THERMO 300.000 1000.000 5000.000 H L 6/94H 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Atomic hydrogen 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3! CAS: 12385-13-6 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 4! 217.997805 +- 0.000008 kJ/mol ATcT 31.01.2011 H2 tpis78H 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2! Hydrogen -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3! CAS: 1333-74-0 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4! Reference element O L 1/90O 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2! Atomic oxygen 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3! CAS:17778-80-2 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 0.00203 4! 249.22916 +- 0.00203 kJ/mol ATcT 31.01.2011 O2 RUS 89O 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2! Molecular oxygen -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3! CAS: 7782-44-7 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4! Reference element OH IU3/03O 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2! Hydroxyl radical 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3! CAS: 3352-57-6 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 0.0259 4! 37.5011 +- 0.0259 kJ/mol ATcT 31.01.2011 OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 H2O L 5/89H 2O 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2! Water(v) -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3! CAS: 7732-18-5 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00 0.0259 4! -241.8222 +- 0.0259 kJ/mol ATcT 31.01.2011 HO2 T 1/09H 1O 2 0 0G 200.000 5000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2! Perhydroxyl radical 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3! CAS: 3170-83-0 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 0.157 4! 12.271 +- 0.157 kJ/mol ATcT 31.01.2011 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2! Hydrogen peroxide -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3! CAS 7722-84-1 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 0.0622 4! -135.4416 +- 0.0622 kJ/mol ATcT 31.01.2011 HE g 5/97He 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Helium -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3! CAS: 7440-59-7 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4! Reference element AR g 5/97Ar 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2! Argon -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3! CAS: 7440-37-1 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4! Reference element N2 G 8/02N 2 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2! Nitrogen -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3! CAS:7727-37-9 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4! Reference element C(S) T 3/10C 1 0 0 0S 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 2! Graphite -7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 3! CAS: 7782-42-5 -6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 4! Reference element C L 7/88C 1 0 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2! Carbon atom 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3! CAS 7440-44-0 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.0555 4! 716.8734 +- 0.0555 kJ/mol ATcT 31.01.2011 CH IU3/03C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2! Methylidyne 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3! CAS 3315-37-5 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.124 4! 596.173 +- 0.124 kJ/mol ATcT 31.01.2011 CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 CH2 IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2! Methylene radical 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3! CAS 2465-56-7 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 0.133 4! 391.458 +- 0.133 kJ/mol ATcT 31.01.2011 CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 CH2(S) IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 CH3 IU0702C 1H 3 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2! Methyl radical 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3! CAS 2229-07-4 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.079 4! 