THERMO 300.000 1000.000 3000.000 AR AR 1 298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 HE HE1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 N2 N 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 H H 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 O O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 OH H 1 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 H2 H 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 O2 O 2 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 HO2 H 1 O 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 H2O2 H 2 O 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CO C 1 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 CO2 C 1 O 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 HCO C 1 H 1 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 OH* H 1 O 1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 H2O H 2 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 ! Burcat / Goos 2016 CH2O C 1 H 2 O 1 0300.00 3000.00 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 4 CH C 1 H 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.52093690E+00 1.76536390E-03-4.61476600E-07 5.92896750E-11-3.34745010E-15 2 7.09467690E+04 7.40518290E+00 3.48975830E+00 3.24321600E-04-1.68997510E-06 3 3.16284200E-09-1.40618030E-12 7.06126460E+04 2.08428410E+00 4 C C 1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.61355965E+00-2.09502599E-04 1.13560743E-07-1.77761841E-11 9.11562299E-16 2 8.54326029E+04 4.14774484E+00 2.55429132E+00-3.19806406E-04 7.22951974E-07 3 -7.14799930E-10 2.58116218E-13 8.54667077E+04 4.53080427E+00 4 CH2-3 C 1 H 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 CH2-1 C 1 H 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H2 C 2 H 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CH3 C 1 H 3 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4 CH4 C 1 H 4 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 HOCHO C 1 H 2 O 2 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2017 4.61383160E+00 6.44963640E-03-2.29082510E-06 3.67160470E-10-2.18736750E-14 2 -4.53303180E+04 8.47883830E-01 3.89836160E+00-3.55877950E-03 3.55205380E-05 3 -4.38499590E-08 1.71077690E-11-4.67785744E+04 7.34953970E+00 4 CH2OH C 1 H 3 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 OCHO C 1 H 1 O 2 0300.00 5000.00 1690.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 6.12628782E+00 3.75602932E-03-1.42010352E-06 2.36429200E-10-1.44167651E-14 2 -2.17698466E+04-8.01574694E+00 1.35213452E+00 1.50082004E-02-1.09896141E-05 3 3.73679840E-09-4.81014498E-13-2.02253647E+04 1.74373147E+01 4 CH3O C 1 H 3 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H4 C 2 H 4 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CH2CO C 2 H 2 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H6 C 2 H 6 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CH3OH C 1 H 4 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CH3O2 C 1 H 3 O 2 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 CH3O2H C 1 H 4 O 2 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H3 C 2 H 3 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H5 C 2 H 5 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H5OH C 2 H 6 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 6.56243650E+00 1.52042220E-02-5.38967950E-06 8.62250110E-10-5.12897870E-14 2 -3.15256210E+04-9.47302020E+00 4.85869570E+00-3.74017260E-03 6.95553780E-05 3 -8.86547960E-08 3.51688350E-11-2.99961320E+04 4.80185450E+00 4 C2H5O C 2 H 5 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 !!acetaldehyde | Species # 62 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) + BAC by C. F. Goldsmith !CH3CHO H 4 C 2 O 1 G 298.0 3000.0 1000.0 1 ! Goldsmith 2012 ! 1.67215938E+00 1.94264694E-02-9.92486315E-06 2.45289244E-09-2.37837800E-13 2 !-2.12797614E+04 1.67054665E+01 2.93890043E+00 9.57900047E-03 1.29601852E-05 3 !-1.88434352E-08 6.75416947E-12-2.13254369E+04 1.17108482E+01 4 CH3CHO H 4C 2O 1 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 4.76408930E+00 1.29816096E-02-5.07139617E-06 9.07053856E-10-6.09909417E-14 2 ! -2.23225917E+04 1.57809143E-02 2.98792987E+00 8.58314819E-03 1.76674381E-05 3 -2.54264918E-08 9.68246940E-12-2.13006938E+04 1.16458384E+01 4 CH3CO H 3C 2O 1 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 4.85566445E+00 1.00237794E-02-3.90635143E-06 6.97497134E-10-4.68436767E-14 2 ! -3.41462973E+03 9.63871435E-01 2.60269972E+00 1.15799785E-02 3.56102639E-06 3 ! -1.06968093E-08 4.55641553E-12-2.50739714E+03 1.38765145E+01 4 ! CH2O2H C 1 H 3 O 2 0300.00 2500.00 1000.00 1 ! RASMUSSEN et al.; Int J Chem Kinet 40: 778–807, 2008 6.98746029E+00 9.00484259E-03-3.24366912E-06 5.24324826E-10-3.13587080E-14 2 5.01257769E+03-1.02619220E+01 5.83126679E+00-3.51771199E-03 4.54550577E-05 3 -5.66903320E-08 2.21633070E-11 6.06187060E+03-5.79143222E-01 4 C2H C 2 H 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2 C 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2O C 2 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 HCCO C 2 H 1 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 H2CC C 2 H 2 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 C3H3 C 3 H 3 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 C4H2 C 4 H 2 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C3H5 C 3 H 5 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2017 6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2 1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3 -4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 4 CH2CHO H 3C 2O 1 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 5.59995012E+00 9.66077391E-03-3.73232450E-06 6.62642739E-10-4.43310855E-14 2 ! CBS-QB3-HORR -5.77741285E+02-4.42331136E+00 1.27270641E+00 1.99977909E-02-1.02351166E-05 3 -7.91690138E-10 1.88422761E-12 7.20458554E+02 1.83780649E+01 4 !CH2CHO H 3 C 2 O 1 G 298.0 3000.0 1000.0 1 ! Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 3.63026330E+00 1.41239404E-02-7.16478146E-06 1.76263004E-09-1.70391996E-13 2 ! vinoxy radical ! 4.29875072E+02 6.20577997E+00 9.86311004E-01 2.24920216E-02-1.64812936E-05 3 ! ! 5.86617239E-09-6.81551147E-13 1.07163704E+03 1.95196726E+01 4 ! C2H3OO C 2 H 3 O 2 0298.15 2000.00 1000.00 1 ! Aramco 2.0 6.04483828E+00 1.45511127E-02-7.50974622E-06 1.83488280E-09-1.66689681E-13 2 1.01699244E+04-3.71144913E+00 1.09784776E+00 2.95333237E-02-2.27744360E-05 3 7.20559155E-09-3.07929092E-13 1.13996101E+04 2.13563583E+01 4 HCCOH C 2 H 2 O 1 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C4H4 C 4 H 4 0300.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C2H2OH C 2 H 3 O 1 0300.00 5000.00 1401.00 1 ! Aramco 2.0 8.20268447E+00 5.92989165E-03-1.99194448E-06 3.05794341E-10-1.76114732E-14 2 1.24881328E+04-1.89670436E+01 6.41642616E-01 2.61903633E-02-2.30385370E-05 3 1.02804704E-08-1.81971416E-12 1.48276951E+04 2.06750999E+01 4 C2H3CHO C 3 H 4 O 1 0298.00 3000.00 1000.00 1 ! Burcat / Goos 2016 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 4 C3H4O C 3 H 4 O 1 0300.00 3000.00 1000.00 1 ! Seidel et al. 2015 cited Burcat / Goos 2016 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 4 CHCHO C 2 H 2 O 1 0298.15 2000.00 1000.00 1 ! Aramco 2.0 4.92632910E+00 9.71712147E-03-5.54855980E-06 1.53068537E-09-1.64742462E-13 2 2.89499494E+04 5.27874677E-01 2.33256751E+00 1.62952986E-02-9.72052177E-06 3 5.15124155E-10 1.03836514E-12 2.96585452E+04 1.39904923E+01 4 CHOCHO C 2 H 2 O 2 0300.00 5000.00 1386.00 1 ! Aramco 2.0 9.75438561E+00 4.97645947E-03-1.74410483E-06 2.75586994E-10-1.61969892E-14 2 -2.95832896E+04-2.61878329E+01 1.88105120E+00 2.36386368E-02-1.83443295E-05 3 6.84842963E-09-9.92733674E-13-2.69280190E+04 1.59154793E+01 4 CHOCO C 2 H 1 O 2 0300.00 5000.00 1000.00 1 ! Togbe et al. 2011; PROCI 33 (2011) 367–374 8.35919700E+00 4.49470900E-03-1.98795700E-06 3.89038900E-10-2.79353800E-14 2 -1.24067300E+04-1.67672000E+01 7.66973900E+00-1.29080300E-02 5.95280900E-05 3 -6.96004300E-08 2.65376800E-11-1.13370100E+04-8.67146000E+00 4 CH3CO2 H 3C 2O 2 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 7.03448589E+00 1.09336470E-02-4.30009208E-06 7.72934576E-10-5.21662024E-14 2 -2.56713265E+04-9.84506225E+00 2.02832890E+00 2.15253728E-02-8.23573001E-06 3 -4.07512461E-09 3.12176367E-12-2.40780597E+04 1.69286841E+01 4 CH3CO2H H 4C 2O 2 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 7.28976516E+00 1.35347169E-02-5.42915216E-06 9.87651878E-10-6.71748171E-14 2 -5.54749982E+04-1.24035830E+01 9.78174626E-01 2.71130524E-02-1.14183922E-05 3 -3.76308702E-09 3.37302174E-12-5.34669202E+04 2.13226637E+01 4 CH2CO2H C 2O 2H 3 G 298.00 3500.00 1440.00 1 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 1.01188409e+01 5.55924579e-03-8.21372093e-07-2.58901635e-11 1.26308092e-14 2 ! https://doi.org/10.1016/j.combustflame.2020.04.021 -3.32092686e+04-2.77292692e+01 4.25350652e-01 3.24856075e-02-2.88696655e-05 3 ! 1.29594309e-08-2.24176520e-12-3.04175434e+04 2.25708821e+01 4 ! !CH3CO3 H 3 C 2 O 3 G 298.0 3000.0 1000.0 1 ! CH3CO3 | Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 7.15801302E+00 1.68385555E-02-9.00373237E-06 2.31051337E-09-2.30936859E-13 2 !-2.19562215E+04-7.68488453E+00 3.66998082E+00 2.50159315E-02-1.27410138E-05 3 !-7.96811171E-10 1.92432531E-12-2.09653381E+04 1.05978123E+01 4 CH3CO3 H 3C 2O 3 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.02098385E+01 1.04684562E-02-4.16841259E-06 7.55968630E-10-5.13554792E-14 2 -2.30230450E+04-2.50412678E+01 2.63571566E+00 2.98549668E-02-1.98386454E-05 3 3.19989930E-09 1.33626420E-12-2.08158081E+04 1.45557014E+01 4 !CH2COO2H H 3 C 2 O 3 G 298.0 3000.0 1000.0 1 ! CH2COO2H | hoo_vinoxy | Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 9.00803837E+00 1.80971779E-02-1.10847902E-05 3.07385934E-09-3.22005463E-13 2 ! !-2.16588232E+04-2.03593915E+01-3.63963534E-02 4.73473321E-02-4.55504653E-05 3 ! ! 2.04297798E-08-3.41797041E-12-1.94706943E+04 2.50887180E+01 4 ! CH2COO2H H 3C 2O 3 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.19980628E+01 8.89692067E-03-3.59248527E-06 6.58277151E-10-4.50636828E-14 2 ! -2.24761587E+04-3.56577087E+01 1.19757965E+00 4.07877976E-02-3.82897313E-05 3 ! 1.65835966E-08-2.38944139E-12-1.95763238E+04 1.96745085E+01 4 ! O2CH2COO2H C 2H 3O 5 G 100.000 5000.000 1025.73 1 ! used in Shrestha et al. 2021 model, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.58077919E+01 1.21456657E-02-4.95002547E-06 9.54019213E-10-6.97004160E-14 2 ! -4.79353113E+04-4.98353555E+01 1.20355317E+00 5.29834782E-02-4.11059802E-05 3 ! 9.13809635E-09 1.66834316E-12-4.40916202E+04 2.51247815E+01 4 ! HO2COCHO H 2C 2O 4 0g 300.00 5000.00 1000.00 1 ! HO-O-C=O-CHO | pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.20494537E+01 8.60456928E-03-3.40925194E-06 6.16544313E-10-4.18130965E-14 2 ! -4.93603943E+04-3.33047808E+01 2.54259960E+00 3.94561759E-02-4.24897938E-05 3 ! 