! Title: Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm ! Authors: Daniel P. Zaleski, Raghu Sivaramakrishnan, Hailey R. Weller, Nathan A. Seifert, David H. Bross, ! Branko Ruscic, Kevin B. Moore III, Sarah N. Elliott, Andreas V. Copan, Lawrence B. Harding, ! Stephen J. Klippenstein, Robert W. Field, and Kirill Prozument ! Journal of the American Chemical Society, 2021. THERMO 300.000 1000.000 6000.000 HE 120186HE 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 ! N2 121286N 2 G 0300.00 5000.00 1000.00 1 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 -0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 ! !------------------------------------------------------------------------------- ! C ATcT H 0 C 1 N 0 G 200.0 6000.0 1000.0 1 2.60606232E+00-1.96383356E-04 1.06809376E-07-1.64079440E-11 8.15420704E-16 2 8.54367325E+04 4.18933272E+00 2.55136372E+00-2.99924902E-04 6.79031596E-07 3 -6.75574252E-10 2.45999647E-13 8.54682159E+04 4.54303369E+00 4 ! CH ATcT H 1 C 1 N 0 G 200.0 6000.0 1000.0 1 2.74987659E+00 1.36247480E-03-2.71160314E-07 2.47827430E-11-1.18067252E-15 2 7.09050293E+04 6.13976540E+00 3.49600434E+00 2.77422539E-04-1.57433109E-06 3 3.07037228E-09-1.40467493E-12 7.06551194E+04 2.05801218E+00 4 ! CH2 ATcT H 2 C 1 N 0 G 200.0 6000.0 1000.0 1 2.54171353E+00 4.47169817E-03-1.13837145E-06 1.54362863E-10-8.25275838E-15 2 4.62537723E+04 7.93311199E+00 3.73295778E+00 1.26478679E-03 2.84164313E-06 3 -3.19984892E-09 1.38161158E-12 4.58998923E+04 1.69179685E+00 4 ! CH2(S) ATcT H 2 C 1 N 0 G 200.0 6000.0 1000.0 1 2.86929972E+00 3.39755453E-03-1.00599517E-06 1.50562159E-10-8.61233841E-15 2 5.06291349E+04 5.53161061E+00 4.18487762E+00-2.16395825E-03 7.68520109E-06 3 -5.98240693E-09 1.67909536E-12 5.03929487E+04-7.17768825E-01 4 C2H H 1 C 2 O 0 G 200.0 3000.0 1000.0 1 3.75153146E+00 3.75355191E-03-1.71847869E-06 3.92524609E-10-3.60771826E-14 2 6.71091665E+04 3.86177448E+00 3.62688051E+00 1.01100003E-02-2.25673603E-05 3 2.42898759E-08-9.31634424E-12 6.68869361E+04 3.14510820E+00 4 C2H2 H 2 C 2 O 0 G 200.0 3000.0 1000.0 1 4.05742961E+00 6.05957017E-03-2.55491758E-06 5.30002005E-10-4.39377298E-14 2 2.58365255E+04-8.84262942E-01 8.64023189E-01 2.15995561E-02-3.00300605E-05 3 2.15363169E-08-5.92168911E-12 2.63422916E+04 1.38399256E+01 4 CH2C H 2 C 2 O 0 G 200.0 3000.0 1000.0 1 3.52929569E+00 6.70499004E-03-3.10213333E-06 7.02248316E-10-6.31151710E-14 2 4.82119076E+04 4.80163790E+00 3.46255930E+00 7.13132584E-03-3.42302378E-06 3 2.24301590E-10 3.76122596E-13 4.82040787E+04 5.04625210E+00 4 C2H3 H 3 C 2 O 0 G 200.0 3000.0 1000.0 1 3.23498799E+00 1.00186871E-02-4.55074592E-06 1.00461925E-09-8.76430659E-14 2 3.41691357E+04 6.58471009E+00 2.85443578E+00 4.75836569E-03 1.80940799E-05 3 -2.82523029E-08 1.21653268E-11 