00 8.60571847E-03 5.24416766E-07 3 -2.79301331E-09 7.62963051E-13-3.40867754E+04-8.72978273E+00 4 HCOH MAR94 C 1H 2O 1 0G 300. 5000. 1398. 1 9.18749272E+00 1.52011152E-03-6.27603516E-07 1.09727989E-10-6.89655128E-15 2 7.81364593E+03-2.73434214E+01-2.82157421E+00 3.57331702E-02-3.80861580E-05 3 1.86205951E-08-3.45957838E-12 1.12956672E+04 3.48487757E+01 4 C2H3OH 2/ 3/ 9 THERMC 2H 4O 1 0G 300.000 5000.000 1410.000 11 8.32598158E+00 8.03387281E-03-2.63928405E-06 3.98410726E-10-2.26551155E-14 2 -1.83221436E+04-2.02080305E+01-1.27972260E-01 3.38506073E-02-3.30644935E-05 3 1.64858739E-08-3.19935455E-12-1.59914544E+04 2.30438601E+01 4 O2CH2CHO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1393.000 01 1.11807543E+01 9.14479256E-03-3.15089833E-06 4.91944238E-10-2.86639180E-14 2 -1.55790331E+04-2.87892740E+01-1.29465843E+00 4.44936393E-02-4.26577074E-05 3 2.07391950E-08-3.96828771E-12-1.18275628E+04 3.60778797E+01 4 HO2CH2CO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1386.000 01 1.04146322E+01 1.12680116E-02-5.17494839E-06 1.00333285E-09-6.68165911E-14 2 -1.40955672E+04-2.27894400E+01 2.22681686E+00 3.56781380E-02-3.26401909E-05 3 1.47651988E-08-2.64794380E-12-1.18735095E+04 1.91581197E+01 4 SC3H4OH 3/28/13 C 3H 5O 1 0G 300.000 5000.000 1407.000 21 1.20968484E+01 9.43976596E-03-3.10773897E-06 4.69609188E-10-2.67165710E-14 2 -3.85854894E+02-3.76795997E+01 1.72870561E+00 4.41015870E-02-4.72013860E-05 3 2.52073596E-08-5.13375710E-12 2.22720503E+03 1.43928257E+01 4 CH3CHCHO 12/ 1/99 THERMC 3H 5O 1 0G 300.000 5000.000 1385.000 21 1.02647528E+01 1.17295061E-02-4.06267561E-06 6.36086751E-10-3.71220190E-14 2 -7.25910488E+03-2.91646638E+01 1.54196914E+00 3.03297391E-02-1.88922690E-05 3 5.92263358E-09-7.53762316E-13-4.01761098E+03 1.83707011E+01 4 CH2CH2CHO 06/09/10 C 3H 5O 10 0G 300.00 4000.00 1000.00 1 0.38802774E+01 0.19560963E-01-0.65248419E-05 0.10275587E-08-0.62784000E-13 2 0.26971973E+03 0.10725105E+02 0.30829394E+00 0.42721864E-01-0.48484926E-04 3 0.31577844E-07-0.82415281E-11 0.24612408E+03 0.25079893E+02 4 PC3H4OH-2 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1403.000 21 1.07164095E+01 1.06066461E-02-3.51374060E-06 5.33713932E-10-3.04901511E-14 2 4.98486803E+03-2.98329329E+01 1.42757363E+00 3.64825569E-02-3.18007132E-05 3 1.46914605E-08-2.72331227E-12 7.80342663E+03 1.85890339E+01 4 SC3H4OH-1 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1410.000 21 1.25628085E+01 8.58651176E-03-2.72582845E-06 4.01908549E-10-2.24787697E-14 2 3.96526183E+03-4.16107625E+01 2.55744565E-01 4.74882684E-02-4.94984843E-05 3 2.53799319E-08-4.97487174E-12 7.19097870E+03 2.08288803E+01 4 IC3H5O 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1397.000 21 1.23529178E+01 9.83087082E-03-3.37836468E-06 5.26074995E-10-3.05827836E-14 2 1.05079663E+03-4.24057711E+01 6.71872962E-01 4.46259031E-02-4.42421428E-05 3 2.23584078E-08-4.41548328E-12 4.43070338E+03 1.77897863E+01 4 SC3H5OH 2/ 3/ 9 C 3H 6O 1 0G 300.000 5000.000 1404.000 21 1.11222064E+01 1.27745410E-02-4.25315532E-06 6.48216484E-10-3.71190850E-14 2 -2.36690795E+04-3.41335182E+01-3.53977226E-02 4.34969453E-02-3.74479918E-05 3 1.70906074E-08-3.13775054E-12-2.02502608E+04 2.41528201E+01 4 C6H11 4/23/13 THERMC 6H 11 0 0G 300.000 5000.000 1395.000 41 1.62895169E+01 2.56916506E-02-8.77728796E-06 1.36135999E-09-7.89198907E-14 2 9.64248821E+03-5.69731387E+01-1.10497097E+00 6.58962623E-02-4.49645678E-05 3 1.65326066E-08-2.57560053E-12 1.58086438E+04 3.67347517E+01 4 H2COCOCH3 7/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1412.000 21 3.79062737E+01 5.42971051E-03-3.33938604E-06 8.33177683E-10-7.95831961E-14 2 -2.09703405E+04-1.40902518E+02 4.11384586E+01-7.62663758E-05-3.51139955E-08 3 -1.14125528E-12-3.30331004E-15-2.24026434E+04-1.59157172E+02 4 CCYCOO 7/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1398.000 21 1.52842170E+01 9.91133864E-03-3.41434716E-06 5.32813858E-10-3.10289585E-14 2 1.41164858E+03-5.24636435E+01 2.55262174E+00 4.36110094E-02-3.81896570E-05 3 1.69947150E-08-3.01394020E-12 5.41657441E+03 1.44748296E+01 4 TC3H5OO 6/ 6/13 THERMC 3H 5O 2 0G 300.000 5000.000 1398.000 21 1.44892862E+01 1.06189587E-02-3.66414488E-06 5.72282956E-10-3.33427783E-14 2 -2.14964368E+03-4.82072152E+01 2.32747386E+00 4.28458215E-02-3.71917675E-05 3 1.66530071E-08-2.99207781E-12 1.69979772E+03 1.57682500E+01 4 !