2.35098889E-08-5.22207007E-12-4.69467456E+04 1.47104422E+01 4 ! OCOCHO H 1C 2O 3 0g 300.00 5000.00 1000.00 1 ! O-C=O-CHO | pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 9.43327033E+00 6.09104249E-03-2.48022895E-06 4.56638532E-10-3.13498447E-14 2 ! -2.14720821E+04-2.00598323E+01 2.24179354E+00 2.80996463E-02-2.80792580E-05 3 ! 1.37304818E-08-2.54140952E-12-1.95741848E+04 1.66038888E+01 4 ! !HO2CH2CO H 3 C 2 O 3 G 298.0 3000.0 1000.0 1 ! HO2CH2CO | hoo_acetyl | Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 1.03622628E+01 1.19547785E-02-6.16510966E-06 1.53301924E-09-1.49402501E-13 2 ! !-1.28488311E+04-2.32126201E+01 1.80889462E+00 4.52359694E-02-5.54180801E-05 3 ! ! 3.44077832E-08-8.49901875E-12-1.10671693E+04 1.83463977E+01 4 ! HO2CH2CO H 3C 2O 3 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.04732406E+01 1.13258459E-02-4.84306057E-06 9.12144606E-10-6.33360970E-14 2 ! -1.32388086E+04-2.65578951E+01 1.74686560E+00 3.74178753E-02-3.48394800E-05 3 ! 1.64138620E-08-2.96893424E-12-1.08643323E+04 1.81746328E+01 4 ! !CYH2COCO H 2 C 2 O 2 G 298.0 3000.0 1000.0 1 ! oxiranone [aceto-lactone] = CYH2COCO (cyclic) | Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 4.42469522E+00 1.39368570E-02-7.38166138E-06 1.87877413E-09-1.86495320E-13 2 ! !-2.27904105E+04 2.13175429E+00-9.86710083E-02 2.92133378E-02-2.67424648E-05 3 ! ! 1.28631389E-08-2.56317128E-12-2.17224396E+04 2.47146962E+01 4 ! CYH2COCO H 2C 2O 2 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 6.71036024E+00 8.96591922E-03-3.55684132E-06 6.43331385E-10-4.36180949E-14 2 ! -2.35480831E+04-1.02835928E+01 1.22143547E-01 2.69576772E-02-2.03450589E-05 3 ! 5.73087420E-09 2.32122850E-13-2.16937314E+04 2.38553176E+01 4 ! CH2CO2 C 2H 2O 2 G 300.000 5000.000 1000.00 1 ! Zhang 2018 7.65364625E+00 8.11459788E-03-3.27402215E-06 6.04725280E-10-4.19318185E-14 2 ! -2.47039852E+03-1.29488037E+01 1.58410663E+00 2.55753337E-02-1.92389918E-05 3 ! 4.43061572E-09 7.05951245E-13-9.15619463E+02 1.80375721E+01 4 ! !O2CH2CHO H 3 C 2 O 3 G 298.0 3000.0 1000.0 1 ! O2CH2CHO vinoxyperoxy | Goldsmith 2012, J. Phys. Chem. A 2012, 116, 9033−9057 ! 7.55098989E+00 1.61244668E-02-8.52191809E-06 2.16739125E-09-2.15170153E-13 2 ! !-1.27025743E+04-9.11590657E+00 2.22878687E+00 3.32326298E-02-2.80580101E-05 3 ! ! 1.12021134E-08-1.49976024E-12-1.14241846E+04 1.76180260E+01 4 ! O2CH2CHO H 3C 2O 3 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 1.03138604E+01 1.03040879E-02-4.08542903E-06 7.38688401E-10-5.00727038E-14 2 ! -1.36986732E+04-2.46865555E+01 1.60429725E+00 3.45837993E-02-2.69177021E-05 3 ! 7.31652759E-09 6.10725291E-13-1.13029914E+04 2.02457799E+01 4 ! HOCH2CH2O2 C 2H 5O 3 0G 300.00 2500.00 800.0 1 ! Hashemi 2020 0.05564182E+01 0.41251869E-01-0.31064687E-04 0.12292960E-07-0.19969071E-11 2 ! -0.22047390E+05 0.24998308E+02 0.05564182E+01 0.41251869E-01-0.31064687E-04 3 ! 0.12292960E-07-0.19969071E-11-0.22047390E+05 0.24998308E+02 4 ! HCOH CH**-OH cis T 9/09C 1.H 2.O 1. 0.G 200.000 6000.000 1000.00 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 ! CH3CO3H H 4C 2O 3 0g 300.00 5000.00 1000.00 1 ! pw, Shrestha et al. 2021, Energy&Fuels, https://doi.org/10.1021/acs.energyfuels.1c01948 9.37458484E+00 1.46922768E-02-5.93363462E-06 1.07439343E-09-7.25676943E-14 2 ! -4.59795278E+04-2.19304047E+01 1.79049875E+00 3.12895322E-02-1.30441903E-05 3 ! -5.46080525E-09 4.52816339E-12-4.36205484E+04 1.84324571E+01 4 ! C3H6 C 3 H 6 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 C3H8 C 3 H 8 0298.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 I-C3H7 C 3 H 7 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 N-C3H7 C 3 H 7 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 C3H4 C 3 H 4 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 6.31687220E+00 1.11337280E-02-3.96293780E-06 6.35642380E-10-3.78755400E-14 2 2.01174950E+04-1.09957660E+01 2.61304450E+00 1.21225750E-02 1.85398800E-05 3 -3.45251490E-08 1.53350790E-11 2.15415670E+04 1.02261390E+01 4 C3H4P C 3 H 4 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 6.02524000E+00 1.13365420E-02-4.02233910E-06 6.43760630E-10-3.82996350E-14 2 1.96209420E+04-8.60437850E+00 2.68038690E+00 1.57996510E-02 2.50705960E-06 3 -1.36576230E-08 6.61542850E-12 2.08023740E+04 9.87693510E+00 4 CH2CHOH C 2 H 4 O 1 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 7.20200781E+00 9.59749604E-03-3.34348031E-06 5.28604398E-10-3.11832760E-14 2 -1.79990363E+04-1.34267646E+01 1.95966153E+00 2.01744811E-02-1.09658218E-06 3 -1.62414813E-08 9.15736550E-12-1.64393370E+04 1.43785378E+01 4 CH3CHOH C 2 H 5 O 1 0298.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 CH2CH2OH C 2 H 5 O 1 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2017 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 4 C2H5O2 C 2 H 5 O 2 0300.00 5000.00 1389.00 1 ! Burke et al. 2014; Combustion and Flame 161 (2014) 2765–2784 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 C2H4O1-2 C 2 H 4 O 1 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 5.48876410E+00 1.20461900E-02-4.33369310E-06 7.00283110E-10-4.19490880E-14 2 -9.18042510E+03-7.07996050E+00 3.75905320E+00-9.44121800E-03 8.03097210E-05 3 -1.00807880E-07 4.00399210E-11-7.56081430E+03 7.84974750E+00 4 C2H5O2H C 2 H 6 O 2 0298.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 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 4 C2H5CHO C 3 H 6 O 1 0298.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 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 4 C2H5CO C 3 H 5 O 1 0298.