3.44952099E+04 9.84044501E+00 4 CH2OH H 3 C 1 O 1 G 200.0 3000.0 1000.0 1 4.46231249E+00 7.36631141E-03-2.98571611E-06 5.86553779E-10-4.53273657E-14 2 -3.79694701E+03 1.51393750E+00 4.08920649E+00 1.76204537E-03 2.03332752E-05 3 -2.88073830E-08 1.20069902E-11-3.45668440E+03 4.82093237E+00 4 CHCHOH H 3 C 2 O 1 G 200.0 3000.0 1000.0 1 8.51857227E+00 5.78657814E-03-2.04179011E-06 3.26941186E-10-1.81221891E-14 2 1.24711304E+04-1.96767610E+01 1.20387338E+00 2.32941538E-02-3.70046053E-06 3 -2.16775164E-08 1.34521291E-11 1.43919958E+04 1.81404048E+01 4 CH3CH2O H 5 C 2 O 1 G 200.0 3000.0 1000.0 1 3.41088603E+00 2.00421401E-02-9.81585800E-06 2.32924130E-09-2.17539609E-13 2 -3.44029608E+03 8.30484789E+00 4.65518204E+00 3.67636346E-03 3.77563653E-05 3 -5.02756278E-08 1.99365869E-11-3.23871953E+03 4.78564533E+00 4 CH2CH2OH H 5 C 2 O 1 G 200.0 3000.0 1000.0 1 4.57120286E+00 1.69102283E-02-7.80070344E-06 1.76404274E-09-1.58511999E-13 2 -5.13669913E+03 3.96012080E+00 4.97436881E+00 7.79510236E-03 2.14027676E-05 3 -3.18909090E-08 1.30049287E-11-4.93574267E+03 3.61599656E+00 4 CH3CHOH H 5 C 2 O 1 G 200.0 3000.0 1000.0 1 4.47526705E+00 1.71732695E-02-7.96309840E-06 1.80336068E-09-1.61822914E-13 2 -9.03563932E+03 3.50393420E+00 4.90188130E+00 2.20897251E-03 4.13987202E-05 3 -5.55440042E-08 2.23614061E-11-8.60184919E+03 4.32535611E+00 4 CH3CH2CHOH H 7 C 3 O 1 G 200.0 3000.0 1000.0 1 5.57435776E+00 2.54233367E-02-1.20266113E-05 2.77260725E-09-2.52771351E-13 2 -1.21708810E+04 8.09801078E-02 5.19613442E+00 9.68758216E-03 4.67507423E-05 3 -6.85477320E-08 2.84041922E-11-1.14185394E+04 5.64993765E+00 4 CH3CH(OH)CH2 H 7 C 3 O 1 G 200.0 3000.0 1000.0 1 6.37566107E+00 2.41151246E-02-1.12544941E-05 2.57111115E-09-2.33078473E-13 2 -1.05118586E+04-4.32024366E+00 4.35704920E+00 2.25954618E-02 1.12530390E-05 3 -3.13049712E-08 1.46737455E-11-9.74827050E+03 7.45505092E+00 4 !CH2CHOH 0C 2O 1H 4 0G 500.000 2500.000 1000.00 0 1 ! 0.51035565E+01 0.13601888E-01-0.63205609E-05 0.14714006E-08-0.13892731E-12 2 !-0.17204624E+05-0.18053199E+01 0.24472714E+00 0.33922763E-01-0.38558817E-04 3 ! 0.24420604E-07-0.63119208E-11-0.16262849E+05 0.21450051E+02 4 ****AUTOMATED THERMOCHEMISTRY SJK ! vib model: harm ! tors model: 1dhr ! sym model: sampling ! energy level: 1.69 x RRccsd(t)-f12/cc-pvqz-f12//RUb2plypd3/cc-pvtz + -0.69 x RRccsd(t)-f12/cc-pvtz-f12//RUb2plypd3/cc-pvtz ! tors level: RUb2plypd3/cc-pvtz//RUb2plypd3/cc-pvtz ! CBH2 as reference ! Hf(0 K) = 23.01,Hf(298 K) = 22.43 kcal/mol HCCOH H 2C 2O 1 N 0G 200.000 3000.000 1000.00 1 5.60482177E+00 6.89092247E-03-2.90688012E-06 6.07781052E-10-5.10337244E-14 2 9.25749214E+03-4.26305730E+00 1.77748186E+00 2.54379864E-02-3.71416824E-05 3 2.89852565E-08-8.91343094E-12 9.90101140E+03 1.35020482E+01 4 ! Hf(0 K) = -5.46,Hf(298 