-------------------------------------------------------------------------------! !PODE1-3 species !-------------------------------------------------------------------------------! CH3OCH2OCH3 C 3H 8O 2 G 298.150 2500.000 1000.000 01 1.0584015e+01 2.5954629e-02 -1.2431649e-05 2.9465565e-09 -2.8067485e-13 2 -4.6577528e+04 -2.9272556e+01 -8.5234557e+00 1.0751130e-01 -1.4116238e-04 3 9.1614864e-08 -2.2639586e-11 -4.3033383e+04 6.1557444e+01 4 CH3OCH2OCH2 C 3H 7O 2 G 298.150 2500.000 1000.000 01 9.3491155e+00 2.5414404e-02 -1.2924765e-05 3.2615078e-09 -3.3082920e-13 2 -2.3085072e+04 -1.8940430e+01 1.4709681e+00 5.7243832e-02 -6.1378826e-05 3 3.6009358e-08 -8.5731528e-12 -2.1508726e+04 1.9021809e+01 4 CH3OCHOCH3 C 3H 7O 2 G 298.150 2500.000 1000.000 01 6.2083111e+00 2.9205317e-02 -1.4901505e-05 3.7554296e-09 -3.7921942e-13 2 -2.1908091e+04 -6.2487973e-01 5.6063331e+00 3.6913974e-02 -3.6720633e-05 3 2.7094516e-08 -9.0218564e-12 -2.1993639e+04 1.1157750e+00 4 DMM2 C 4H 10O 3 G 298.150 2500.000 1000.000 01 1.4835744e+01 3.3367701e-02 -1.5930063e-05 3.7332949e-09 -3.4936150e-13 2 -6.7752839e+04 -4.7069570e+01 -1.3580351e+01 1.9181388e-01 -3.3800265e-04 3 2.8919480e-07 -9.3858302e-11 -6.3866049e+04 8.0035771e+01 4 DMM2A C 4H 9O 3 G 298.150 2500.000 1000.000 01 1.5122573e+01 3.0144700e-02 -1.4593026e-05 3.4794257e-09 -3.3217671e-13 2 -4.4725498e+04 -4.5627577e+01 -5.3803585e+00 1.4530510e-01 -2.5058058e-04 3 2.1434097e-07 -6.9937930e-11 -4.1934599e+04 4.5950119e+01 4 DMM2B C 4H 9O 3 G 298.150 2500.000 1000.000 01 1.2536110e+01 3.3301377e-02 -1.6376744e-05 3.9771345e-09 -3.8731070e-13 2 -4.3807708e+04 -3.0479778e+01 2.4958358e+00 9.1146499e-02 -1.3602731e-04 3 1.1103437e-07 -3.5632548e-11 -4.2521780e+04 1.3982015e+01 4 COCOC*O C 3H 6O 3 G 298.150 2500.000 1000.000 01 5.5886834e+00 3.6123007e-02 -2.1421355e-05 6.0996212e-09 -6.8107806e-13 2 -6.5417405e+04 3.4337833e-01 3.1822698e+00 2.8631843e-02 1.9613409e-05 3 -4.5295558e-08 1.9601359e-11 -6.4151095e+04 1.6000165e+01 4 COCOCOj C 3H 7O 3 G 298.150 2500.000 1000.000 01 1.1423585e+01 2.6526455e-02 -1.3434523e-05 3.3613718e-09 -3.3721156e-13 2 -4.2576582e+04 -2.9474272e+01 -7.7880938e+00 1.2165354e-01 -1.9072047e-04 3 1.5037771e-07 -4.6015065e-11 -3.9451644e+04 5.9164717e+01 4 CjOCOC*O C 3H 5O 3 G 298.150 2500.000 1000.000 01 7.3335566e+00 3.0609099e-02 -1.8497496e-05 5.3291640e-09 -5.9958489e-13 2 -4.2423960e+04 -7.1677418e+00 4.4153008e+00 3.1322370e-02 -1.5209265e-06 3 -1.9974240e-08 9.9406460e-12 -4.1303177e+04 9.5881305e+00 4 COCjOC*O C 3H 5O 3 G 298.150 2500.000 1000.000 01 9.1806202e+00 2.6525837e-02 -1.5668986e-05 4.4724866e-09 -5.0158732e-13 2 -4.2728851e+04 -1.7511449e+01 3.3124924e+00 4.2295172e-02 -2.7435100e-05 3 3.5294653e-09 2.3084742e-12 -4.1149426e+04 1.2749248e+01 4 COCOCj*O C 3H 5O 3 G 298.150 2500.000 1000.000 01 7.5355706e+00 2.7897220e-02 -1.6072716e-05 4.4992374e-09 -4.9713410e-13 2 -4.2617444e+04 -7.5247478e+00 4.1864082e+00 3.0814155e-02 -2.5145535e-06 3 -1.8881587e-08 9.7717271e-12 -4.1454519e+04 1.1140086e+01 4 DMM3 C 5H 12O 4 G 298.150 2500.000 1000.000 01 1.9899747e+01 3.9912973e-02 -1.9118063e-05 4.4929191e-09 -4.2155413e-13 2 -8.9675988e+04 -7.0685846e+01 -1.6150180e+01 2.3867562e-01 -4.2010835e-04 3 3.5798712e-07 -1.1574661e-10 -8.4652677e+04 9.1070915e+01 4 DMM3A C 5H 11O 4 G 298.150 2500.000 1000.000 01 2.0892227e+01 3.5500211e-02 -1.6980690e-05 3.9906834e-09 -3.7484732e-13 2 -6.6790934e+04 -7.3290124e+01 -8.5716237e+00 2.0102440e-01 -3.5633517e-04 3 3.0741680e-07 -1.0061485e-10 -6.2779732e+04 5.8311333e+01 4 DMM3B C 5H 11O 4 G 298.150 2500.000 1000.000 01 1.6885976e+01 4.1324388e-02 -2.0654958e-05 5.0923485e-09 -5.0302753e-13 2 -6.5496155e+04 -5.0214796e+01 1.5268705e+00 1.2871427e-01 -2.0109926e-04 3 1.6703455e-07 -5.4089407e-11 -6.3452228e+04 1.8130904e+01 4 DMM3C C 5H 11O 4 G 298.150 2500.000 1000.000 01 2.3450568e+01 3.1807991e-02 -1.5034854e-05 3.5398821e-09 -3.3681792e-13 2 -6.7415869e+04 -8.9237590e+01 -3.9487171e-02 1.1609383e-01 -1.2008761e-04 3 5.3022100e-08 -5.4997967e-12 -6.2388972e+04 2.6061149e+01 4 COCOCOC*O C 4H 8O 4 G 298.150 2500.000 1000.000 01 1.9990440e+01 2.6244401e-02 -1.3317690e-05 3.3250069e-09 -3.3260528e-13 2 -8.9911624e+04 -7.6490228e+01 -1.5710211e+01 1.8388257e-01 -2.7742029e-04 3 2.0169622e-07 -5.6547755e-11 -8.3345563e+04 9.2462595e+01 4 COCOCOCOj C 4H 9O 4 G 298.150 2500.000 1000.000 01 2.0462767e+01 3.0821209e-02 -1.7053571e-05 4.6837931e-09 -5.1420472e-13 2 -6.6265219e+04 -7.9592385e+01 -1.1746092e+01 1.5322892e-01 -1.9320950e-04 3 1.1779677e-07 -2.7669741e-11 -5.9388455e+04 7.7651932e+01 4 CjOCOCOC*O C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.3134966e+01 3.4528898e-02 -1.9581275e-05 5.3964391e-09 -5.8807528e-13 2 -6.4568603e+04 -3.3727864e+01 2.9088923e+00 6.7502398e-02 -5.5936093e-05 3 1.9242591e-08 -8.1523886e-13 -6.2126918e+04 1.7555753e+01 4 COCjOCOC*O C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.3385906e+01 3.3667583e-02 -1.8764200e-05 5.0881673e-09 -5.4662326e-13 2 -6.4368402e+04 -3.5507422e+01 4.1398341e+00 6.7451767e-02 -6.4765656e-05 3 3.2264278e-08 -6.2565841e-12 -6.2332496e+04 9.9469814e+00 4 COCOCjOC*O C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.2876680e+01 3.3719552e-02 -1.8678591e-05 5.0593539e-09 -5.4412443e-13 2 -6.3416853e+04 -3.1489542e+01 4.8471329e+00 6.0212803e-02 -4.9030498e-05 3 1.7730248e-08 -1.3172836e-12 -6.1529561e+04 8.6282370e+00 4 COCOCOCj*O C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.8050715e+01 2.6742124e-02 -1.4602628e-05 3.9196940e-09 -4.1947714e-13 2 -6.6216475e+04 -6.3519835e+01 -3.8229739e+00 1.0154140e-01 -1.0291035e-04 3 4.1974788e-08 -3.0474592e-12 -6.1294477e+04 4.4902778e+01 4 CHOOCHO C 2H 2O 3 G 298.150 2500.000 1000.000 01 8.5617735e+00 1.3830384e-02 -8.8021375e-06 2.6641436e-09 -3.1279747e-13 2 -6.1742061e+04 -1.7536235e+01 6.3831018e-02 3.9573441e-02 -3.4783965e-05 3 1.0718447e-08 3.7321594e-13 -5.9605642e+04 2.5556476e+01 4 CH3OCOO C 2H 3O 3 G 298.150 2500.000 1000.000 01 5.2122772e+00 2.1084249e-02 -1.2461744e-05 3.5659004e-09 -4.0127044e-13 2 -4.4108532e+04 1.9589275e+00 2.7514800e+00 2.0098991e-02 7.1328653e-06 3 -2.3651992e-08 1.0678485e-11 -4.3097950e+04 1.6447646e+01 4 CHOOCO C 2H 1O 3 G 298.150 2500.000 1000.000 01 8.7476016e+00 9.1145787e-03 -5.7290978e-06 1.7130470e-09 -1.9907475e-13 2 -3.8375429e+04 -1.5523186e+01 2.0353325e+00 3.3152130e-02 -3.8372321e-05 3 2.1497402e-08 -4.6687984e-12 -3.6852909e+04 1.7649996e+01 4 CHOOCOCHO C 3H 4O 4 G 298.150 2500.000 1000.000 01 7.0730376e+00 3.5117319e-02 -2.2892979e-05 6.9326635e-09 -8.0757314e-13 2 -8.5750495e+04 -8.0760273e+00 4.1306632e+00 2.2540551e-02 3.7601984e-05 3 -6.6483135e-08 2.7661181e-11 -8.4024151e+04 1.1931932e+01 4 CH3OCH2OCOO C 3H 5O 4 G 298.150 2500.000 1000.000 01 9.3988428e+00 2.8684468e-02 -1.6313329e-05 4.5381196e-09 -5.0024873e-13 2 -6.6027699e+04 -1.5965073e+01 2.4473414e+00 4.2867753e-02 -1.4096703e-05 3 -1.5829942e-08 1.0440403e-11 -6.4002618e+04 2.0815833e+01 4 CH3OCOOCHO C 3H 4O 4 G 298.150 2500.000 1000.000 01 1.3206437e+01 2.1487951e-02 -1.2844455e-05 3.7011343e-09 -4.1840242e-13 2 -9.0360352e+04 -4.0276722e+01 -3.5788943e+00 8.1938327e-02 -9.3349405e-05 3 4.9702855e-08 -9.5716536e-12 -8.6634808e+04 4.2427712e+01 4 CH3OCOOCH2O C 3H 5O 4 G 298.150 2500.000 1000.000 01 8.3335902e+00 3.3778241e-02 -2.0652638e-05 6.0133168e-09 -6.8264272e-13 2 -6.8323588e+04 -1.2610506e+01 -7.0339849e-01 6.0746599e-02 -4.7308294e-05 3 1.3731699e-08 3.2498386e-13 -6.6016423e+04 3.3348754e+01 4 CH3OCOOCH2 C 3H 5O 3 G 298.150 2500.000 1000.000 01 9.1198863e+00 2.8380022e-02 -1.7501559e-05 5.1465924e-09 -5.8964629e-13 2 -4.9210821e+04 -1.8250148e+01 2.0030581e+00 4.5289901e-02 -2.4661381e-05 3 -3.7424762e-09 5.6718049e-12 -4.7192098e+04 1.8978136e+01 4 CHOOCOCO C 3H 3O 4 G 298.150 2500.000 1000.000 01 7.9511510e+00 2.9227190e-02 -1.9270624e-05 5.8919744e-09 -6.9166591e-13 2 -6.2063535e+04 -9.5525780e+00 5.4661412e+00 2.2948248e-02 1.5891085e-05 3 -3.6785311e-08 1.5591849e-11 -6.0746702e+04 6.4657527e+00 4 CH3OCOOCO C 3H 3O 4 G 298.150 2500.000 1000.000 01 1.1226967e+01 2.1666844e-02 -1.3622914e-05 4.0627012e-09 -4.7037486e-13 2 -6.6169049e+04 -2.7142494e+01 2.9986379e+00 4.2734531e-02 -2.6216615e-05 3 -1.9980757e-09 5.3533146e-12 -6.3925982e+04 1.5489632e+01 4 CH3OCH2OCH2OCOO C 4H 7O 5 G 298.150 2500.000 1000.000 01 1.7557895e+01 3.0496979e-02 -1.6400220e-05 4.3411655e-09 -4.5872336e-13 2 -8.7434938e+04 -5.8140884e+01 -1.1138843e+00 1.0728686e-01 -1.3633908e-04 3 8.8226642e-08 -2.2521913e-11 -8.3737081e+04 3.1571725e+01 4 CH3OCOOCH2OCHO C 4H 6O 5 G 298.150 2500.000 1000.000 01 1.1636337e+01 4.2931894e-02 -2.7218625e-05 8.1179096e-09 -9.3720101e-13 2 -1.1368176e+05 -2.8878399e+01 1.9348908e+00 6.0332232e-02 -1.8256563e-05 3 -2.4976109e-08 1.5514357e-11 -1.1068423e+05 2.3172518e+01 4 CH3OCH2OCOOCH2O C 4H 7O 5 G 298.150 2500.000 1000.000 01 1.1856990e+01 4.2688258e-02 -2.5495362e-05 7.3224700e-09 -8.2457726e-13 2 -8.8775466e+04 -2.6833212e+01 1.0750058e+00 7.1676020e-02 -4.6979876e-05 3 5.2809644e-09 4.5015394e-12 -8.5880384e+04 2.8748612e+01 4 CH3OCH2OCOOCHO C 4H 6O 5 G 298.150 2500.000 1000.000 01 1.6495256e+01 3.1534688e-02 -1.8816741e-05 5.4435176e-09 -6.1911583e-13 2 -1.1086123e+05 -5.3733294e+01 -2.6197413e-01 7.8814137e-02 -5.6920691e-05 3 5.1299034e-09 7.3015195e-12 -1.0654780e+05 3.1916978e+01 4 CH3OCH2OCOOCH2 C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.3391323e+01 3.6005251e-02 -2.1415987e-05 6.1474748e-09 -6.9288126e-13 2 -6.9930578e+04 -3.6744631e+01 1.3668735e+00 7.0494705e-02 -5.1526628e-05 3 9.8144794e-09 3.2960044e-12 -6.6828212e+04 2.4662612e+01 4 CH3OCOOCHOCH3 C 4H 7O 4 G 298.150 2500.000 1000.000 01 1.4377360e+01 3.2908900e-02 -1.8891263e-05 5.2870874e-09 -5.8486521e-13 2 -7.0589760e+04 -4.2241500e+01 3.3331303e-01 8.6341784e-02 -9.7184546e-05 3 5.7401567e-08 -1.3804781e-11 -6.7548837e+04 2.6418058e+01 4 CH3OCOOCH2OCO C 4H 5O 5 G 298.150 2500.000 1000.000 01 1.2577329e+01 3.7052341e-02 -2.3634800e-05 7.0948062e-09 -8.2386961e-13 2 -9.0243359e+04 -3.1706179e+01 2.9839780e+00 6.0494450e-02 -3.6680563e-05 3 1.4297901e-10 5.3213509e-12 -8.7513210e+04 1.8423460e+01 4 CH3OCH2OCOOCO C 4H 5O 5 G 298.150 2500.000 1000.000 01 1.5979480e+01 2.8261631e-02 -1.6875223e-05 4.8814748e-09 -5.5494288e-13 2 -8.6965972e+04 -4.8093799e+01 2.7020993e+00 6.5849095e-02 -4.8110399e-05 3 6.4030765e-09 4.8634720e-12 -8.3534403e+04 1.9790371e+01 4 CH3OCH2OCH2OOH C 3H 8O 4 G 298.150 2500.000 1000.000 01 -4.2585309e-01 7.4040965e-02 -5.1180272e-05 1.5858867e-08 -1.8571993e-12 2 -6.0086092e+04 2.4258636e+01 -1.0612561e+00 6.0737216e-02 -4.0153291e-06 3 -3.7671078e-08 1.8461924e-11 -5.9201303e+04 3.1131449e+01 4 CH3OCHOOHOCH3 C 3H 8O 4 G 298.150 2500.000 1000.000 01 1.3963711e+01 3.0527804e-02 -1.6200151e-05 4.2517064e-09 -4.4667912e-13 2 -6.2545516e+04 -4.0248655e+01 4.5048645e+00 6.7763129e-02 -7.2381522e-05 3 4.2562725e-08 -1.0357188e-11 -6.0572758e+04 5.6531439e+00 4 CH3OCH2OCH2O2 C 3H 7O 4 G 298.150 2500.000 1000.000 01 1.0443355e+01 3.2263807e-02 -1.7277614e-05 4.5536888e-09 -4.7900393e-13 2 -4.1446394e+04 -2.0247874e+01 3.8135157e+00 6.2711837e-02 -7.2313995e-05 3 5.0138700e-08 -1.4867879e-11 -4.0213520e+04 1.1022239e+01 4 CH3OCHO2OCH3 C 3H 7O 4 G 298.150 2500.000 1000.000 01 1.0332179e+01 3.2138595e-02 -1.7178621e-05 4.5330962e-09 -4.7813304e-13 2 -4.3447976e+04 -1.9196769e+01 5.4237525e+00 4.5656861e-02 -2.6779887e-05 3 2.1776546e-09 2.8799334e-12 -4.2180884e+04 5.9368826e+00 4 CH3OCHOCH2OOH C 3H 7O 4 G 298.150 2500.000 1000.000 01 1.5699547e+01 3.1847267e-02 -2.0585621e-05 6.2887501e-09 -7.4201791e-13 2 -3.9781998e+04 -5.4874565e+01 -5.4344203e+00 1.0520587e-01 -1.1473351e-04 3 5.7810816e-08 -1.0337611e-11 -3.4905718e+04 5.0052445e+01 4 CH2OCH2OCH2OOH C 3H 7O 4 G 298.150 2500.000 1000.000 01 1.5444777e+01 4.1359363e-02 -3.0979693e-05 1.0393688e-08 -1.3071028e-12 2 -4.1393849e+04 -5.9398598e+01 3.4965079e+00 4.2179257e-02 3.3375744e-05 3 -7.5117348e-08 3.0925314e-11 -3.6375214e+04 1.0585358e+01 4 CH3OCHOOHOCH2 C 3H 7O 4 G 298.150 2500.000 1000.000 01 1.5587925e+01 2.4440709e-02 -1.2581268e-05 3.2032313e-09 -3.2709276e-13 2 -3.9375877e+04 -4.5949684E+01 1.7387583e+00 8.9511404e-02 -1.2941316e-04 3 9.7611224e-08 -2.9147753e-11 -3.6955934e+04 1.8798110E+01 4 C3H6O3_13 C 3H 6O 3 G 298.150 2500.000 1000.000 01 8.1413930e+00 2.9811561e-02 -1.6272773e-05 4.3969633e-09 -4.7485261e-13 2 -5.5240097e+04 -1.7241264e+01 -1.8253666e+00 4.8998292e-02 -7.1813896e-06 3 -3.3410263e-08 1.9069294e-11 -5.2353945e+04 3.5588945e+01 4 C3H6O3_15 C 3H 6O 3 G 298.150 2500.000 1000.000 01 2.3472878e+00 3.9466929e-02 -2.2066318e-05 6.0445988e-09 -6.5740243e-13 2 -5.7423703e+04 1.1514476e+01 -1.3874546e+00 3.9729274e-02 3.2022121e-06 3 -3.1622557e-08 1.5236691e-11 -5.6004773e+04 3.2997701e+01 4 CH3OCHO2OCH2OOH C 3H 7O 6 G 298.150 2500.000 1000.000 01 2.2925917e+01 3.3516415e-02 -2.3791190e-05 7.7541559e-09 -9.5827254e-13 2 -6.2941249e+04 -9.2984632E+01 -8.5655092e+00 1.3666879e-01 -1.4612614e-04 3 6.6836731e-08 -9.3674206e-12 -5.5335857e+04 6.4971632E+01 4 CH2O2OCH2OCH2OOH C 3H 7O 6 G 298.150 2500.000 1000.000 01 1.9862264e+01 3.6878032e-02 -2.5298098e-05 8.0710299e-09 -9.8402441e-13 2 -6.0189814e+04 -7.5362510e+01 2.3732195e+00 6.2755172e-02 6.7946789e-06 3 -6.6857821e-08 3.3489469e-11 -5.4498751e+04 1.9880488e+01 4 CH3OCHOOHOCH2O2 C 3H 7O 6 G 298.150 2500.000 1000.000 01 1.5352982e+01 4.6704711e-02 -3.2320932e-05 1.0248356e-08 -1.2365351e-12 2 -6.0322882e+04 -5.1888359e+01 3.1038507e+00 7.8960381e-02 -6.2362197e-05 3 2.1801323e-08 -2.8067858e-12 -5.6761452e+04 1.2032553e+01 4 CH3OCHOOHOCHO C 3H 6O 5 G 298.150 2500.000 1000.000 01 2.1810160e+01 2.0002147e-02 -1.1883957e-05 3.4430901e-09 -3.9300942e-13 2 -8.4655112e+04 -8.5189754E+01 -1.1363833e+01 1.5501928e-01 -2.2203665e-04 3 1.5099832e-07 -3.9645771e-11 -7.7976825e+04 7.4653869E+01 4 CH2OOHOCH2OCHO C 3H 6O 5 G 298.150 2500.000 1000.000 01 2.9138009e+01 8.0598396e-03 -3.5076077e-06 7.3617475e-10 -6.1486743e-14 2 -8.7223226e+04 -1.2941543e+02 -2.6184336e+01 2.3543240e-01 -3.5396328e-04 3 2.3977772e-07 -6.0658687e-11 -7.6409407e+04 1.3605863e+02 4 CH3OCOOCH2OOH C 3H 6O 5 G 298.150 2500.000 1000.000 01 2.1451424e+01 2.1640650e-02 -1.3461192e-05 4.0397144e-09 -4.7351872e-13 2 -9.0266293e+04 -8.5207051e+01 -1.1594853e+01 1.5175255e-01 -2.1124541e-04 3 1.4110143e-07 -3.6838680e-11 -8.3340012e+04 7.5251604e+01 4 CH3OCHOOCH3 C 3H 7O 3 G 298.150 2500.000 1000.000 01 6.3675864e+00 3.4007528e-02 -1.8202610e-05 4.8021612e-09 -5.0592620e-13 2 -3.9730305e+04 -3.8707423e-02 6.3145468e+00 2.4918092e-02 1.2796340e-05 3 -3.0623190e-08 1.3084712e-11 -3.9327182e+04 2.3275636e+00 4 DMM2AOOH C 4H 10O 5 G 298.150 2500.000 1000.000 01 4.1863984e+00 8.5835106e-02 -5.9801078e-05 1.8727790e-08 -2.2178416e-12 2 -8.2661046e+04 -8.7052510e-01 -8.0350046e+00 1.2493003e-01 -1.0256221e-04 3 3.3866461e-08 -1.4581618e-12 -7.9669273e+04 6.0599180e+01 4 DMM2BOOH C 4H 10O 5 G 298.150 2500.000 1000.000 01 1.9777277e+01 4.9320373e-02 -3.2445342e-05 9.9750106e-09 -1.1804552e-12 2 -8.7920360e+04 -7.9851540E+01 2.9771699e-01 7.1869442e-02 2.6679823e-05 3 -1.0200168e-07 4.8658934e-11 -8.1396717e+04 2.7460493E+01 4 DMM2AO2 C 4H 9O 5 G 298.150 2500.000 1000.000 01 1.8724291e+01 3.3181557e-02 -1.6593958e-05 4.0945700e-09 -4.0497276e-13 2 -6.4250756e+04 -6.1846634e+01 -9.5914926e+00 1.8163416e-01 -3.0714700e-04 3 2.5549997e-07 -8.1473906e-11 -5.9947899e+04 6.7041733e+01 4 DMM2BO2 C 4H 9O 5 G 298.150 2500.000 1000.000 01 1.6130788e+01 3.9338517e-02 -2.1528205e-05 5.7969311e-09 -6.2200786e-13 2 -6.5225831e+04 -4.6923097E+01 5.7165949e+00 7.3087752e-02 -5.9282208e-05 3 2.0897041e-08 -1.2932470e-12 -6.2742174e+04 5.2770758E+00 4 DMM2_OOH1_3 C 4H 9O 5 G 298.150 2500.000 1000.000 01 1.3183277e+00 8.9031375e-02 -6.3331885e-05 2.0049554e-08 -2.3869817e-12 2 -5.8125237e+04 1.6765465e+01 -8.0867884e+00 1.5228816e-01 -2.1101212e-04 3 1.6455864e-07 -5.3162768e-11 -5.7093364e+04 5.6841602e+01 4 DMM2_OOH1_5 C 4H 9O 5 G 298.150 2500.000 1000.000 01 8.2662224e+00 7.5457831e-02 -5.4414232e-05 1.7540180e-08 -2.1269133e-12 2 -6.0183168e+04 -2.0293171e+01 -6.4786447e+00 1.3091874e-01 -1.3856281e-04 3 7.7342261e-08 -1.8538181e-11 -5.6786698e+04 5.2341920e+01 4 DMM2_OOH3_1 C 4H 9O 5 G 298.150 2500.000 1000.000 01 2.3432582e+01 3.7993377e-02 -2.4647982e-05 7.5085008e-09 -8.8309190e-13 2 -6.4906682e+04 -9.6571124E+01 -1.8271748e+00 9.5890900e-02 -3.7811213e-05 3 -4.2247624e-08 2.9458011e-11 -5.7836576e+04 3.5599303E+01 4 DMM2_OOH3_5 C 4H 9O 5 G 298.150 2500.000 1000.000 01 2.5723573e+01 2.6399458e-02 -1.4618146e-05 4.0567846e-09 -4.5163797e-13 2 -6.3323356e+04 -1.0237789E+02 3.6618475e+00 9.1786170e-02 -7.5054283e-05 3 1.5277800e-08 5.4640204e-12 -5.7797701e+04 9.6303834E+00 4 DMM2_OOH3_7 C 4H 9O 5 G 298.150 2500.000 1000.000 01 2.3777770e+01 3.8412369e-02 -2.5875009e-05 8.1428094e-09 -9.8228131e-13 2 -6.4932935e+04 -9.8310398E+01 -6.8352809e+00 1.3948474e-01 -1.4872698e-04 