146.4941 +- 0.079 kJ/mol ATcT 31.01.2011 CH4 g 8/99C 1H 4 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2! Methane -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3! CAS 74-82-8 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00 0.0554 4! -74.5335 +- 0.0554 kJ/mol ATcT 31.01.2011 CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2! Carbon monoxide -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3! CAS 630-08-0 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01 0.0251 4! -110.525 +- 0.0251 kJ/mol ATcT 31.01.2011 CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2! Carbon dioxide -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3! CAS 124-38-9 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01 0.014 4! -393.4743 +- 0.014 kJ/mol ATcT 31.01.2011 HCO T 5/03C 1H 1O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2! Formyl radical HC=O 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3! CAS 2597-44-6 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 0.101 4! 41.827 +- 0.101 kJ/mol ATcT 31.01.2011 HOCO ATcT/AC 1O 2H 1 0G 200.000 6000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2! Carboxyl radical -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3! CAS 2564-86-5 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4! -181.32+/-2.3 kJ/mol ATcT 31.01.2011 CH2O g 8/88H 2C 1O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2! Formaldehyde -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3! CAS 50-00-0 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01 0.101 4! -109.164 +- 0.101 kJ/mol ATcT 31.01.2011 CH2OH IU2/03C 1H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2! Hydroxymethyl radical -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3! CAS 2597-43-5 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00 0.422 4! -16.097 +- 0.422 kJ/mol ATcT 31.01.2011 CH3O IU1/03C 1H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2! Methoxy radical 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3! CAS 2143-68-2 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 0.35 4! 21.845 +- 0.35 kJ/mol ATcT 31.01.2011 CH3OH T06/02C 1H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2! Methanol -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3! CAS 67-56-1 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01 0.169 4! -200.702 +- 0.169 kJ/mol ATcT 31.01.2011 C2H T 5/10C 2H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2! Ethynyl radical 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3! CAS 2122-48-7 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 0.163 4! 567.905 +- 0.163 kJ/mol ATcT 31.01.2011 C2H2 g 1/91C 2H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2! Ethyne, Acetylene 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3! CAS: 74-86-2 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 0.142 4! 228.324 +- 0.142 kJ/mol ATcT 31.01.2011 H2CC L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 no newer NASA polynom 4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2! Vinylidene 4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3! CAS: 2143-69-3 -1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 0.61 4! kk:1 C2H3 ATcT/AC 2H 3 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2! Vinyl radical H2C=CH* 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3! CAS: 2669-89-8 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 0.454 4! 297.272 +- 0.454 kJ/mol ATcT 31.01.2011 C2H4 g 1/00C 2H 4 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2! Ethene, ethylene 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3! CAS: 74-85-1 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 0.142 4! 52.555 +- 0.142 kJ/mol ATcT 31.01.2011 C2H5 IU1/07C 2H 5 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2! Ethyl radical CH3CH2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3! CAS:2025-56-1 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4! 