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 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 4 C2H4O2H C 2 H 5 O 2 0300.00 5000.00 1389.00 1 ! Burke et al. 2014; Combustion and Flame 161 (2014) 2765–2784 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 C2H3O1-2 C 2 H 3 O 1 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 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 4 CH3OCH3-DME C 2 H 6 O 1 0300.00 3000.00 1000.00 1 ! Burcat/ Goos 2016 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01 4 CH3OCH2 C 2 H 5 O 1 0300.00 5000.00 1376.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 -3.41941605E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 2.07478525E-09-1.71343362E-13-1.18844240E+03 1.16066817E+01 4 CH3OCH2O2 C 2 H 5 O 3 0300.00 5000.00 1389.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.24249729E+01 1.18705986E-02-4.07906532E-06 6.35310809E-10-3.69427867E-14 2 -2.29679238E+04-3.53740145E+01 2.21029612E+00 3.68877454E-02-2.82561555E-05 3 1.15730533E-08-1.97130470E-12-1.94940940E+04 1.91463601E+01 4 CH3OCH2O2H C 2 H 6 O 3 0300.00 5000.00 1392.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.49370964E+01 1.19465829E-02-4.12746359E-06 6.45422590E-10-3.76427939E-14 2 -4.11001068E+04-4.99552737E+01 1.19855761E+00 4.59060764E-02-3.66252420E-05 3 1.49318970E-08-2.46057445E-12-3.65363161E+04 2.31339904E+01 4 CH3OCH2O C 2 H 5 O 2 0300.00 5000.00 2012.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 -2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 -2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 CH3OCHO C 2H 4O 2 0G 200.000 6000.00 1000.00 1 ! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 ! Accessed April 2016 -4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04 4 CH2OCHO C 2 H 3 O 2 0300.00 5000.00 1442.00 1 ! Burke 2015;Combustion and Flame 162 (2015) 315–330 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 CH3OCO H 3 C 2 O 2 G 298.0 6000.0 1000.0 1 ! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325 3346 7.91314981E+00 9.29187300E-03-3.39055058E-06 5.51476622E-10-3.31456507E-14 2 -2.25539318E+04-1.38371329E+01 1.72824351E+00 2.73309827E-02-3.33734715E-05 3 3.11204287E-08-1.24733806E-11-2.05484644E+04 1.87594450E+01 4 CH2OCH2O2H C 2 H 5 O 3 0300.00 5000.00 1393.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.51191783E+01 9.23718883E-03-3.19127505E-06 4.99114678E-10-2.91162488E-14 2 -1.84114867E+04-4.85706618E+01 2.52895507E+00 4.24128290E-02-3.73406386E-05 3 1.66639333E-08-2.96443312E-12-1.44293306E+04 1.76899251E+01 4 O2CH2OCH2O2H C 2 H 5 O 5 0300.00 5000.00 1402.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.92038046E+01 1.04394841E-02-3.60582939E-06 5.63792843E-10-3.28807214E-14 2 -3.79207055E+04-6.51847273E+01 1.99640551E+00 5.83226232E-02-5.53259778E-05 3 2.59810540E-08-4.77141005E-12-3.27628742E+04 2.44215005E+01 4 HO2CH2OCHO C 2 H 4 O 4 0300.00 5000.00 1387.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.64584298E+01 8.52683511E-03-3.04113500E-06 4.85596908E-10-2.87316334E-14 2 -6.23959608E+04-5.38924139E+01 3.47935703E+00 4.02952392E-02-3.30109296E-05 3 1.34360117E-08-2.18601580E-12-5.80629934E+04 1.52521392E+01 4 OCH2OCHO C 2 H 3 O 3 0300.00 5000.00 1475.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.20233916E+01 8.11262659E-03-2.91356462E-06 4.67340384E-10-2.77375525E-14 2 -4.33647231E+04-3.33691809E+01 5.19690837E+00 1.58839723E-02 3.53540547E-07 3 -6.10456923E-09 1.94661801E-12-4.02242792E+04 6.11645828E+00 4 HOCH2OCO C 2 H 3 O 3 0300.00 5000.00 1603.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 1.13737391E+01 8.17663898E-03-2.92034021E-06 4.66695616E-10-2.76276823E-14 2 -4.65575743E+04-2.86035265E+01 6.08180801E+00 1.28768359E-02 2.04419418E-06 3 -6.10154921E-09 1.79820559E-12-4.39526183E+04 2.54054449E+00 4 HOCH2O C 1 H 3 O 2 0300.00 5000.00 1452.00 1 ! Zhao 2008; Int J Chem Kinet 40: 1–18, 2008 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.47500385E+04-7.29290847E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.34414546E+04 6.81381989E+00 4 CH* C 1 H 1 0298.00 3000.00 1000.00 1 ! Burcat/Goos 2016 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 4 !-------------------------------------------------------------------------------! !--------------------- DMM species thermo data ---------------------------------! !-------------------------------------------------------------------------------! CH3OCH2OCH3 C 3H 8O 2 0G 300.000 4000.000 1000.000 1 ! Kopp 2018; Combustion and Flame 189 (2018) 433–442 3.62900000E+00 3.61980000E-02-1.81550000E-05 4.28380000E-09-3.85040000E-13 2 -4.35510000E+04 1.04210000E+01 5.38870000E+00 1.38240000E-02 6.29870000E-05 3 -9.79180000E-08 4.12890000E-11-4.39550000E+04 3.71670000E+00 4 CH3OCH2OCH2 C 3H 7O 2 0G 300.000 4000.000 1000.000 1 ! Kopp 2018; Combustion and Flame 189 (2018) 433–442 8.07320000E+00 2.54140000E-02-1.20540000E-05 2.71650000E-09-2.35420000E-13 2 -2.23250000E+04-1.15180000E+01 2.74030000E+00 4.21440000E-02-2.23050000E-05 3 -5.64290000E-09 6.97670000E-12-2.12930000E+04 1.46990000E+01 4 CH3OCHOCH3 C 3H 7O 2 0G 300.000 4000.000 1000.000 1 ! Kopp 2018; Combustion and Flame 189 (2018) 433–442 6.35180000E+00 2.70350000E-02-1.24200000E-05 2.71350000E-09-2.28720000E-13 2 -2.16780000E+04-6.39040000E-01 5.05570000E+00 2.76440000E-02-3.88680000E-06 3 -1.09960000E-08 5.63470000E-12-2.12760000E+04 6.54230000E+00 4 !