K) = -10.37 kcal/mol CH3CHOCH3 H 7C 3O 1 N 0G 200.0 3000.0 1000.0 1 4.23143268E+00 2.80161421E-02-1.35522836E-05 3.19048984E-09-2.96441052E-13 2 -7.86593588E+03 4.54742625E+00 3.69086038E+00 1.60414513E-02 3.37933936E-05 3 -5.52725292E-08 2.33361639E-11-7.23067681E+03 1.01629414E+01 4 ! Hf(0 K) = 0.45,Hf(298 K) = -3.90 kcal/mol CH2CHOHCH3 H 7C 3O 1 N 0G 200.0 3000.0 1000.0 1 5.96333037E+00 2.42458793E-02-1.12035852E-05 2.53864193E-09-2.28529187E-13 2 -4.93707256E+03-1.84993351E+00 5.21260882E+00 1.55909952E-02 2.61120240E-05 3 -4.45711778E-08 1.89712870E-11-4.35995365E+03 4.23626596E+00 4 ! Hf(0 K) = -26.90,Hf(298 K) = -29.45 kcal/mol CH2CHOH H 4C 2O 1 N 0G 200.0 3000.0 1000.0 1 5.63057860E+00 1.28474300E-02-5.79885573E-06 1.29189634E-09-1.14917698E-13 2 -1.72774117E+04-5.14798266E+00 1.39117501E+00 2.29843220E-02-6.52871084E-06 3 -1.17275445E-08 7.73688990E-12-1.61786703E+04 1.67416772E+01 4 ! Hf(0 K) = 7.41,Hf(298 K) = 1.53 kcal/mol CH3CCH3OCH3 H 9C 4O 1 N 0G 200.0 3000.0 1000.0 1 4.78103825E+00 3.61942968E-02-1.77412662E-05 4.21958381E-09-3.95194419E-13 2 -2.33688023E+03 4.73063853E+00 6.99205514E+00 1.10765322E-02 5.22290120E-05 3 -7.09335685E-08 2.76944274E-11-2.14207716E+03-2.38125418E+00 4 ! Hf(0 K) = -30.34,Hf(298 K) = -35.91 kcal/mol CH2CCH3OCH3 H 8C 4O 1 N 0G 200.0 3000.0 1000.0 1 8.49875842E+00 2.91913242E-02-1.44898279E-05 3.51676875E-09-3.36897829E-13 2 -2.26397664E+04-1.99169072E+01 5.59185537E+00 3.99400518E-03 9.14575850E-05 3 -1.24101358E-07 4.94380383E-11-2.05004637E+04 2.48252197E+00 4 ! Hf(0 K) = 0.60,Hf(298 K) = -6.07 kcal/mol CH3COCH3CH3 H 9C 4O 1 N 0G 200.0 3000.0 1000.0 1 -1.85733660E+00 5.23801050E-02-2.82963857E-05 7.11659479E-09-6.87027514E-13 2 -4.40276604E+03 3.52052423E+01 3.31711302E+00 2.34813989E-02 3.93500721E-05 3 -6.43296870E-08 2.68370530E-11-5.31992753E+03 1.14712949E+01 4 ! Hf(0 K) = -3.14,Hf(298 K) = -8.90 kcal/mol CH3CH2COHCH3 H 9C 4O 1 N 0G 200.0 3000.0 1000.0 1 6.50852061E+00 3.32106018E-02-1.58940182E-05 3.71246544E-09-3.42932666E-13 2 -8.08525893E+03-3.26266449E+00 6.80221771E+00 1.27535854E-02 5.40425569E-05 3 -7.82168009E-08 3.18130778E-11-7.41152507E+03-5.31970557E-01 4 ! Hf(0 K) = 0.44,Hf(298 K) = -5.40 kcal/mol CH2COH(CH3)2 H 9C 4O 1 N 0G 200.0 3000.0 1000.0 1 8.03032679E+00 3.10241224E-02-1.43996393E-05 3.27607562E-09-2.95988135E-13 2 -6.67312869E+03-1.32372799E+01 3.82032679E+00 3.80417797E-02-4.23704830E-06 3 -2.26274805E-08 1.26373197E-11-5.47026020E+03 9.14660879E+00 4 ! Hf(0 K) = -51.38,Hf(298 K) = -56.55 kcal/mol CH3CH2CCH3O H 8C 4O 1 N 0G 200.0 3000.0 1000.0 1 3.77034810E+00 3.47195680E-02-1.71113498E-05 4.09093113E-09-3.84927498E-13 2 -3.12024584E+04 9.43581057E+00 7.50835792E+00 1.23160690E-03 6.89249700E-05 3 -8.41614287E-08 3.15810638E-11-3.12053693E+04-4.48968984E+00 