119.7 +- 0.7 kJ/mol ATcT 10.05.2012 C2H6 g 8/88C 2H 6 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2! Ethane -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3! CAS: 74-84-0 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00 0.159 4! -83.775 +- 0.159 kJ/mol ATcT 31.01.2011 HCCO T 4/09H 1C 2O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2! Ketenyl radical 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3! CAS: 51095-15-9 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 0.585 4! 177.966 +- 0.585 kJ/mol ATcT 31.01.2011 C2O T 8/11C 2O 1 0 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2! Carbon oxide 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3! 12071-23-7 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 1.2 4! 378.86 +/- 1.2 kJ/mol ATcT 31.01.2011 CH2CO g 4/02C 2H 2O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2! Ketene H2C=C=O -8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3! CAS: 463-51-4 9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01 0.144 4! -48.569 +- 0.144 kJ/mol ATcT 31.01.2011 CH2CHO T04/06C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.91636535E+00 8.84650426E-03-3.14954895E-06 5.05413189E-10-3.01304621E-14 2! Vinoxy radical, CH2=CH-O -1.04779892E+03-6.10649981E+00 2.66873956E+00 9.62329538E-03 1.60617438E-05 3! CAS: 6912-06-7 -2.87681820E-08 1.25030066E-11 2.19438429E+02 1.25694476E+01 8.0 4! No ATcT value, G3B3 +- 8 kJ/mol CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2! Acetaldehyde -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3! CAS: 75-07-0 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 0.307 4! -165.374 +- 0.307 kJ/mol ATcT 31.01.2011 CH3CO IU2/03C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2! Acetyl radical CH3-C=O -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3! CAS: 3170-69-2 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 0.385 4! -9.678+- 0.385 kJ/mol ATcT 31.01.2011 CH3O2 T04/10C 1H 3O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2! Methylperoxide radical -1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3! CAS: 2143-58-0 -5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 CH3OOH A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2! Methylperoxide -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3! CAS: 3031-73-0 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 CH3O2H A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2! Methylperoxide -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3! CAS: 3031-73-0 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 CH3OCH3 T03/10C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2! Dimethyl ether -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3! CAS: 115-10-6 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4! -184.02 +-0.43 kJ/mol ATcT 10.05.2012 CH2CH2OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2! 2-Hydroxylethyl -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3! CAS: 4422-54-2 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4! -25.82+- 0.6 kJ/mol ATcT 10.05.2012 C2H4OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2! 2-Hydroxylethyl -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3! CAS: 4422-54-2 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4! -25.82+- 0.6 kJ/mol ATcT 10.05.2012 C2H5O2 C 2H 5O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.88872432e+00 1.35833179e-02-4.91116949e-06 7.92343362e-10-4.73525704e-14 2! Ethyl peroxy radical -7.44107388e+03-1.90789836e+01 4.50099327e+00 6.87965342e-03 4.74143971e-05 3! CAS: 3170-61-4 -6.92287127e-08 2.87395324e-11-5.39547911e+03 7.91490068e+00 4! No ATcT value C2H5OOH C 2H 6O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.58691079e+00 1.48603589e-02-5.29787964e-06 8.47317148e-10-5.03436325e-14 2! Ethyl hydroperoxide -2.44165900e+04-2.28310676e+01 4.14672004e+00 9.78668137e-03 4.91492257e-05 3! CAS: 3031-74-1 -7.42532076e-08 3.11169441e-11-2.20469219e+04 9.84024999e+00 4! -161.4 +- 1.2 kJ/mol ATcT 07.25.2023 C2H2OH SAND96C 2H 3O 1 G 200.000 6000.000 1000.00 1! From an old Sandia compilation; probably unreliable 5.72068430e+00 1.07041850e-02-5.03584940e-06 1.13244990e-09-1.00866210e-13 2! 