DFT Investigations of Pyrolysis of F-T Liquid Fractions: Enthalpies of Formation and C-C

DFT Investigations of Pyrolysis of F-T Liquid Fractions: Enthalpies of Formation and C-C

Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical

Feng Wang1,2, Dongbo Cao1, Gang Liu1,2, Jie Ren1, Yongwang Li 1[*]

1 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, ChineseAcademy of Sciences, Taiyuan 030001, China

2Graduate University of ChineseAcademy of Sciences, Beijing 100039, China

Supporting Information

(Total 8 pages)

GAUSSIAN archive entries for MPWB1K//6-31+G(d,p) optimized geometries

C2H4

1\1\GINC-C0147\FOpt\RmPWB95\6-31+G(d,p)\C2H4\VASP\18-May-2009\0\\# mpw

b95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\c2h4

\\0,1\C,0.,0.,0.0022363333\C,0.,0.,1.3247224667\H,0.9193345002,0.,-0.5

640692828\H,-0.9193345002,0.,-0.5640692828\H,-0.9193345002,0.,1.891028

0828\H,0.9193345002,0.,1.8910280828\\Version=IA32L-G03RevE.01\State=1-

AG\HF=-78.5403266\RMSD=3.458e-09\RMSF=4.075e-07\Thermal=0.\Dipole=0.,0

.,0.\PG=D02H [C2"(C1.C1),SG(H4)]\\@

C3H6

1\1\GINC-C0147\FOpt\RmPWB95\6-31+G(d,p)\C3H6\VASP\18-May-2009\0\\# mpw

b95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\c3h6

\\0,1\C,0.000013223,0.000000824,0.0001327499\C,-0.00017079,-0.00000097

13,1.3247760384\H,0.9229843854,0.000003479,-0.5628245694\H,-0.91899169

75,-0.0000002544,-0.5652329646\H,-0.9505376678,-0.0000036117,1.8450388

119\C,1.2183024054,0.0000015307,2.1787994346\H,1.240122875,0.874382273

1,2.8278731917\H,1.2401101331,-0.8743618281,2.8278969239\H,2.123478768

7,-0.0000130873,1.5773303376\\Version=IA32L-G03RevE.01\State=1-A\HF=-1

17.8386093\RMSD=4.500e-09\RMSF=1.255e-06\Thermal=0.\Dipole=0.059452,0.

0000011,0.157743\PG=C01 [X(C3H6)]\\@

1-C4H8

1\1\GINC-C0147\FOpt\RmPWB95\6-31+G(d,p)\C4H8\VASP\18-May-2009\0\\# mpw

b95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\c4h8

\\0,1\C,-0.0003576677,0.0001229997,0.0001734584\C,0.0005699454,-0.0003

519224,1.5204047504\H,1.0152878819,-0.0000778642,-0.3882834008\H,-0.51

33257754,-0.8746630269,-0.3923931376\H,-0.5034319999,0.8825205453,-0.3

909784222\H,-1.0305080029,-0.0449023239,1.8757181724\H,0.4988320553,-0

.8935472245,1.8948894373\C,0.6590418623,1.2100844172,2.0884923475\C,1.