4 ! Hf(0 K) = -38.97,Hf(298 K) = -44.42 kcal/mol CH3CH2COHCH2 H 8C 4O 1 N 0G 200.0 3000.0 1000.0 1 8.21141744E+00 2.81402896E-02-1.32599794E-05 3.06083064E-09-2.80237649E-13 2 -2.63948642E+04-1.57311762E+01 1.14157023E+00 4.36038007E-02-9.05180125E-06 3 -2.55178366E-08 1.56965875E-11-2.45101968E+04 2.10700142E+01 4 ! Hf(0 K) = -40.67,Hf(298 K) = -46.02 kcal/mol CH3CHC(OH)CH3 H 8C 4O 1 N 0G 200.0 3000.0 1000.0 1 5.66372135E+00 3.19373542E-02-1.52887399E-05 3.57462373E-09-3.30637539E-13 2 -2.64425367E+04-1.98725979E+00 4.58246470E+00 2.14794122E-02 2.99742813E-05 3 -5.29304743E-08 2.24506379E-11-2.56499634E+04 6.44794182E+00 4 ! Hf(0 K) = 1.07,Hf(298 K) = -3.99 kcal/mol CH2C(CH3)2 H 8C 4O 0 N 0G 200.0 3000.0 1000.0 1 2.79824058E+00 3.27654870E-02-1.58177767E-05 3.71706979E-09-3.44809976E-13 2 -4.37832369E+03 9.72368827E+00 4.03178603E+00 1.31674639E-02 4.35444072E-05 3 -6.29042474E-08 2.52788009E-11-4.06964511E+03 6.92079238E+00 4 ! Hf(0 K) = 1.04,Hf(298 K) = -4.14 kcal/mol CH3C(OH)(O)CH3 H 7C 3O 2 N 0G 200.0 3000.0 1000.0 1 8.49623037E+00 2.50843559E-02-1.17678658E-05 2.70611923E-09-2.46958168E-13 2 -6.03127234E+03-1.65130633E+01 2.58453215E+00 3.67351420E-02-3.71258771E-06 3 -2.65529014E-08 1.52176964E-11-4.40823564E+03 1.45319193E+01 4 ! Hf(0 K) = -36.37,Hf(298 K) = -41.60 kcal/mol OHCH2C(OH)CH3 H 7C 3O 2 N 0G 200.0 3000.0 1000.0 1 1.73198247E+01 1.20808567E-02-4.62212363E-06 8.69445996E-10-6.52203809E-14 2 -2.79554728E+04-6.57879139E+01 4.57916612E+00 6.58100921E-03 1.20841494E-04 3 -1.89498562E-07 8.30796754E-11-2.33230737E+04 7.65925485E+00 4 ! Hf(0 K) = 0.88,Hf(298 K) = -3.94 kcal/mol CH2C(OH)2CH3 H 7C 3O 2 N 0G 200.0 3000.0 1000.0 1 1.38506640E+01 1.59826509E-02-6.24105960E-06 1.18456885E-09-8.86973922E-14 2 -7.23678877E+03-4.43924705E+01-1.18501348E+00 7.45305324E-02-8.59124920E-05 3 4.34973889E-08-6.24228902E-12-4.26539455E+03 2.81922695E+01 4 ! Hf(0 K) = -99.06,Hf(298 K) = -102.35 kcal/mol OHC(O)CH3 H 4C 2O 2 N 0G 200.0 3000.0 1000.0 1 2.79648340E+00 2.38401020E-02-1.31594986E-05 3.40795447E-09-3.39768460E-13 2 -5.35393658E+04 1.12907002E+01 3.15630833E+00 1.01256511E-02 3.01717997E-05 3 -4.47784905E-08 1.78700042E-11-5.30810747E+04 1.23636245E+01 4 ! Hf(0 K) = -73.72,Hf(298 K) = -78.13 kcal/mol OHCHC(OH)CH3 H 6C 3O 2 N 0G 200.0 3000.0 1000.0 1 9.02321154E+00 2.35354286E-02-1.22692732E-05 3.11680175E-09-3.10418583E-13 2 -4.36673380E+04-2.10519540E+01 3.92765581E+00 2.25224553E-02 2.42751793E-05 3 -4.77533453E-08 2.01238050E-11-4.16160878E+04 8.73580486E+00 4 ! Hf(0 K) = -84.10,Hf(298 K) = -88.66 kcal/mol OHCH2C(O)CH3 H 6C 3O 2 N 0G 200.0 3000.0 1000.0 1 9.43065109E+00 2.22383376E-02-1.13306042E-05 2.80492397E-09-2.72603935E-13 2 -4.91923170E+04-2.30633154E+01 5.75164885E+00-2.30031335E-03 1.01787116E-04 3 -1.38989166E-07 5.66214194E-11-4.68801781E+04 3.37131358E+00 4 ! Hf(0 K) = -70.06,Hf(298 K) = -74.52 kcal/mol OHCH2C(OH)CH2 H 6C 3O 2 N 0G 200.0 3000.0 1000.0 1 1.07337424E+01 1.96638008E-02-9.62840398E-06 2.31917360E-09-2.21288533E-13 2 -4.21978845E+04-2.91469081E+01 1.80353829E+00 3.57366306E-02 3.71655186E-06 3 -3.89900520E-08 2.06003556E-11-3.95894363E+04 1.83597799E+01 4 ! Hf(0 K) = -72.59,Hf(298 K) = -75.59 kcal/mol CH2C(OH)2 H 4C 2O 2 N 0G 200.0 3000.0 1000.0 1 9.13840624E+00 1.11554517E-02-4.78801569E-06 1.02409214E-09-8.82215434E-14 2 -4.16289707E+04-2.19286471E+01 7.96116957E-01 3.69268016E-02-2.72530558E-05 3 7.54662333E-10 5.21718772E-12-3.96777341E+04 1.99224735E+01 4 !!!BRANKO THERMO NOV19 ! Ar ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit NOV19 AR ATcT3EAR 1 0 0 0G 200.00 3000.00 1000.00 1 2.49989176E+00 1.56134837E-07-7.76108557E-11 1.52928085E-14-1.05304493E-18 2 -7.45328403E+02 4.38029835E+00 2.49988611E+00 2.13037960E-07 8.97320772E-10 3 -2.31395752E-12 1.30201393E-15-7.45354481E+02 4.38024367E+00 4 ! H ATcT ver. 1.122, DHf298 = 217.998 ± 0.000 kJ/mol - fit NOV19 H ATcT3EH 1 0 0 0G 200.00 3000.00 1000.00 1 2.49985211E+00 2.34582548E-07-1.16171641E-10 2.25708298E-14-1.52992005E-18 2 2.54738024E+04-4.45864645E-01 2.49975925E+00 6.73824499E-07 1.11807261E-09 3 -3.70192126E-12 2.14233822E-15 2.54737665E+04-4.45574009E-01 4 ! H2 ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit NOV19 H2 ATcT3EH 2 0 0 0G 200.00 3000.00 1000.00 1 2.90207649E+00 8.68992581E-04-1.65864430E-07 1.90851899E-11-9.31121789E-16 2 -7.97948726E+02-8.45591320E-01 2.37694204E+00 7.73916922E-03-1.88735073E-05 3 1.95517114E-08-7.17095663E-12-9.21173081E+02 5.47184736E-01 4 ! CH3C(O)CH3 ATcT ver. 1.122, DHf298 = -216.96 ± 0.27 kJ/mol - fit NOV19 CH3COCH3 ATcT3EC 3H 6O 1 0G 200.00 3000.00 1000.00 1 7.10050738E+00 1.79271157E-02-6.24279892E-06 1.00389087E-09-6.00381894E-14 2 -2.97546805E+04-1.19513402E+01 5.03887838E+00 2.85364765E-04 6.32919586E-05 3 -8.01958993E-08 3.13083744E-11-2.80241635E+04 4.38875414E+00 4 ! CH3C(OH)CH2 ATcT ver. 1.122, DHf298 = -168.34 ± 0.72 kJ/mol - fit NOV19 CH2COHCH3 ATcT3EC 3H 6O 1 0G 200.00 3000.00 1000.00 1 9.43208049E+00 1.56151658E-02-5.33831232E-06 8.53112609E-10-5.07416510E-14 2 -2.44589752E+04-2.47791367E+01 1.44285309E+00 3.40067464E-02-1.39891574E-05 3 -6.69297126E-09 5.74383416E-12-2.20543173E+04 1.74090504E+01 4 ! CH3C(OH)CH3 ATcT ver. 1.122, DHf298 = -96.55 ± 0.92 kJ/mol - fit NOV19 CH3COHCH3 ATcT3EC 3H 7O 1 0G 200.00 3000.00 1000.00 1 8.95056304E+00 1.87610221E-02-6.27366774E-06 1.00611822E-09-5.98511104E-14 2 -1.58302777E+04-1.92060988E+01 6.14945678E+00 6.36343832E-03 5.11456651E-05 3 -6.83637603E-08 2.70893846E-11-1.40575347E+04 1.67158989E-01 4 ! CH3C(O)CH2 ATcT ver. 1.122, DHf298 = -32.15 ± 0.67 kJ/mol - fit NOV19 CH2COCH3 ATcT3EC 3H 5O 1 0G 200.00 3000.00 1000.00 1 8.15597737E+00 1.49998968E-02-5.34667148E-06 8.83103583E-10-5.33244276E-14 2 -7.68608547E+03-1.66207897E+01 2.24344632E+00 2.13318877E-02 1.14976651E-05 3 -3.05193002E-08 1.40852829E-11-5.53144927E+03 1.64001847E+01 4 ! CH2C(OH)CH2 ATcT ver. 1.122, DHf298 = -9.6 ± 1.2 kJ/mol - fit NOV19 CH2COHCH2 ATcT3EC 3H 5O 1 0G 200.00 3000.00 1000.00 1 9.89279098E+00 1.33582197E-02-4.25274822E-06 6.74125371E-10-3.97648655E-14 2 -5.33829568E+03-2.61613430E+01-7.00285358E-01 4.66435142E-02-4.02755785E-05 3 1.35737589E-08 3.91213671E-13-2.69136060E+03 2.73315342E+01 4 ! CH3C(OH)CH ATcT ver. 1.122, DHf298 = 90.08 ± 0.86 kJ/mol - fit NOV19 CHCOHCH3 ATcT3EC 3H 5O 1 0G 200.00 3000.00 1000.00 1 1.22213323E+01 9.33829838E-03-2.91997493E-06 4.62427871E-10-2.34278481E-14 2 6.23513604E+03-3.71889947E+01 1.07573373E+00 4.11655736E-02-2.06698230E-05 3 -1.80333602E-08 1.55405317E-11 8.89486815E+03 1.91239944E+01 4 ! CH3C(OH)CH ATcT ver. 1.122, DHf298 = 89.22 ± 0.86 kJ/mol - fit NOV19 ! CH4 ATcT ver. 1.122, DHf298 = -74.527 ± 0.047 kJ/mol - fit NOV19 CH4 ATcT3EC 1H 4 0 0G 200.00 3000.00 1000.00 1 1.68377091E+00 1.00130251E-02-3.31267639E-06 5.30233546E-10-3.13372430E-14 2 -1.00197414E+04 9.71477402E+00 5.00701913E+00-1.26484158E-02 4.66821073E-05 3 -4.59210565E-08 1.57633618E-11-1.02233144E+04-4.04227377E+00 4 ! CH3 ATcT ver. 1.122, DHf298 = 146.450 ± 0.052 kJ/mol - fit NOV19 CH3 ATcT3EC 1H 3 0 0G 200.00 3000.00 1000.00 1 2.92198336E+00 5.37478625E-03-1.99748367E-06 2.97584806E-10-1.71860088E-14 2 1.65538160E+04 5.25396822E+00 3.61264389E+00 3.09209041E-03 9.25474611E-07 3 -1.65776770E-09 6.07243533E-13 1.63941362E+04 1.79994780E+00 4 ! CH3CH3 ATcT ver. 1.122, DHf298 = -84.02 ± 0.12 kJ/mol - fit NOV19 C2H6 ATcT3EC 2H 6 0 0G 200.00 3000.00 1000.00 1 3.97869303E+00 1.54586738E-02-5.37526584E-06 8.59586664E-10-5.11297726E-14 2 -1.24576597E+04-6.27169623E-01 4.14633324E+00-4.42384448E-03 5.70675847E-05 3 -6.76419283E-08 2.57224127E-11-1.15276541E+04 3.26635850E+00 4 ! CH3CH2 ATcT ver. 1.122, DHf298 = 120.07 ± 0.24 kJ/mol - fit NOV19 C2H5 ATcT3EC 2H 5 0 0G 200.00 3000.00 1000.00 1 4.17662522E+00 1.24531741E-02-4.27170545E-06 6.79475100E-10-4.02652588E-14 2 1.22724910E+04 1.05148098E+00 4.13287646E+00-2.69424433E-03 4.53844127E-05 3 -5.52241371E-08 2.13983960E-11 1.30260804E+04 4.94791818E+00 4 ! CH2CH2 ATcT ver. 1.122, DHf298 = 52.34 ± 0.12 kJ/mol - fit NOV19 C2H4 ATcT3EC 2H 4 0 0G 200.00 3000.00 1000.00 1 3.99467402E+00 1.04110498E-02-3.59331767E-06 5.70547906E-10-3.37522196E-14 2 4.24516269E+03-2.69908629E-01 3.74795737E+00-5.94625778E-03 5.29499865E-05 3 -6.50217702E-08 2.56192859E-11 5.09023696E+03 4.97085155E+00 4 ! CH3CCH ATcT ver. 1.122, DHf298 = 185.48 ± 0.21 