1.31457740e+04-4.70817760e+00 8.14982820e-02 3.16406440e-02-3.40853610e-05 3! CAS: ? 1.89788380e-08-4.19501650e-12 1.43571330e+04 2.29089770e+01 4! Need update for the next FFCM version C2H3O A 1/05C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2! Oxirane (ethylene oxide) radical 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3! CAS: 31586-84-2 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4! No ATcT value, G3B3 +- 8 kJ/mol C2H3OH C 2H 4O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase 2016; H. Wang FFCM2 release 7.20200781e+00 9.59749604e-03-3.34348031e-06 5.28604398e-10-3.11832760e-14 2! Vinyl Alcohol -1.79990363e+04-1.34267646e+01 1.95966153e+00 2.01744811e-02-1.09658218e-06 3! CAS: 557-75-5 -1.62414813e-08 9.15736550e-12-1.64393370e+04 1.43785378e+01 4! -119.67 +- 0.50 kJ/mol ATcT 07.23.2023 C2H4O L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2! Oxirane, cyc-(CH2)2O, Ethylene oxide -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3! CAS: 75-21-8 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01 0.425 4! -52.681 +- 0.425 kJ/mol ATcT 31.01.2011 CH2OCH2 L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2! Oxirane, cyc-(CH2)2O, Ethylene oxide -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3! CAS: 75-21-8 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01 0.425 4! -52.681 +- 0.425 kJ/mol ATcT 31.01.2011 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2! Ethanol -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3! CAS: 64-17-5 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4! -234.56 +- 0.2 kJ/mol ATcT 10.05.2012 CH3CHOH T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2! 1-Hydroxylethyl -9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3! CAS: 2348-46-1 -4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4! -54.03 +- 4.0 kJ/mol ATcT 10.05.2012 CH3CH2O T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2! Ethyl oxide radical -4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3! CAS: 2154-50-9 -4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4! -13.6 +-4.0 kJ/mol ATcT 10.05.2012 CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2! CH2-O-CH3 radical -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3! CAS: 16520-04-0 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4! -2.8 +- 1.2 kcal/mol ATcT 10.05.2012 (from MacMillen Golden 1982) HCCOH T12/09C 2H 2O 1 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2! Ethynol, Hydroxyacetylene 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3! CAS: 32038-79-2 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.33 4! 92.7 +- 1.33 kJ/mol ATcT 31.01.2011 C3H8 g 2/00C 3H 8 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.66919760e+00 2.06108751e-02-7.36512349e-06 1.18434262e-09-7.06914630e-14 2! Propane -1.62754066e+04-1.31943379e+01 4.21093013e+00 1.70886504e-03 7.06530164e-05 3! CAS: 74-98-6 -9.20060565e-08 3.64618453e-11-1.43810883e+04 5.61004451e+00 4! -104.4+/-0.3 kJ/mol ATcT 07/16/2016 NC3H7 A 5/05C 3H 7 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.49636579e+00 1.77337992e-02-6.24898046e-06 9.95389495e-10-5.90199770e-14 2! n-Propyl 8.85973885e+03-8.56389710e+00 4.08211458e+00 5.23240341e-03 5.13554466e-05 3! CAS: 2143-61-5 -6.99343598e-08 2.81819493e-11 1.04074558e+04 8.39534919e+00 4! 100.98+/-0.47 kJ kJ/mol ATcT 07/16/2016 IC3H7 A 5/05C 3H 7 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 5.30597255e+00 1.89854588e-02-6.74315384e-06 1.07993730e-09-6.42785036e-14 2! i-Propyl 7.78748910e+03-2.23233935e+00 5.47421257e+00-8.42536682e-03 8.04607759e-05 3! CAS: 2025-55-0 -9.49287824e-08 3.59830971e-11 9.04939013e+03 3.40542323e+00 4! 