------------------------------------------------------------------------------! ! Jacobs et al; Combustion and Flame 205 (2019) 522–53 ! https://doi.org/10.1016/j.combustflame.2018.12.026 CH3OCH2OCH2O2 MBFD C 3H 7O 4 G 100.000 4000.000 1000.000 1 7.08747689E+00 3.68916645E-02-1.92018331E-05 4.65227368E-09-4.26107314E-13 2 -3.91759573E+04-5.97296073E-01 5.24447573E+00 3.18034731E-02 3.34976951E-05 3 -7.81102040E-08 3.65680347E-11-3.90635789E+04 9.21108921E+00 4 CH3OCH2OCH2O C 3H 7O 3 0G 300.000 5000.000 1680.000 1 1.16143898E+01 2.12090815E-02-7.79141955E-06 1.27252451E-09-7.65628027E-14 2 -4.34070934E+04-2.90364917E+01 8.07390132E+00 1.78892015E-02 8.24211524E-06 3 -1.09637716E-08 2.67077465E-12-4.11007636E+04-5.92328456E+00 4 CH3OCO2HOCH3 MBFD C 3H 7O 4 G 100.000 4000.000 1000.000 1 1.25793828E+01 2.59470269E-02-1.23072902E-05 2.74293420E-09-2.34453819E-13 2 -4.32014337E+04-3.23434017E+01 5.22896454E+00 4.43344410E-02-2.56087687E-05 3 3.58532199E-09 1.18764106E-12-4.11059122E+04 6.05849446E+00 4 CH2OCH2OCH2O2H MBFD C 3H 7O 4 G 100.000 3800.000 1000.000 1 1.88267981E+01 2.41780646E-02-1.37998703E-05 3.62148015E-09-3.55439163E-13 2 -3.98975186E+04-7.07812611E+01 2.44570550E+00 5.07662627E-02 1.54851789E-05 3 -6.91888419E-08 3.29627283E-11-3.50332610E+04 1.70851608E+01 4 CH3OCHOCH2O2H MBFD C 3H 7O 4 G 100.000 4000.000 1000.000 1 1.59284733E+01 2.47042437E-02-1.24602322E-05 2.93282098E-09-2.61835776E-13 2 -3.83774171E+04-5.18776490E+01 4.74125379E+00 4.52484165E-02-4.58659060E-06 3 -2.96981026E-08 1.51384929E-11-3.50091660E+04 7.94682431E+00 4 CH3OCO2HOCH2O2H C 3H 7O 6 0G 300.000 5000.000 1373.000 1 2.37470096E+01 1.59853100E-02-5.54395701E-06 8.69813906E-10-5.08677170E-14 2 -6.17889332E+04-8.62573772E+01 6.04300885E+00 5.47064855E-02-3.66737725E-05 3 1.17222585E-08-1.42005744E-12-5.54264552E+04 9.68071125E+00 4 CH3OCO2H2OCHO C 3H 6O 5 0G 300.000 5000.000 1454.000 1 2.16856797E+01 1.39546840E-02-5.03785319E-06 8.10886544E-10-4.82440979E-14 2 -7.64785897E+04-7.95150166E+01 5.67373958E+00 3.85165468E-02-1.01688316E-05 3 -6.02742291E-09 2.67395272E-12-6.98003075E+04 1.07610148E+01 4 O2CH2OCH2OCH2O2H C 3H 7O 6 0G 300.000 5000.000 1395.000 1 2.93510812E+01 1.49627749E-02-5.35582995E-06 8.57261480E-10-5.08075035E-14 2 -6.38151691E+04-1.26846509E+02-7.12595792E+00 1.22660889E-01-1.29170581E-04 3 6.53426273E-08-1.26923207E-11-5.33761478E+04 6.11208666E+01 4 CH3OCH2OCHO C 3H 6O 3 0G 300.000 5000.000 1481.000 1 1.31799112E+01 1.65033302E-02-5.81472280E-06 9.20906368E-10-5.41765167E-14 2 -6.02031566E+04-3.91568629E+01 6.62550396E+00 1.54186948E-02 1.47757416E-05 3 -1.72242782E-08 4.50652133E-12-5.62772040E+04 1.88081489E+00 4 CH2OCH2OCHO H 5C 3O 3 G 100.000 5000.000 832.50 1 1.41064397E+01 1.52542891E-02-6.19039706E-06 1.22430196E-09-9.23328427E-14 2 -4.60265965E+04-4.46883076E+01 1.19662617E+00 3.16147349E-02 4.66179685E-05 3 -1.06960470E-07 5.21842857E-11-4.22945780E+04 2.47321806E+01 4 CH3OCH2OCO THERMC 3H 5O 3 0G 300.000 5000.000 1494.000 1 1.38496857E+01 1.34099861E-02-4.75324833E-06 7.55827168E-10-4.45900532E-14 2 -3.81945735E+04-4.18523034E+01 5.56122132E+00 2.08650072E-02 3.08730372E-06 3 -9.74712302E-09 2.90082563E-12-3.41499536E+04 6.84793562E+00 4 OCHOCHO H 2C 2O 3 G 100.000 5000.000 956.49 1 8.24399703E+00 9.82158759E-03-4.46922812E-06 9.11149645E-10-6.82555108E-14 2 -5.99163154E+04-1.20897749E+01 7.13934867E+00-7.24499752E-03 5.63041813E-05 3 -6.51515297E-08 2.33942845E-11-5.87129939E+04-1.62397368E+00 4 !CH2OCH2O2H 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1418.000 1 ! 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 HO2CH2OCH2OCHO C 3H 6O 5 0G 300.000 5000.000 1399.000 1 2.95245138E+01 9.55077928E-03-3.44988248E-06 5.55545354E-10-3.30646890E-14 2 -8.84219455E+04-1.33678403E+02-4.91950326E+00 1.16527783E-01-1.31116389E-04 3 6.87128592E-08-1.36001000E-11-7.91304156E+04 4.18758231E+01 4 HO2CH2OCHOCH2O2H H 7C 3O 6 0G 300.000 5000.000 1396.000 1 2.86614732E+01 1.49280988E-02-5.19744029E-06 8.16555054E-10-4.77674232E-14 2 -5.83807742E+04-1.18801067E+02-5.56108389E-02 1.08720740E-01-1.23291041E-04 3 6.69589906E-08-1.37443110E-11-5.08678846E+04 2.63099454E+01 4 trioxan_O2H H 6C 3O 5 0G 300.000 5000.000 1407.000 1 2.55432064E+01 1.27787523E-02-4.53175966E-06 7.21317380E-10-4.25976813E-14 2 -8.28496769E+04-1.17805354E+02-1.02274291E+01 1.15155682E-01-1.17153461E-04 3 5.65930860E-08-1.04905724E-11-7.25097435E+04 6.72970399E+01 4 C3H6O3cy13_O2H H 6C 3O 5 0G 300.000 5000.000 1393.000 1 2.38779215E+01 1.43301634E-02-5.09336339E-06 8.11420370E-10-4.79328269E-14 2 -7.07287641E+04-1.00566809E+02-5.09499831E+00 9.92662856E-02-1.02615612E-04 3 5.17366535E-08-1.00761548E-11-6.23254549E+04 4.90323578E+01 4 CH3OCOHOCHO C 3H 5O 4 0G 300.000 5000.000 1459.000 1 1.56804185E+01 1.46624894E-02-5.24580703E-06 8.39260561E-10-4.97208210E-14 2 -5.55668577E+04-4.87898867E+01 1.03910768E+01 6.41936843E-03 2.69942204E-05 3 -2.47429766E-08 6.16028815E-12-5.16836234E+04-1.30928597E+01 4 OCH2OCH2OCHO H 5C 3O 4 G 100.000 5000.000 954.24 1 2.15620415E+01 6.95796851E-03-1.34286864E-06 3.31317386E-10-3.57360663E-14 2 -6.70640180E+04-8.47534688E+01 1.30457823E+00 3.74819467E-02 3.61762028E-05 3 -8.56152870E-08 3.81311748E-11-6.07215650E+04 2.50038242E+01 4 C3H6O3cy13 GPOP C 3H 6O 3 0G 300.000 5000.000 1408.000 1 1.34879251E+01 1.70057817E-02-5.78095877E-06 8.94042654E-10-5.17377458E-14 2 -4.98955103E+04-4.46326836E+01 2.93234203E-01 4.37049417E-02-2.39265547E-05 