kJ/mol - fit NOV19 CH3CCH ATcT3EC 3H 4 0 0G 200.00 3000.00 1000.00 1 5.76118729E+00 1.06549019E-02-4.03472341E-06 6.42637845E-10-3.79931786E-14 2 1.97947265E+04-6.79355659E+00 2.79040183E+00 1.58229053E-02-2.68209149E-06 3 -6.69345036E-09 3.74824508E-12 2.08074073E+04 9.38238602E+00 4 ! CH2CCH2 ATcT ver. 1.122, DHf298 = 189.90 ± 0.23 kJ/mol - fit NOV19 CH2CCH2 ATcT3EC 3H 4 0 0G 200.00 3000.00 1000.00 1 6.20223817E+00 1.14281311E-02-3.85473188E-06 6.28673984E-10-3.69957376E-14 2 2.00177568E+04-1.03828970E+01 2.42829536E+00 1.35619629E-02 1.51152995E-05 3 -3.06964806E-08 1.39582386E-11 2.14336817E+04 1.10106387E+01 4 ! CH3CHCH2 ATcT ver. 1.122, DHf298 = 19.95 ± 0.19 kJ/mol - fit NOV19 CH3CHCH2 ATcT3EC 3H 6 0 0G 200.00 3000.00 1000.00 1 5.86821746E+00 1.72720837E-02-5.63824536E-06 9.19824260E-10-5.46749283E-14 2 -7.39295561E+02-7.64989641E+00 3.58636952E+00 5.40271723E-03 4.73913398E-05 3 -6.32502005E-08 2.52369791E-11 7.84882603E+02 8.53421932E+00 4 ! CH3CHO ATcT ver. 1.122, DHf298 = -165.61 ± 0.23 kJ/mol - fit NOV19 CH3CHO ATcT3EC 2H 4O 1 0G 200.00 3000.00 1000.00 1 5.12417589E+00 1.22319152E-02-4.21160926E-06 6.91703413E-10-4.10067942E-14 2 -2.24734542E+04-2.06847531E+00 4.92229326E+00-5.08136457E-03 5.16910845E-05 3 -6.05862698E-08 2.28494350E-11-2.15077580E+04 3.39139399E+00 4 ! CH3CO ATcT ver. 1.122, DHf298 = -10.07 ± 0.30 kJ/mol - fit NOV19 CH3CO ATcT3EC 2H 3O 1 0G 200.00 3000.00 1000.00 1 5.07816178E+00 9.50495069E-03-3.09536622E-06 5.32642744E-10-3.14595599E-14 2 -3.52407172E+03-2.60703569E-01 4.50529615E+00-1.95041428E-03 3.71625342E-05 3 -4.51129845E-08 1.73844979E-11-2.71460843E+03 5.88414649E+00 4 ! CH2CHO ATcT ver. 1.122, DHf298 = 16.27 ± 0.58 kJ/mol - fit NOV19 CH2CHO ATcT3EC 2H 3O 1 0G 200.00 3000.00 1000.00 1 6.22661868E+00 9.06432482E-03-2.97303085E-06 4.72975164E-10-2.78251317E-14 2 -6.77665871E+02-7.46124064E+00 1.97115738E+00 1.91727513E-02-8.71152373E-06 3 -2.28004055E-09 2.61071830E-12 5.96958399E+02 1.49533006E+01 4 ! CH2CO ATcT ver. 1.122, DHf298 = -48.43 ± 0.11 kJ/mol - fit NOV19 CH2CO ATcT3EC 2H 2O 1 0G 200.00 3000.00 1000.00 1 6.05005463E+00 5.70871940E-03-1.50568816E-06 3.78806449E-10-1.27755081E-14 2 -8.16860884E+03-7.66167198E+00 2.10405518E+00 1.86706000E-02-1.90135730E-05 3 1.17689451E-08-2.91091057E-12-7.13549576E+03 1.23162092E+01 4 ! CH2O ATcT ver. 1.122, DHf298 = -109.226 ± 0.094 kJ/mol - fit NOV19 CH2O ATcT3EC 1H 2O 1 0G 200.00 3000.00 1000.00 1 2.51000775E+00 7.11883695E-03-2.37770290E-06 2.62684715E-10 6.33812161E-15 2 -1.42871590E+04 9.77619434E+00 4.77888668E+00-9.73222660E-03 3.66208721E-05 3 -3.69590795E-08 1.28117120E-11-1.43856649E+04 6.61021264E-01 4 ! HCO ATcT ver. 1.122, DHf298 = 41.758 ± 0.094 kJ/mol - fit NOV19 HCO ATcT3EC 1H 1O 1 0G 200.00 3000.00 1000.00 1 3.55725923E+00 