88.70 +/- 0.44 kJ kJ/mol ATcT 07/16/2016 C3H6 g 2/00C 3H 6 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.03870234e+00 1.62963931e-02-5.82130800e-06 9.35936829e-10-5.58603143e-14 2! Propene -7.41715057e+02-8.43825992e+00 3.83464468e+00 3.29078952e-03 5.05228001e-05 3! CAS: 115-07-1 -6.66251176e-08 2.63707473e-11 7.88717123e+02 7.53408013e+00 4! 20.265+/-0.32 kJ/mol ATcT 07/16/2016 C3H5 T 5/14C 3H 5 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.74633155e+00 1.31071760e-02-4.60059113e-06 7.31029510e-10-4.32759674e-14 2! Allyl radical 1.70241431e+04-1.25248814e+01 1.65533607e+00 1.63688750e-02 2.10544223e-05 3! CAS: 1981-80-2 -4.24018394e-08 1.92638759e-11 1.88544047e+04 1.61040987e+01 4! 168.23+/-0.39 kJ/mol ATcT 07/25/2023 CH3CCH2 C 3H 5 G 300.000 3000.000 1000.00 1! This came from H. Wangs G2 calculation in the 90s 5.42555280e+00 1.55110720e-02-5.66783500e-06 7.92243880e-10-1.68780340e-14 2! Need replacement in FFCM-3 from Goos 2.78430270e+04-3.35271840e+00 1.73292090e+00 2.23946200e-02-5.14906110e-06 3! -6.75964660e-09 3.82532110e-12 2.90404980e+04 1.65688780e+01 4! AC3H4 L 8/89C 3H 4 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.31687220e+00 1.11337280e-02-3.96293780e-06 6.35642380e-10-3.78755400e-14 2! Allene 2.01174950e+04-1.09957660e+01 2.61304450e+00 1.21225750e-02 1.85398800e-05 3! CAS: 463-49-0 -3.45251490e-08 1.53350790e-11 2.15415670e+04 1.02261390e+01 4! 190.163+/-0.35 kJ/mol ATcT 07/16/2016 PC3H4 T 2/90C 3H 4 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.02524000e+00 1.13365420e-02-4.02233910e-06 6.43760630e-10-3.82996350e-14 2! Propyne 1.96209420e+04-8.60437850e+00 2.68038690e+00 1.57996510e-02 2.50705960e-06 3! CAS: 74-99-7 -1.36576230e-08 6.61542850e-12 2.08023740e+04 9.87693510e+00 4! 185.828+/-0.36 kJ ATcT 07/16/2016 C3H3 C 3H 3 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.14221880e+00 7.61902005e-03-2.67459950e-06 4.24914801e-10-2.51475415e-14 2! Propargyl radical 3.95634427e+04-1.25848435e+01 1.35110927e+00 3.27411223e-02-4.73827135e-05 3! CAS: 2932-78-7 3.76309808e-08-1.18540923e-11 4.07604783e+04 1.52058924e+01 4! 351.506+/-0.5 kJ/mol ATcT 07/16/2016 C2H5CHO C 3H 6O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.44085690e+00 1.77301764e-02-6.34081568e-06 1.02040803e-09-6.09461714e-14 2! Propionald -2.64722814e+04-1.44195446e+01 4.24529681e+00 6.68296706e-03 4.93337933e-05 3! CAS: 123-38-6 -6.71986124e-08 2.67262347e-11-2.46140007e+04 6.90738560e+00 4! -44.253+/-2 kcal/mol Burcats G3B3 method CH3COCH3 C 3H 6O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.29796974e+00 1.75656913e-02-6.31678065e-06 1.02025553e-09-6.10903592e-14 2! Acetone -2.95368927e+04-1.27591704e+01 5.55638920e+00-2.83863547e-03 7.05722951e-05 3! CAS: 67-64-1 -8.78130984e-08 3.40290951e-11-2.78325393e+04 2.31960221e+00 4! 214.814+/-0.26 kJ/mol ATcT 07/16/2016 CH3COCH2 C 3H 5O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.54410697e+00 1.43443222e-02-5.08381081e-06 8.13200521e-10-4.83673315e-14 2! 2-Oxopropyl -7.48672286e+03-1.14792587e+01 4.70187196e+00 5.51653762e-03 4.27505858e-05 3! CAS: 3122-07-4 -5.94680816e-08 2.40685378e-11-5.92845491e+03 7.12932590e+00 4! -33.34 kJ/mol AcTc unavailable Janoschek Rossi Int JCK 36 (2004),661 C2H3CHO C 3H 4O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.20654919e+00 1.28492916e-02-4.64285331e-06 7.51738738e-10-4.51298116e-14 2! 2-Propenal (acrolein) -1.15149341e+04-1.49881933e+01 4.69868861e+00 4.99965957e-03 4.38587397e-05 3! CAS: 107-02-8 -6.12883900e-08 2.48508985e-11-9.71862860e+03 7.29812046e+00 4! -68.065 kJ/mol Burcat G3B3 ATcT -65.6 +- 1.2 kJ/mol in need of update C3H5OH C 3H 6O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.72477114e+00 1.63942712e-02-5.90852993e-06 9.53262253e-10-5.70318010e-14 2! 2-Propen-1-ol -1.90496618e+04-1.97198674e+01 3.15011905e+00 1.28538274e-02 4.28438434e-05 3! CAS: 107-18-6 -6.67818707e-08 2.80408237e-11-1.66413668e+04 1.35066359e+01 4! -29.552+/-2 kcal/mol Goos G3B3 ATcT unavailable NC3H7O2 C 3H 7O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.24489759e+00 2.14800809e-02-7.69335773e-06 1.23945160e-09-7.40911693e-14 2! 