3 5.12018610E-09-1.08016444E-13-4.49891968E+04 2.75450594E+01 4 -6.91888419E-08 3.29627283E-11-3.50332610E+04 1.70851608E+01 4 trioxan C 3H 6O 3 0G 300.000 5000.000 1388.000 1 1.34343156E+01 1.74082633E-02-6.00046603E-06 9.36843859E-10-5.45796817E-14 2 -6.17638217E+04-4.95372464E+01-3.66410085E+00 5.67211343E-02-4.02224158E-05 3 1.43732630E-08-2.06648477E-12-5.57911795E+04 4.24694751E+01 4 CH3OCO2H2OCH2 MBFD C 3H 7O 4 G 100.000 4000.000 1000.000 1 1.46242711E+01 2.54058890E-02-1.27111317E-05 3.00959956E-09-2.71940015E-13 2 -3.84164997E+04-4.35935859E+01 3.06961439E+00 6.16484047E-02-3.46222005E-05 3 -1.56771834E-08 1.56380527E-11-3.61897141E+04 1.31876028E+01 4 CH3OCOOHHOCH3 MBFD C 3H 8O 4 G 100.000 4000.000 1000.000 1 1.34047261E+01 2.85501347E-02-1.33119700E-05 2.94148540E-09-2.50003460E-13 2 -6.16188075E+04-3.72549837E+01 5.41808363E+00 4.94910977E-02-2.75829382E-05 3 6.07102345E-10 3.40102715E-12-5.94922675E+04 3.97467882E+00 4 CH3OCOHOCH3 C 3H 7O 3 0G 300.000 5000.000 1996.000 1 1.10795515E+01 2.18326345E-02-7.94894182E-06 1.29098609E-09-7.73845985E-14 2 -4.23699038E+04-2.61628119E+01 7.20699466E+00 2.04267985E-02 5.06609711E-06 3 -9.12470531E-09 2.29489388E-12-4.00396904E+04-1.66022019E+00 4 CH3OCO2CH3 6/24/ 2 thermC 3H 6O 3 0G 300.000 5000.000 1357.000 1 1.60408721e+01 1.42408876e-02-5.07329565e-06 8.09390848e-10-4.78587508e-14 2 -7.60473946e+04-5.76499848e+01 4.02388117e+00 3.45950235e-02-1.43398663e-05 3 2.96058007e-10 7.61075228e-13-7.10716030e+04 9.68216722e+00 4 CH3OCO2CH2 5/ 2/ 3 C 3H 5O 3 0G 300.000 5000.000 1359.000 1 1.62215466e+01 1.14589454e-02-4.09504191e-06 6.54687228e-10-3.87676491e-14 2 -5.14173664e+04-5.61931004e+01 5.25320762e+00 3.15638586e-02-1.56826806e-05 3 2.31651673e-09 2.18000350e-13-4.70375988e+04 4.70664265e+00 4 CH3OCO2H 6/24/ 2 THERMC 2H 4O 3 0G 300.000 5000.000 1371.000 1 1.26391477e+01 9.70490594e-03-3.46053136e-06 5.52439498e-10-3.26800648e-14 2 -7.71772561e+04-4.19182716e+01 2.05396450e+00 3.20839169e-02-2.08608292e-05 3 6.45350667e-09-7.67770261e-13-7.32505021e+04 1.57934541e+01 4 CH2OCO2H 5/ 8/ 3 C 2H 3O 3 0G 300.000 5000.000 1378.000 1 1.27836630e+01 6.93507421e-03-2.48201264e-06 3.97205696e-10-2.35374866e-14 2 -5.25091758e+04-4.02086228e+01 3.20884348e+00 2.96901005e-02-2.34550186e-05 3 9.34824624e-09-1.51504687e-12-4.92132050e+04 1.10953420e+01 4 CH3OCO2 5/ 2/ 3 C 2H 3O 3 0G 300.000 5000.000 1365.000 1 1.17190563e+01 8.34954108e-03-2.99011141e-06 4.78717454e-10-2.83758708e-14 2 -4.67506453e+04-3.66252599e+01 2.02678400e+00 2.79432002e-02-1.67731816e-05 3 4.22534916e-09-2.87871157e-13-4.30953264e+04 1.64864589e+01 4 CH3OCO2HHOCH2O2 C 3H 7O 6 0G 300.000 5000.000 1373.000 1 2.37470096E+01 1.59853100E-02-5.54395701E-06 8.69813906E-10-5.08677170E-14 2 -6.17889332E+04-8.62573772E+01 6.04300885E+00 5.47064855E-02-3.66737725E-05 3 1.17222585E-08-1.42005744E-12-5.54264552E+04 9.68071125E+00 4 CH3OCO2CH2O2H C 3H 6O 5 0G 300.000 5000.000 1385.000 1 1.83485101E+01 1.52901660E-02-5.16507563E-06 7.95844238E-10-4.59499801E-14 2 -7.07480114E+04-6.17289185E+01 5.18193294E+00 4.35371601E-02-2.68725304E-05 3 7.67175696E-09-7.47979347E-13-6.59902373E+04 9.76535493E+00 4 CH2OCO2HHOCH2O2H H 7C 3O 6 0G 300.000 5000.000 1399.000 1 2.36998464E+01 1.86184522E-02-6.35094805E-06 9.83881068E-10-5.69863155E-14 2 -5.66496385E+04-8.66317089E+01 3.35501767E+00 8.06082518E-02-8.06242286E-05 3 4.12730757E-08-8.23515959E-12-5.08784939E+04 1.77560893E+01 4 CH3OCH2OCH2O2H MBFD C 3H 8O 4 G 100.000 4000.000 1000.000 1 1.47087015E+01 3.54894950E-02-2.01557177E-05 5.13294216E-09-4.83652283E-13 2 -6.33403911E+04-5.29423238E+01 6.52082568E+00 4.42115199E-03 1.31966070E-04 3 -1.73154102E-07 6.49378223E-11-5.88381404E+04 1.69861381E+00 4 CH3OCO2CH2O C 3H 5O 4 0G 300.000 5000.000 1555.000 1 1.45987397E+01 1.50020209E-02-5.32571542E-06 8.47615140E-10-5.00329319E-14 2 -5.21808665E+04-4.39959381E+01 1.03170341E+01 8.59155580E-03 1.93247722E-05 3 -1.83010132E-08 4.50694030E-12-4.89644897E+04-1.50243498E+01 4 CH3OCHOCHO H 5C 3O 3 G 100.000 5000.000 1153.67 1 1.23095567E+01 1.73144229E-02-7.15993885E-06 1.34693500E-09-9.49458002E-14 2 -4.54001308E+04-3.40540805E+01 4.66724183E+00 2.85374696E-02-1.89252441E-06 3 -1.31730602E-08 5.53839759E-12-4.26203105E+04 8.31352825E+00 4 ! !---------------NOx Thermo data starts here------------------------------------ HCN ATcT/AH 1.C 1.N 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 3.80231648E+00 3.14630087E-03-1.06315727E-06 1.66185438E-10-9.79891962E-15 2 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02-1.33514567E-05 3 1.00920479E-08-3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 4 HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2 1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3 3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 4 HNC ATcT/AH 1.N 1.C 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 4.22248262E+00 2.59458082E-03-8.58480324E-07 1.30744940E-10-7.50339813E-15 2 2.17156730E+04-7.79706410E-02 2.30186822E+00 1.54157449E-02-3.13261898E-05 3 3.08816218E-08-1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 4 HNCN Cyanamide T03/10C 1.H 1.N 2. 0.G 200.000 6000.000 1000. 