3 7.1500586e-08 -1.1963545e-11 -5.7548035e+04 5.5135653E+01 4 C4H8O4_13 C 4H 8O 4 G 298.150 2500.000 1000.000 01 1.2508133e+01 3.7881271e-02 -2.0610039e-05 5.5325434e-09 -5.9278960e-13 2 -7.5978416e+04 -3.7237320e+01 -9.0637783e-01 8.6425626e-02 -8.6505708e-05 3 4.4817985e-08 -9.1132932e-12 -7.2987942e+04 2.8864883e+01 4 C4H8O4_15 C 4H 8O 4 G 298.150 2500.000 1000.000 01 7.6787061e+00 4.5154894e-02 -2.4621940e-05 6.6089336e-09 -7.0713457e-13 2 -8.4334879e+04 -1.3967155e+01 -5.4597614e+00 9.1831114e-02 -8.5468510e-05 3 4.0040070e-08 -6.8207752e-12 -8.1387175e+04 5.0920767e+01 4 C4H8O4_35 C 4H 8O 4 G 298.150 2500.000 1000.000 01 1.4056904e+01 3.4903345e-02 -1.8519315e-05 4.8758336e-09 -5.1480025e-13 2 -8.2500432e+04 -4.6293688e+01 -6.1604683e+00 1.0217370e-01 -9.3527228e-05 3 3.2149337e-08 2.1617536e-13 -7.7879935e+04 5.4320312e+01 4 DMM2_OOH1_OO3 C 4H 9O 7 G 298.150 2500.000 1000.000 01 6.4752689e+00 9.1553467e-02 -6.6239235e-05 2.1337370e-08 -2.5848439e-12 2 -8.0923680e+04 -8.1140069E+00 4.3971984e+00 5.9795557e-02 3.6806841e-05 3 -8.3526454e-08 3.3015820e-11 -7.8218436e+04 1.2529423E+01 4 DMM2_OOH1_OO5 C 4H 9O 7 G 298.150 2500.000 1000.000 01 1.9797238e+01 5.9766689e-02 -4.1280916e-05 1.2992736e-08 -1.5567429e-12 2 -8.3301268e+04 -7.6471009E+01 2.5934530e+00 8.0285435e-02 2.3733122e-06 3 -7.0153114e-08 3.4621962e-11 -7.7356712e+04 1.8692110E+01 4 DMM2_OOH3_OO1 C 4H 9O 7 G 298.150 2500.000 1000.000 01 2.1579529e+01 5.2080843e-02 -3.4262041e-05 1.0444836e-08 -1.2233880e-12 2 -8.2949121e+04 -8.3806676E+01 -4.7918631e+00 1.3507974e-01 -1.2513124e-04 3 4.6740942e-08 -3.2734240e-12 -7.6450898e+04 4.9208372E+01 4 DMM2_OOH3_OO5 C 4H 9O 7 G 298.150 2500.000 1000.000 01 3.2836005e+01 3.0611100e-02 -2.0508048e-05 6.5583236e-09 -8.0826803e-13 2 -8.7094660e+04 -1.4242023E+02 2.4125491e-01 1.0110189e-01 -3.1708144e-05 3 -5.5614128e-08 3.4688903e-11 -7.7567567e+04 2.9694609E+01 4 DMM2_OOH3_OO7 C 4H 9O 7 G 298.150 2500.000 1000.000 01 2.9003905e+01 3.9382855e-02 -2.6881509e-05 8.5708687e-09 -1.0465509e-12 2 -8.4873771e+04 -1.2424494E+02 -1.1335155e+00 1.0873707e-01 -5.0235283e-05 3 -3.5724666e-08 2.7409561e-11 -7.6245430e+04 3.3909122E+01 4 DMM2_KET13 C 4H 8O 6 G 298.150 2500.000 1000.000 01 2.4864377e+01 3.6684911e-02 -2.4299364e-05 7.5144081e-09 -8.9302697e-13 2 -1.0801096e+05 -1.0334691E+02 -8.3336415e+00 1.4197246e-01 -1.3785900e-04 3 4.9130407e-08 -1.0106903e-12 -9.9983455e+04 6.3624766E+01 4 DMM2_KET15 C 4H 8O 6 G 298.150 2500.000 1000.000 01 2.0777195e+01 4.7644408e-02 -3.3018473e-05 1.0454244e-08 -1.2593908e-12 2 -1.0884140e+05 -8.3954973E+01 -5.0753748e+00 1.1015731e-01 -6.1058088e-05 3 -2.0831216e-08 2.1435440e-11 -1.0161561e+05 5.0887721E+01 4 DMM2_KET31 C 4H 8O 6 G 298.150 2500.000 1000.000 01 1.2050961e+01 7.6563821e-02 -5.8985352e-05 1.9882240e-08 -2.4910970e-12 2 -1.1014180e+05 -4.5751315e+01 -3.3261732e+00 8.2479592e-02 1.8602417e-05 3 -9.5951299e-08 4.5217913e-11 -1.0416720e+05 4.2442431e+01 4 DMM2_KET35 C 4H 8O 6 G 298.150 2500.000 1000.000 01 1.6029672e+01 5.0218243e-02 -3.2766870e-05 9.9666543e-09 -1.1657053e-12 2 -1.1000014e+05 -5.1962592E+01 -5.1427921e+00 1.4286185e-01 -1.9339152e-04 3 1.3826518e-07 -4.0365861e-11 -1.0584214e+05 4.8993687E+01 4 DMM2_KET37 C 4H 8O 6 G 298.150 2500.000 1000.000 01 2.2590364e+01 3.7258379e-02 -2.3520449e-05 7.0560181e-09 -8.2214215e-13 2 -1.1153769e+05 -8.9359987e+01 -1.0565848e+00 1.0331286e-01 -7.5531684e-05 3 5.1174959e-09 1.0752436e-11 -1.0541072e+05 3.1689427e+01 4 DMM2BO C 4H 9O 4 G 298.150 2500.000 1000.000 01 1.7640598e+01 3.2328842e-02 -1.6708903e-05 4.2841827e-09 -4.4125402e-13 2 -6.4535361e+04 -5.9870883E+01 -8.2651702e+00 1.3254190e-01 -1.5896538e-04 3 9.0511801e-08 -1.8679561e-11 -5.9226361e+04 6.5809495E+01 4 DMM3AOOH C 5H 12O 6 G 298.150 2500.000 1000.000 01 1.5686826e+01 8.0368384e-02 -5.5740614e-05 1.7646493e-08 -2.1220404e-12 2 -1.0626112e+05 -5.9595983e+01 -7.8876585e+00 1.5033449e-01 -1.2776130e-04 3 4.3816140e-08 -2.6866612e-12 -1.0009134e+05 6.0711153e+01 4 DMM3BOOH C 5H 12O 6 G 300.000 5000.000 1388.000 01 3.11663311E+01 3.48635358E-02-1.56173935E-05 2.96791798E-09-1.94932570E-13 2 -1.11168907E+05-1.32600810E+02-1.57387426E+00 1.30877218E-01-1.22666705E-04 3 5.64031850E-08-1.02122530E-11-1.02055675E+05 