1-Propylproxy -1.03653795e+04-2.20401438e+01 6.99488957e+00-7.50355088e-03 1.01250579e-04 3! CAS: ? -1.25012534e-07 4.84675978e-11-8.08354240e+03-2.03740242e+00 4! -10.15+/-2 kcal Burcat G3B3 ATcT unavailable NC3H7OOH C 3H 8O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 1.04115631e+01 2.13763889e-02-7.55819870e-06 1.20207180e-09-7.11798090e-14 2! 1-Propylproxide -2.73288446e+04-2.35428789e+01 7.08977756e+00-4.86163264e-03 1.03253531e-04 3! CAS: 6068-96-8 -1.33200956e-07 5.30799252e-11-2.48547556e+04 1.74859215e+00 4! -43.416+/-2. Kcal/mol Burcat G3B3 ATcT unavailable IC3H7O2 C 3H 7O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 1.19405543e+01 1.83233057e-02-6.60253757e-06 1.06426615e-09-6.35772707e-14 2! Iso-propylperoxy? -1.33370837e+04-3.57257224e+01 4.12005687e+00 1.69176962e-02 5.01416359e-05 3! CAS: 4399-86-4 -8.05117092e-08 3.39943315e-11-1.01460940e+04 1.00073971e+01 4! 15.550+/-2 kcal/mol Burcat G3B3 ATcT unavailable IC3H7OOH C 3H 8O 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 1.27454370e+01 1.99086003e-02-7.08133666e-06 1.13614316e-09-6.77390723e-14 2! Hydroperoxide, 1-methylethyl -3.04456915e+04-4.22378046e+01 3.00148276e+00 2.48858762e-02 4.19631776e-05 3! CAS: 3031-75-2 -7.66070730e-08 3.33976412e-11-2.67958187e+04 1.31195741e+01 4! -48.220+/-2 kcal/mol Burcat G3B3 ATcT unavailable C4H2 C 4H 2 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.65615648e+00 6.74465042e-03-2.36868410e-06 3.76553454e-10-2.22995205e-14 2! Diacetylene 5.22459295e+04-2.18462806e+01-5.02389168e-01 5.25164044e-02-9.29945578e-05 3! CAS: 460-12-8 8.17206506e-08-2.73537313e-11 5.38574848e+04 2.06780532e+01 4! 460.365 +/-0.85 kJ/mol ATcT 07/16/2016 NC4H3 C 4H 3 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.44631306e+00 9.07291526e-03-3.18681201e-06 5.06725048e-10-3.00149855e-14 2! E-1-butene-3-yne-1-yl radical 6.20007365e+04-1.77938854e+01 5.54263934e-01 3.86185425e-02-4.70818280e-05 3! CAS: ? 3.06240321e-08-7.90588421e-12 6.37974910e+04 2.10542043e+01 4! 543.13 kJ/mol Burcat G3B3 ATcT 544.59 +- 0.87 kJ/mol IC4H3 C 4H 3 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.51181244e+00 9.03337808e-03-3.17602594e-06 5.05276458e-10-2.99379699e-14 2! i-1-butene-3-yne-2-yl Radical 5.71046116e+04-1.51017769e+01 3.37964170e+00 2.70498840e-02-2.90761572e-05 3! CAS: ? 1.83027765e-08-4.81164203e-12 5.83688723e+04 1.05464883e+01 4! 501.82 kcal/mol Burcat G3B3 ATcT 497.44 +- 0.69 kJ/mol need update C4H4 C 4H 4 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.98456038e+00 1.20558816e-02-4.23587475e-06 6.73646140e-10-3.99059864e-14 2! Vinylacetylene 3.11993029e+04-1.67958975e+01 1.37368786e+00 2.88801256e-02-1.46863874e-05 3! CAS: -3.91045446e-09 4.78133572e-12 3.30633344e+04 1.75941274e+01 4! 287.86 kJ/mol Burcat G3B3 ATcT 289.50 +- 0.56 kJ/mol need update NC4H5 C 4H 5 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.11183574e+00 1.42276370e-02-5.02419535e-06 8.00816580e-10-4.75459802e-14 2! E-1,3-butadiene-1-yl radical 4.00134524e+04-1.52704514e+01 3.28605952e+00 1.43352325e-02 2.78456642e-05 3! CAS:? -4.84612551e-08 2.10628469e-11 4.19222504e+04 1.26653969e+01 4! 363.34 kJ/mol Burcat G3B3 ATcT 363.00 +- 0.87 KJ/MOL IC4H5 C 4H 5 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.58761100e+00 1.42683804e-02-5.04812095e-06 8.06555355e-10-4.79335634e-14 2! 1,3-Butadiene-2-yl radical 3.40836919e+04-1.96196761e+01 2.00881066e+00 2.50340684e-02 4.47930427e-06 3! CAS:? -2.63989791e-08 1.34432880e-11 3.62069792e+04 1.59913722e+01 4! 315.22 kJ/mol Burcat G3B3 ATcT 317.11 +- 0.75 kJ/mol update? C4H5-2 C 4H 5 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.62618778e+00 1.47321922e-02-5.22511622e-06 8.36085367e-10-4.97358383e-14 2! 2-Butayn-4-yl radical 3.33816425e+04-1.26664026e+01 4.41575788e+00 1.36823548e-02 1.76533170e-05 3! CAS: -3.06168262e-08 1.27850098e-11 3.47871254e+04 6.39669972e+00 4! 306.085 kJ/mol Burcat G3B3 ATcT 310.72 +- 0.67 kJ/mol Update? C4H6 C 4H 6 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.62637466e+00 1.72523403e-02-6.09184911e-06 9.70800102e-10-5.76169721e-14 2! 