1 ! Lamoureux et al. 2016 5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2 3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3 2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 3.79863165E+04 4 HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2 -1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3 8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01-1.42642740E+04 4 HNO 121286H 1N 1O 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 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 HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 1000.0 1 ! Lamoureux et al. 2016 5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2 -3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3 5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00-1.85890558E+03 4 HONO 31787H 1N 1O 2 G 0300.00 5000.00 1000.00 1 ! Nitrous acid ! Lamoureux et al. 2016 0.05486893E+02 0.04218065E-01-0.01649143E-04 0.02971877E-08-0.02021148E-12 2 ! Also used by Dayma 2007; PROCI 31 (2007) 411–418 -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 N 120186N 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 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 H2NO 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 ! Lamoureux et al. 2016 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 H2CN 41687H 2C 1N 1 G 0300.00 4000.00 1000.00 1 ! Lamoureux et al. 2016 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 N2H2 121286N 2H 2 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 N2O 121286N 2O 1 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 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 NCN N 2C 1. 0. 0G 200.000 6000.000 1000.00 1 ! Goos et.al. 2013; PROCI 34 (2013) 657–666 5.68743460E+00 1.82663439E-03-7.07551130E-07 1.19517763E-10-7.31862017E-15 2 ! 5.30454071E+04-6.31950475E+00 2.79807986E+00 1.00008861E-02-9.59242059E-06 3 ! 4.75565678E-09-1.04348512E-12 5.38574577E+04 8.62129570E+00 5.50603704E+04 4 ! NCO (CNO) A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2 1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3 6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 4 NH 31387H 1N 1 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.02760249E+02 0.01375346E-01-0.04451914E-05 0.07692792E-09-0.05017592E-13 2 0.04207828E+06 0.05857199E+02 0.03339758E+02 0.01253009E-01-0.03491646E-04 3 0.04218812E-07-0.01557618E-10 0.04185047E+06 0.02507181E+02 4 NH2 121686N 1H 2 G 0300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 NH3 121386N 1H 3 G 0300.00 5000.00 1000.00 1 ! Lamoureux 2016 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 -0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 NNH T 8/11N 2.H 1. 0. 0.G 200.000 6000.000 1000.00 1 ! Lamoureux et al. 2016 3.42744423E+00 3.23295234E-03-1.17296299E-06 1.90508356E-10-1.14491506E-14 2 2.87676026E+04 6.39209233E+00 4.25474632E+00-3.45098298E-03 1.37788699E-05 3 -1.33263744E-08 4.41023397E-12 2.87932080E+04 3.28551762E+00 3.00058572E+04 4 NO 121286N 1O 1 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 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 121286N 1O 2 G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 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 C2N2 C 2N 20 00 0G 300.00 5000.00 1000.00 1 ! Lamoureux et al. 2016 0.65480000E+01 0.39847100E-02-0.16342200E-05 0.30386000E-09-0.21110000E-13 2 0.34907200E+05-0.97360000E+01 0.42654600E+01 0.11922570E-01-0.13420140E-04 3 0.91923000E-08-0.27789400E-11 0.35478900E+05 0.17130000E+01 4 HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1 ! Lamoureux et al. 2016 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 CN IU8/03C 1N 1 0G 200.00 6000.00 1000.0 1 ! E. Goos, A. Burcat, and B. Ruscic 3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15 2 ! Accessed 2018 5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06 3 -3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 4 N2H3 Hydrazine A05/05H 3.N 2. 0. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 4.04483566E+00 7.31130186E-03-2.47625799E-06 3.83733021E-10-2.23107573E-14 2 2.48098603E+04 2.88423392E+00 3.42125505E+00 1.34901590E-03 2.23459071E-05 3 -2.99727732E-08 1.20978970E-11 2.53056139E+04 7.83176309E+00 2.65295249E+04 4 N2H4 HYDRAZINE L 5/90N 2H 4 0 0G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 4.93957357E+00 8.75017187E-03-2.99399058E-06 4.67278418E-10-2.73068599E-14 2 9.28265548E+03-2.69439772E+00 3.83472149E+00-6.49129555E-04 3.76848463E-05 3 -5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 1.14474575E+04 4 H2NN Isodiazene T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 3.05903670E+00 6.18382347E-03-2.22171165E-06 3.58539206E-10-2.14532905E-14 2 3.48530149E+04 6.69893515E+00 4.53204001E+00-7.32418578E-03 3.00803713E-05 3 -3.04000551E-08 1.04700639E-11 3.49580003E+04 1.51074195E+00 3.61943157E+04 4 HNOH trans & Equ T11/11H 2.N 1.O 1. 0.G 200.000 6000.000 1000.00 1 ! Burcat/Goos 2017 3.98321933E+00 4.88846374E-03-1.65086637E-06 2.55371446E-10-1.48308561E-14 2 1.05780106E+04 3.62582838E+00 3.95608248E+00-3.02611020E-03 2.56874396E-05 3 -3.15645120E-08 1.24084574E-11 1.09199790E+04 5.55950983E+00 1.21354115E+04 4 NH2OH ATcT/AN 1.H 3.O 1. 0.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 3.88112502E+00 8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14 2 -6.86018419E+03 3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05 3 -1.96668262E-08 8.82516590E-12-6.58148481E+03 7.93293571E+00-5.28593988E+03 4 HNO2 H 1N 1O 2 G 0300.00 4000.00 1500.00 1 ! RASMUSSEN 2008; Int J Chem Kinet 40: 454–480, 2008(ab initio CBS-QB3); 6.47963000E+00 1.99527400E-03-1.74038700E-07-9.69587200E-11 1.70148000E-14 2 ! H298=-9.80 kcal/mol -7.80950291E+03-1.06771518E+01 1.93483800E+00 1.01003600E-02-4.96461600E-06 3 ! S298=56.73 cal/mol/K [Sandia] 8.70112000E-10-2.32413500E-15-5.91571591E+03 1.47282082E+01 4 ! HONO2 T 8/03H 1N 1O 3 0G 200.00 6000.00 1000. 