3.58110601E+01 4 DMM3COOH C 5H 12O 6 G 300.000 5000.000 1043.000 01 2.85899255E+01 3.55489531E-02-1.08830150E-05 9.92822575E-10 3.41359343E-15 2 -1.09074584E+05-1.17809794E+02-8.88032147E+00 1.80161246E-01-2.16343465E-04 3 1.32395768E-07-3.29047474E-11-1.01696673E+05 6.35656467E+01 4 DMM3AO2 C 5H 11O 6 G 298.150 2500.000 1000.000 01 2.2122366e+01 4.2170463e-02 -2.1252202e-05 5.2700851e-09 -5.2288770e-13 2 -8.5348908e+04 -7.5522682e+01 -4.9882829e+00 1.9472034e-01 -3.3589551e-04 3 2.8869359e-07 -9.4855431e-11 -8.1621595e+04 4.5633214e+01 4 DMM3BO2 C 5H 11O 6 G 298.150 2500.000 1000.000 01 2.4473306e+01 4.5892739e-02 -2.7164652e-05 7.8546091e-09 -8.9585300e-13 2 -8.9522562e+04 -9.4552796E+01 2.1309925e+00 8.9447827e-02 -1.2941324e-05 3 -6.5648336e-08 3.7244195e-11 -8.2950607e+04 2.4079063E+01 4 DMM3CO2 C 5H 11O 6 G 298.150 2500.000 1000.000 01 2.6690898e+01 3.4523091e-02 -1.6191094e-05 3.7257516e-09 -3.4214153e-13 2 -8.8480368e+04 -1.0116891E+02 -1.9776862e+01 2.7683884e-01 -4.8580735e-04 3 4.0535990e-07 -1.2831144e-10 -8.1446570e+04 1.1042545E+02 4 DMM3_OOH1_3 C 5H 11O 6 G 300.000 5000.000 1409.000 01 4.42325895E+01 1.83751017E-02-6.71702037E-06 1.09012771E-09-6.52305170E-14 2 -9.48043698E+04-2.17337810E+02-1.12464080E+01 1.63377693E-01-1.50829071E-04 3 6.55168985E-08-1.09612878E-11-7.75769446E+04 7.43264252E+01 4 DMM3_OOH1_5 C 5H 11O 6 G 298.150 2500.000 1000.000 01 2.0054858e+01 6.4975340e-02 -4.3303684e-05 1.3266024e-08 -1.5541548e-12 2 -8.4535873e+04 -8.0053492e+01 -8.0056008e+00 1.6288639e-01 -1.6876493e-04 3 8.0811962e-08 -1.3480911e-11 -7.8111050e+04 5.9065324e+01 4 DMM3_OOH3_1 C 5H 11O 6 0G 300.000 5000.000 1415.000 01 4.54342258E+01 5.59626350E-03 3.59876829E-06-1.75454259E-09 1.82565626E-13 2 -9.32841768E+04-2.12329962E+02-5.56152180E+00 1.49818202E-01-1.45064051E-04 3 6.55020269E-08-1.12841022E-11-7.95101043E+04 5.03687250E+01 4 DMM3_OOH3_5 C 5H 11O 6 G 298.150 2500.000 1000.000 01 2.4849602e+01 5.6588735e-02 -3.8463450e-05 1.2083490e-08 -1.4506133e-12 2 -8.7168936e+04 -1.0452389E+02 -4.2450226e+00 1.4242685e-01 -1.2546997e-04 3 4.3007198e-08 -2.1393463e-12 -7.9583632e+04 4.3983059E+01 4 DMM3_OOH3_7 C 5H 11O 6 G 298.150 2500.000 1000.000 01 1.9619447e+01 6.2725616e-02 -4.0459274e-05 1.2102648e-08 -1.3927874e-12 2 -8.4611307e+04 -7.3082695E+01 -8.8162471e+00 1.8936009e-01 -2.6282187e-04 3 1.9149177e-07 -5.6694463e-11 -7.9158557e+04 6.1919973E+01 4 DMM3_OOH5_1 C 5H 11O 6 0G 300.000 5000.000 1019.000 01 2.78442891E+01 3.31898274E-02-8.20776448E-06 5.78785659E-11 9.47778345E-14 2 -8.55240733E+04-1.11703629E+02-1.32277820E+01 2.00581806E-01-2.54854062E-04 3 1.61785702E-07-4.11927381E-11-7.81080960E+04 8.43548847E+01 4 DMM3_OOH5_3 C 5H 11O 6 G 298.150 2500.000 1000.000 01 1.9161396e+01 6.2762270e-02 -4.1886171e-05 1.3072347e-08 -1.5660496e-12 2 -8.4306071e+04 -6.7171217E+01 8.9569615e+00 6.8440809e-02 -9.0157672e-07 3 -4.7075932e-08 2.2088046e-11 -8.0295408e+04 -8.7165181E+00 4 C5H10O5_13 C 5H 10O 5 G 298.150 2500.000 1000.000 01 1.8004334e+01 4.3322111e-02 -2.2906733e-05 5.9841998e-09 -6.2566017e-13 2 -9.8032188e+04 -6.2761540e+01 -1.0196733e+01 1.7412209e-01 -2.5597653e-04 3 1.9358321e-07 -5.7802345e-11 -9.3005504e+04 6.9540297e+01 4 C5H10O5_15 C 5H 10O 5 G 298.150 2500.000 1000.000 01 1.1582832e+01 5.4030983e-02 -2.9589145e-05 7.9705064e-09 -8.5534731e-13 2 -1.0525048e+05 -3.1324319e+01 -5.0388099e+00 1.0949893e-01 -9.3709142e-05 3 3.4884682e-08 -2.4695262e-12 -1.0139490e+05 5.1516140e+01 4 C5H10O5_35 C 5H 10O 5 G 298.150 2500.000 1000.000 01 2.6727529e+01 3.1567889e-02 -1.6649725e-05 4.4681702e-09 -4.8738454e-13 2 -1.0722788e+05 -1.1519967e+02 -4.8866149e+00 1.0512316e-01 -3.5348745e-05 3 -5.6160436e-08 3.6980263e-11 -9.8494298e+04 4.9817688e+01 4 C5H10O5_37 C 5H 10O 5 G 298.150 2500.000 1000.000 01 1.6300034e+01 4.7210699e-02 -2.5566601e-05 6.8611604e-09 -7.3682586e-13 2 -1.1013806e+05 -5.7371567E+01 -5.9332325e+00 1.1041742e-01 -7.4180750e-05 3 8.9219707e-10 1.2931358e-11 -1.0454449e+05 5.5881027E+01 4 DMM3_OOH1_OO3 C 5H 11O 8 G 298.150 2500.000 1000.000 01 2.6498335e+01 7.6042164e-02 -5.7106312e-05 1.9049434e-08 -2.3787682e-12 2 -1.0873900e+05 -1.1907634E+02 5.8785955e+00 5.6771072e-02 1.3105102e-04 3 -2.2320831e-07 9.1625756e-11 -9.9437728e+04 5.8018957E+00 4 