1,3-Butadiene 9.55306395e+03-1.48325259e+01 4.10599669e+00 5.05575563e-03 5.83885454e-05 3! CAS: 106-99-0 -8.05950198e-08 3.27447711e-11 1.15092468e+04 8.42978067e+00 4! 110.83 kJ/mol Burcat G3B3 ATcT 111.07 +- 0.32 kJ/mol Update? C4H612 C 4H 6 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.13872997e+00 1.68655431e-02-5.97324908e-06 9.54915173e-10-5.67693708e-14 2! 1,2-Butadiene 1.55467985e+04-1.77959041e+01 2.90828336e+00 1.79025349e-02 2.61486503e-05 3! CAS: 106-99-0 -4.81598832e-08 2.11295844e-11 1.75928783e+04 1.23118106e+01 4! 161.31 kJ/mol Burcat G3B3 ATcT 162.52 +- 0.43 kJ/mol Update? C4H6-2 C 4H 6 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.26055302e+00 1.80160845e-02-6.47062409e-06 1.04411453e-09-6.24741250e-14 2! 2-butyne 1.39644246e+04-1.29484347e+01 5.39211846e+00 2.98346178e-03 5.22542032e-05 3! -6.64726627e-08 2.56305331e-11 1.55148209e+04 1.71080366e+00 4! 146.31 kJ/mol Stull 69 ATcT 146.45 +- 0.46 kJ/mol C4H7 C 4H 7 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.08107449e+00 1.95526544e-02-6.93149115e-06 1.10889183e-09-6.59584410e-14 2! trans-1-Methylallyl 1.22822959e+04-1.67137903e+01 4.54746808e+00 4.63771460e-03 6.61340221e-05 3! CAS: 903583-91-5 -8.97456502e-08 3.61716165e-11 1.43843217e+04 7.30313471e+00 4! 136.323+/-8. kJ/mol Burcat G3B3? ATcT 136.10 +- 0.80 KJ/MOL IC4H7 C 4H 7 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.34970451e+00 1.92508033e-02-6.81360221e-06 1.08484853e-09-6.42422082e-14 2! 2-Methylallyl radical 1.24406647e+04-1.87060633e+01 2.38739541e+00 2.06784631e-02 2.89299685e-05 3! CAS: 15157-95-6 -5.37553477e-08 2.35670326e-11 1.47584145e+04 1.55529104e+01 4! 155.23 kJ/mol (0 K) Miller G3B3LYP ATcT 138.74 +- 0.78 kJ/mol (298 K) 155.86 kJ/mol (0 K) IC4H7-1 C 4H 7 G 300.000 5000.000 1000.00 1! Smith Calc./Est? 5.04034802e+00 2.73112013e-02-1.36251185e-05 3.39697382e-09-3.40445735e-13 2! 1,1-Dimethylvinyl radical 2.51955650e+04-5.19118835e-01 9.12464579e-01 3.88654394e-02-2.57575714e-05 3! CAS: ? 9.07760026e-09-1.33946902e-12 2.63701284e+04 2.08634918e+01 4! C4H81 C 4H 8 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.86795262e+00 2.24448843e-02-8.07705438e-06 1.30179988e-09-7.77958472e-14 2! 1-butene -4.23853340e+03-1.65662549e+01 5.13226136e+00 5.33862838e-03 6.02928960e-05 3! CAS: 106-98-9 -7.60364685e-08 2.87324693e-11-2.16718358e+03 3.82936810e+00 4! -0.031+/-0.47 kJ/mol ATcT 07/16/2016 C4H82 C 4H 8 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.89114667e+00 2.24970532e-02-8.12143779e-06 1.31273568e-09-7.84451632e-14 2! 2-butene -5.51643171e+03-1.70275827e+01 5.57278967e+00 3.76541017e-03 6.52226708e-05 3! CAS: 624-64-6 -8.30909522e-08 3.20311342e-11-3.60128327e+03 1.15381671e+00 4! -11.185+/-0.5 kJ/mol ATcT 07/16/2016 IC4H8 T05/09C 4H 8 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.94232121e+00 2.12900129e-02-7.61851464e-06 1.22641473e-09-7.32634442e-14 2! Iso-butene -6.67292929e+03-2.46775148e+01 3.30612340e+00 1.33377057e-02 5.65726066e-05 3! CAS: 115-11-7 -8.46898088e-08 3.52403438e-11-4.04128388e+03 9.92304633e+00 4! -17.574+/-0.52 kJ/mol ATcT 07/16/2016 NC4H9 C 4H 9 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 8.97401527e+00 2.39704154e-02-8.48703645e-06 1.35644127e-09-8.06234913e-14 2! 1-butyl butyl radical 5.19161526e+03-2.31075609e+01 4.73737837e+00 9.69051565e-03 6.63846383e-05 3! CAS: 2492-36-6 -9.24799302e-08 3.74006099e-11 7.57382332e+03 4.91063455e+00 4! 81.79+/-8.37 kJ/mol Rusic G3B3? ATcT 80.48 +- 0.70 kJ/mol update SC4H9 C 4H 9 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 7.72287211e+00 2.43427284e-02-8.65476475e-06 1.38712529e-09-8.26084187e-14 2! 2-butyl radical 4.15004489e+03-1.43949625e+01 5.42089393e+00-9.12146870e-04 8.84998581e-05 3! CAS: 2348-55-2 -1.12115531e-07 4.38222782e-11 6.28927311e+03 5.04210029e+00 4! 70.21+/-8.4 kJ/mol Burcat G3B3 ATcT 66.51 +- 0.85 kJ/mol update IC4H9 C 4H 9 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.61250942e+00 2.28581786e-02-8.06391309e-06 1.28556553e-09-7.62730799e-14 2! Iso-butyl radical 4.15218608e+03-2.66485099e+01 3.34476784e+00 2.31869650e-02 3.28261040e-05 3! CAS: 65114-21-8 -5.96398514e-08 2.58980820e-11 6.66201200e+03 9.68860372e+00 4! 