1 ! RASMUSSEN 2008; Int J Chem Kinet 40: 454–480, 2008 8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2 ! H298 = -134.112+/-0.18 kJ/mol -1.92821685E+04-1.62616720E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3 ! S298 = 63.76 cal/mol/K -6.06113827E-09 4.65236978E-12-1.73882411E+04 1.71839655E+01 4 NO3 ATcT/AN 1O 3 0 0G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 7.48347702E+00 2.57772064E-03-1.00945831E-06 1.72314063E-10-1.07154008E-14 2 6.12990474E+03-1.41618136E+01 2.17359330E+00 1.04902685E-02 1.10472669E-05 3 -2.81561867E-08 1.36583960E-11 7.81290905E+03 1.46022090E+01 8.97563416E+03 4 N2O3 L 4/90N 2O 3 0 0G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14 2 7.27160146E+03-1.55361904E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05 3 1.73060735E-08-6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04 4 N2O4 ATcT AN 2.O 4. 0. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 1.15752932E+01 4.01615532E-03-1.57178022E-06 2.68273657E-10-1.66921538E-14 2 -2.96111235E+03-3.19488625E+01 3.02002271E+00 2.95904359E-02-3.01342572E-05 3 1.42360526E-08-2.44100411E-12-6.79238803E+02 1.18059620E+01 1.29712996E+03 4 HNO3 T 8/03H 1.N 1.O 3. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2 -1.93138183E+04-1.62616537E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3 -6.06113827E-09 4.65236978E-12-1.74198909E+04 1.71839838E+01-1.61524852E+04 4 CH3ONO A 5/05C 1H 3O 2N 1G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 ! Methyl-Nitrite 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4 CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 ! NITROSOMETHYL or METHYL-NITROSYL 5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2 6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3 -5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03 4 CH3ONO2 T05/98C 1H 3N 1O 3G 200.00 6000.00 1000.0 1 ! Burcat/Goos 2017 ! Methyl-Nitrate 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4 CH3NO2 T01/00C 1H 3N 1O 2G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 ! Nitro-Methane 6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2 -1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3 -5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03 4 CH2NO2 RADICAL T08/07 C 1.H 2.N 1.O 2.G 200.000 6000.000 1000.0 1 ! Burcat/Goos 2017 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 4 CH2CN BUR0302 T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 ! METHYLENECYANIDE RADICAL 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4 CH3CN BUR0302 T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000. 1 ! Burcat/Goos 2017 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 ! METHYLCYANIDE 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 ! -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4 CH2NO H2C*N=O T 9/96C 1H 2N 1O 1G 200.00 6000.00 1000.00 1 ! E. Goos, A. Burcat, and B. Ruscic 0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 2 ! Ideal gas thermochemical database with updates from active thermochemical 0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 4 ! Accessed 2018 HON HF MELIUS93H 1N 1O 1 0G 300.000 5000.000 1671.000 1 ! Mathieu et al 2016; Fuel 182 (2016) 597–612 3.78577430E+00 2.86062728E-03-1.02423922E-06 1.64463139E-10-9.77943616E-15 2 2.93319701E+04 3.12193293E+00 3.33656431E+00 2.67682939E-03 5.61801303E-07 3 -1.11362279E-09 2.84076438E-13 2.95979751E+04 5.96343188E+00 4 CH3NH2 T09/09C 1.H 5.N 1. 0.G 200.000 6000.000 1000. 1 ! METHYLAMINE ! E. Goos, A. Burcat, and B. Ruscic 3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical -4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00-2.33089960E+03 4 ! Accessed 2018 CH3NH radical T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 1000. 1 ! METHYL AMINO RADICAL ! E. Goos, A. Burcat, and B. Ruscic 4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04 4 ! Accessed 2018 CH2NH2 radical T03/10C 1H 4N 1 0G 200.00 6000.00 1000.0 1 ! MethenyAmine AminoMethyl Radical; E. Goos, A. Burcat, and B. Ruscic 4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04 4 ! Accessed 2018 CH2NH (H2C=NH) A12/04H 3C 1N 1 0G 200.000 6000.000 1000. 1 ! METHANIMINE ! E. Goos, A. Burcat, and B. Ruscic 3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 8.40771949E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -6.34985251E-08 2.37023330E-11 8.85023146E+03 1.10277996E+00 1.01045906E+04 4 ! Accessed 2018 HCNH H*C=NH Tra T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! (H*C=NH) RADICAL trans; ! E. Goos, A. Burcat, and B. Ruscic 4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical 3.42988367E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html -3.57482411E-08 1.40303911E-11 3.47237453E+04 5.06388721E+00 3.59296699E+04 4 ! Accessed 2018 !HCNH H*C=NH cis T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 1 ! (H*C=NH) RADICAL cis; ! E. Goos, A. Burcat, and B. Ruscic ! 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2 ! Ideal gas thermochemical database with updates from active thermochemical ! 3.67706425E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3 ! http://garfield.chem.elte.hu/Burcat/burcat.html !-3.11573911E-08 1.25791822E-11 3.72527355E+04 6.21247271E+00 3.84457533E+04 4 ! Accessed 2018 END