DMM3_OOH1_OO5 C 5H 11O 8 G 298.150 2500.000 1000.000 01 1.5664188e+01 8.8371718e-02 -6.0486598e-05 1.8697023e-08 -2.1953292e-12 2 -1.0432702e+05 -5.5205305E+01 -4.1233193e+00 1.4591373e-01 -1.1865595e-04 3 3.9947820e-08 -3.0630715e-12 -9.9059128e+04 4.6156893E+01 4 DMM3_OOH3_OO1 C 5H 11O 8 G 298.150 2500.000 1000.000 01 2.8461601e+01 5.4760074e-02 -3.4099891e-05 9.9930383e-09 -1.1382730e-12 2 -1.0608962e+05 -1.1776458E+02 4.1393909e-01 1.3473827e-01 -1.0230581e-04 3 1.6168458e-08 8.9869499e-12 -9.8864118e+04 2.5515400E+01 4 DMM3_OOH3_OO5 C 5H 11O 8 G 298.150 2500.000 1000.000 01 1.3988307e+01 9.4310680e-02 -6.7482323e-05 2.1700190e-08 -2.6325162e-12 2 -1.0426262e+05 -4.4569320E+01 3.2047056e+00 1.2631886e-01 -1.1933429e-04 3 7.2709205e-08 -2.3165685e-11 -1.0084371e+05 1.1970511E+01 4 DMM3_OOH3_OO7 C 5H 11O 8 G 298.150 2500.000 1000.000 01 2.9306780e+01 5.3550747e-02 -3.4378359e-05 1.0382447e-08 -1.2118498e-12 2 -1.0785420e+05 -1.2001367E+02 -2.3060173e+00 1.5348388e-01 -1.4479450e-04 3 5.5850978e-08 -4.5833479e-12 -1.0009484e+05 3.9320113E+01 4 DMM3_OOH5_OO1 C 5H 11O 8 G 300.000 5000.000 1103.000 01 4.12037578E+01 1.78432364E-02-5.11268628E-07-1.31322554E-09 1.74551800E-13 2 -1.08479467E+05-1.80730617E+02-7.72149977E+00 1.89745469E-01-2.32161938E-04 3 1.43807475E-07-3.60336855E-11-9.73419350E+04 6.18202455E+01 4 DMM3_OOH5_OO3 C 5H 11O 8 G 300.000 5000.000 1547.000 01 -1.02312369E+01 8.01466002E-02-2.01563644E-05-2.50288570E-11 2.62843649E-13 2 -8.05855040E+04 1.23706222E+02-2.50084669E+01 2.66516370E-01-3.27299452E-04 3 1.78264024E-07-3.44048521E-11-9.55430271E+04 1.41059229E+02 4 DMM3_KET13 C 5H 10O 7 G 298.150 2500.000 1000.000 01 1.3248718e+01 8.9343313e-02 -6.4481659e-05 2.0713403e-08 -2.5028985e-12 2 -1.2666689e+05 -4.7310711E+01 -3.9622059e+00 1.1929617e-01 -4.8029964e-05 3 -3.6732810e-08 2.5761084e-11 -1.2120647e+05 4.5480202E+01 4 DMM3_KET15 C 5H 10O 7 G 298.150 2500.000 1000.000 01 2.4796953e+01 5.6474048e-02 -3.7468803e-05 1.1483376e-08 -1.3495819e-12 2 -1.2952473e+05 -1.0268355E+02 9.5274827e-03 1.0948031e-01 -3.7921022e-05 3 -5.1410988e-08 3.3843434e-11 -1.2240400e+05 2.7925780E+01 4 DMM3_KET31 C 5H 10O 7 G 298.150 2500.000 1000.000 01 -9.4113486e+00 1.4801347e-01 -1.1324621e-04 3.7750628e-08 -4.6767647e-12 2 -1.2707299e+05 6.5919795e+01 1.0585966e+01 2.6665119e-02 1.2187631e-04 3 -1.5135370e-07 5.0545351e-11 -1.2853679e+05 -1.9200127e+01 4 DMM3_KET35 C 5H 10O 7 G 298.150 2500.000 1000.000 01 2.7335763e+01 5.0811514e-02 -3.3587285e-05 1.0325317e-08 -1.2192514e-12 2 -1.3519561e+05 -1.1583013E+02 -1.4116019e+01 1.9166882e-01 -2.0664093e-04 3 9.7109079e-08 -1.4333133e-11 -1.2556044e+05 9.0525847E+01 4 DMM3_KET37 C 5H 10O 7 G 298.150 2500.000 1000.000 01 2.4129873e+01 5.5622256e-02 -3.6316633e-05 1.1028444e-08 -1.2883358e-12 2 -1.3620422e+05 -9.7857478E+01 -8.9646066e+00 1.6637990e-01 -1.6901103e-04 3 7.4236503e-08 -9.4460868e-12 -1.2842696e+05 6.7308293E+01 4 DMM3_KET51 C 5H 10O 7 G 298.150 2500.000 1000.000 01 7.1748024e+00 1.0327175e-01 -7.4872067e-05 2.4050273e-08 -2.9010741e-12 2 -1.3001768e+05 -1.8275194e+01 5.9764701e+00 5.5440209e-02 7.7346485e-05 3 -1.3538868e-07 5.3329751e-11 -1.2702841e+05 8.1281059e-01 4 DMM3_KET53 C 5H 10O 7 G 298.150 2500.000 1000.000 01 2.6803666e+01 4.2895655e-02 -2.5345392e-05 7.2602702e-09 -8.1845507e-13 2 -1.3241614e+05 -1.0454594E+02 -5.0338446e+00 1.6390080e-01 -2.0123543e-04 3 1.2260280e-07 -2.9451425e-11 -1.2555989e+05 5.1029265E+01 4 COCOCOCOCOj C 5H 11O 5 G 300.000 5000.000 1013.000 01 2.18633567E+01 3.52664640E-02-8.28054551E-06-1.31329370E-10 1.21546598E-13 2 -8.53240718E+04-8.09110117E+01-1.08671411E+01 1.76254589E-01-2.18305165E-04 3 1.36216877E-07-3.43591254E-11-8.02709776E+04 7.23775803E+01 4 DMM3BO C 5H 11O 5 G 300.000 5000.000 888.000 01 2.42174470E+01 3.47986596E-02-1.47661294E-05 2.64067198E-09-1.62569979E-13 2 -8.72506877E+04-9.15834501E+01-8.06729739E-01 1.21716179E-01-1.30954439E-04 3 7.45718786E-08-1.77029213E-11-8.14236831E+04 3.28692803E+01 4 DMM3CO C 5H 11O 5 G 300.000 5000.000 1000.000 01 5.88101567E+00 6.35237339E-02-2.43399101E-05 3.31819745E-09-1.25999290E-13 2 -7.97159790E+04 9.95682567E+00-7.24658562E+00 1.59129363E-01-1.91890463E-04 3 1.17615084E-07-2.93451342E-11-8.12714026E+04 5.80145518E+01 4 ! END