73.78 +/-3. kJ/mol Burcat G3B3 ATcT 73.22 +- 0.9 kJ/mol update TC4H9 C 4H 9 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 6.72557390e+00 2.53649194e-02-9.05306262e-06 1.45474620e-09-8.67934112e-14 2! Tert-butyl radical 2.57430692e+03-8.89920414e+00 6.45910754e+00-1.02015930e-02 1.06310577e-04 3! CAS: 2348-55-2 -1.25717030e-07 4.75543216e-11 4.43420391e+03 1.30648608e+00 4! 55.04 kJ/mol Burcat G3B3 ATcT 50.02 +- 0.76 kJ/mol update C4H10 C 4H 10 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.44547835e+00 2.57856620e-02-9.23613194e-06 1.48631762e-09-8.87891206e-14 2! N-butane -2.01383773e+04-2.63477585e+01 6.14474013e+00 1.64500242e-04 9.67848789e-05 3! CAS: 106-97-8 -1.25486208e-07 4.97846257e-11-1.75989467e+04-1.08058878e+00 4! -125.852+/-0.37 kJ/mol ATcT -125.64 +- 0.24 kJ/mol 2023 IC4H10 C 4H 10 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.76991697e+00 2.54997141e-02-9.14142587e-06 1.47328201e-09-8.80799697e-14 2! Iso-butane -2.14052667e+04-3.00329670e+01 4.45479140e+00 8.26058864e-03 8.29886433e-05 3! CAS: 75-28-5 -1.14647616e-07 4.64569994e-11-1.84593929e+04 4.92740653e+00 4! -134.648+/-0.63 kJ/mol Chen 1974 ATcT -134.48 +- 0.28 kJ/mol 2023 H2C4O C 4H 2O 1 G 300.000 5000.000 1000.00 1! Wangs 07 calculation needs update 8.42921830e+00 1.05027010e-02-4.20668360e-06 7.11849020e-10-3.57966020e-14 2! 2.29078070e+04-1.65119970e+01 3.18119000e+00 2.98407520e-02-3.28324090e-05 3! 2.06318130e-08-5.42005980e-12 2.41255760e+04 9.42101000e+00 4! CH2CHCHCHO C 4H 5O 1 G 300.000 5000.000 1392.00 1! An old group additivity estimate - update 1.25514754e+01 1.22521948e-02-4.22382101e-06 6.59184896e-10-3.83818826e-14 2! -4.25349795e+03-4.02864145e+01 1.74191343e+00 3.97229536e-02-3.20061901e-05 3! 1.38227925e-08-2.46272017e-12-6.64428100e+02 1.70762023e+01 4! CH3CHCHCO C 4H 5O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.18017936e+00 1.57953829e-02-5.67758392e-06 9.12744142e-10-5.43932619e-14 2! 2-Ethyl Ketene Radical 4.08859688e+03-1.69925107e+01 6.24331617e+00 9.70875403e-03 3.13675787e-05 3! CAS: ? -4.51741386e-08 1.80108189e-11 5.62906522e+03 1.70466029e+00 4! 16.133 kcal/mol Good G3B3 CH3CHCHCHO C 4H 6O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.52747356e+00 1.86044436e-02-6.67091878e-06 1.07555931e-09-6.43292845e-14 2! trans Crotonaldehyde -1.68016775e+04-2.45930087e+01 4.53926205e+00 1.18589315e-02 4.70236194e-05 3! CAS: 4170-30-3 -6.91988732e-08 2.82492887e-11-1.44330048e+04 6.10898503e+00 4! 101.94+/-0.49 kJ/mol Steele 2002, ATcT unavailable? C3H7CHO C 4H 8O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 1.02351219e+01 2.32201057e-02-8.46144199e-06 1.37589764e-09-8.27046434e-14 2! n-Butanal -3.00345804e+04-2.82583105e+01 5.30068149e+00 5.00213349e-03 8.12219686e-05 3! CAS: 123-72-8 -1.07815910e-07 4.25781054e-11-2.71198341e+04 4.93592991e+00 4! -206.13+/-32 kJ/mol Burcat G3B3 ATcT -205.67 +- 0.85 kJ/mol update IC3H7CHO C 4H 8O 1 G 300.000 5000.000 1391.00 1! An old group additivity estimate - update 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! C2H5COCH3 C 4H 8O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 9.29655016e+00 2.29172746e-02-8.22048591e-06 1.32404838e-09-7.91751980e-14 2! 2-butanone -3.34442311e+04-2.04993263e+01 6.61978185e+00 8.51847835e-03 5.10322077e-05 3! CAS: 78-93-3 -6.58433042e-08 2.49110484e-11-3.15251691e+04-1.09485469e+00 4! -239.79+/-8.2 kJ/mol Burcat G3B3 ATcT -238.32 +- 0.79 kJ/mol C2H3COCH3 C 4H 6O 1 G 200.000 6000.000 1000.00 1! Goos-Burcat-Ruscic-thermodatabase; H. Wang FFCM2 release 1.12344400e+01 1.66857869e-02-5.99141532e-06 9.66147739e-10-5.78333791e-14 2! cis-methyl vinyl ketone -1.89013763e+04-3.34159921e+01 2.98852451e+00 2.04971182e-02 3.56246580e-05 3! CAS: 78-94-4 -6.38395109e-08 2.75663362e-11-1.57565701e+04 1.36212503e+01 4! -114.35+/-8. kJ/mol Burcat G3B3 ATcT -109.9 +- 1.6 kJ/mol END