3.22660296E-03-1.08015973E-06 1.80096592E-10-1.10752102E-14 2 3.71594748E+03 5.57943115E+00 4.21435408E+00-3.10873008E-03 1.33431214E-05 3 -1.26481178E-08 4.07209627E-12 3.80917808E+03 3.41935179E+00 4 ! CO ATcT ver. 1.122, DHf298 = -110.525 ± 0.025 kJ/mol - fit NOV19 CO ATcT3EC 1O 1 0 0G 200.00 3000.00 1000.00 1 3.03397274E+00 1.37328118E-03-4.96445087E-07 8.10281447E-11-4.85331749E-15 2 -1.42588449E+04 6.10076092E+00 3.59508377E+00-7.21196937E-04 1.28238234E-06 3 6.52429293E-10-8.21714806E-13-1.43451374E+04 3.44355598E+00 4 ! H2O ATcT ver. 1.122, DHf298 = -241.827 ± 0.025 kJ/mol - fit NOV19 H2O ATcT3EH 2O 1 0 0G 200.00 3000.00 1000.00 1 2.70224780E+00 3.00083182E-03-8.59077570E-07 1.30216038E-10-8.66480702E-15 2 -2.99050249E+04 6.71277313E+00 4.20225926E+00-2.06264219E-03 6.58702703E-06 3 -5.55880387E-09 1.79771304E-12-3.02943548E+04-8.63771776E-01 4 ! OH ATcT ver. 1.122, DHf298 = 37.496 ± 0.025 kJ/mol - fit NOV19 OH ATcT3EH 1O 1 0 0G 200.00 3000.00 1000.00 1 2.84581721E+00 1.09723818E-03-2.89121101E-07 4.09099910E-11-2.31382258E-15 2 3.71778773E+03 5.80339915E+00 3.97585165E+00-2.28555291E-03 4.33442882E-06 3 -3.59926640E-09 1.26706930E-12 3.39413300E+03-3.55397262E-02 4 HCCO H 1C 2O 1 G 200.00 3000.0 1000.00 1 4.59124718E+00 6.24386444E-03-3.22937177E-06 8.12549362E-10-8.03406252E-14 2 1.95869950E+04 1.73775615E+00 2.34280919E+00 1.98576497E-02-3.31139776E-05 3 2.93478208E-08-1.00963535E-11 1.98594603E+04 1.15901793E+01 4 C2H5COCH3 17/8/15 PCFC C 4H 8O 1 G 100.000 5000.000 1000.000 1 2.89627933E+00 3.54819699E-02-1.62861115E-05 3.42430438E-09-2.68452507E-13 2 -3.06635499E+04 1.55178640E+01 3.71141741E+00 3.30670262E-02-1.37302485E-05 3 2.29685712E-09-9.70626409E-14-3.08755866E+04 1.13570701E+01 4 CH2CCH H 3C 3O 0 G 200.0 3000.0 1000.0 1 5.12717019E+00 1.14698781E-02-5.44696168E-06 1.27088402E-09-1.17851444E-13 2 4.00508893E+04-2.02173136E+00 1.38748965E+00 2.96083641E-02-3.82329033E-05 3 2.75162908E-08-7.97612216E-12 4.06602765E+04 1.52816501E+01 4 CH2CHCH2 H 5C 3O 0 G 200.0 3000.0 1000.0 1 4.22973890E+00 1.88238808E-02-8.86343156E-06 2.03225185E-09-1.84214522E-13 2 1.78789497E+04 9.28205318E-01 1.47214563E+00 1.77370863E-02 1.80437301E-05 3 -3.95394054E-08 1.83246688E-11 1.89020240E+04 1.68401967E+01 4 CH3CHCH3 H 7C 3O 0 G 200.0 3000.0 1000.0 1 1.97064250E+00 2.71768386E-02-1.30307903E-05 3.02745172E-09-2.77059092E-13 2 8.50299336E+03 1.53783205E+01 6.14584086E+00-1.13303254E-02 8.90852198E-05 3 -1.05407776E-07 4.03741240E-11 8.52127725E+03-3.14889409E-02 4 CH3CH2CH2 H 7C 3O 0 G 200.0 3000.0 1000.0 1 3.04535937E+00 2.56990127E-02-1.22242139E-05 2.82643113E-09-2.58023069E-13 2 9.87898291E+03 9.90271212E+00 3.57486842E+00 9.57990936E-03 4.12476950E-05 3 -6.00908304E-08 2.47769239E-11 1.03073819E+04 1.03418259E+01 4 END