7165845001,1.2007833309,2.8862940551\H,0.2272688601,2.163158812,1.8026

967566\H,2.1522020412,2.1144783291,3.2602877201\H,2.181073122,0.274106

664,3.193673908\\Version=IA32L-G03RevE.01\State=1-A\HF=-157.1309926\RM

SD=6.394e-09\RMSF=4.144e-06\Thermal=0.\Dipole=-0.1143202,-0.0718638,-0

.0944446\PG=C01 [X(C4H8)]\\@

1-C5H10

1\1\GINC-C0150\FOpt\RmPWB95\6-31+G(d,p)\C5H10\G031\28-May-2009\0\\# mp

wb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\1-c5

h10\\0,1\C,-0.0000112897,0.0000070418,0.0000181811\C,-0.0000406311,0.0

000098867,1.5219571374\H,1.0305032753,0.000018509,-0.3543954695\H,-0.4

457545498,0.9286927619,-0.3586531423\H,-1.0359415245,-0.0156212157,1.8

69639246\H,0.4661162097,-0.9142351588,1.8903007988\C,0.6940695067,1.18

42136324,2.1010054983\C,1.7506388551,1.1353904336,2.8987637019\H,0.291

6365012,2.1527901162,1.8250790719\H,2.2138749048,2.0318961912,3.281095

6919\H,2.1861494704,0.1921340558,3.197969846\C,-0.7476283,-1.182844094

2,-0.5806304314\H,-1.7883229323,-1.1841374517,-0.2606290434\H,-0.73538

59538,-1.1675207274,-1.6678177733\H,-0.3039115027,-2.1231293397,-0.257

9494248\\Version=IA32L-G03RevE.01\State=1-A\HF=-196.4239227\RMSD=5.516

e-09\RMSF=1.246e-06\Thermal=0.\Dipole=-0.1046724,-0.053561,-0.1241288\

PG=C01 [X(C5H10)]\\@

CH3

1\1\GINC-C0147\FOpt\UmPWB95\6-31+G(d,p)\C1H3(2)\VASP\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\

ch3\\0,2\C,0.,0.,0.\H,0.,0.,1.0756135932\H,0.9315086963,0.,-0.53780679

66\H,-0.9315086963,0.,-0.5378067966\\Version=IA32L-G03RevE.01\State=2-

A2"\HF=-39.8090922\S2=0.753623\S2-1=0.\S2A=0.750008\RMSD=2.712e-09\RMS

F=6.118e-10\Thermal=0.\Dipole=0.,0.,0.\PG=D03H [O(C1),3C2(H1)]\\@

C2H5

1\1\GINC-C0147\FOpt\UmPWB95\6-31+G(d,p)\C2H5(2)\VASP\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\

c2h5\\0,2\C,-0.0003695284,-0.0006624599,-0.0013479317\C,0.0009100668,0

.0016318273,1.4756573907\H,1.0095485637,0.0010159779,-0.4059452918\H,-

0.4962276382,-0.8898424869,-0.405858682\H,-0.5297271803,0.8594058943,-

0.4059452437\H,-0.8392863284,0.3883023623,2.0296504629\H,0.7714445953,

-0.509955333,2.0296497811\\Version=IA32L-G03RevE.01\State=2-A\HF=-79.1

066574\S2=0.754165\S2-1=0.\S2A=0.750013\RMSD=2.072e-09\RMSF=1.548e-06\

Thermal=0.\Dipole=-0.0296296,-0.0531315,-0.1196501\PG=C01 [X(C2H5)]\\@

1-C3H7

1\1\GINC-C0147\FOpt\UmPWB95\6-31+G(d,p)\C3H7(2)\VASP\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\1-

c3h7\\0,2\C,-0.000245316,-0.0001305796,-0.0000264005\H,-0.001172966,-

0.0008692574,1.087205417\H,1.0342792672,-0.0000808226,-0.3356039805\H,

-0.4563761576,-0.9303502657,-0.333433104\H,-0.729636941,0.3064458708,-

2.5995037371\C,-0.8065037576,1.2213274138,-2.0316434507\C,-0.749858061

9,1.1972862686,-0.5539710119\H,-1.0631607844,2.1235621019,-2.563811177

7\H,-1.7682780214,1.1993096111,-0.1451933822\H,-0.300233687,2.12190294

59,-0.1874864803\\Version=IA32L-G03RevE.01\State=2-A\HF=-118.3991636\S

2=0.754146\S2-1=0.\S2A=0.750013\RMSD=7.042e-09\RMSF=2.052e-06\Thermal=

0.\Dipole=-0.0543506,0.0076058,0.1285691\PG=C01 [X(C3H7)]\\@

1-C4H9

1\1\GINC-C0147\FOpt\UmPWB95\6-31+G(d,p)\C4H9(2)\VASP\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\1-

c4h9\\0,2\C,0.000680378,-0.0000801183,-0.0008722144\H,0.0018906612,0.

000333963,1.0889856879\H,1.0475734662,-0.0008302306,-0.3073217096\H,1.

0764158254,2.5075889908,0.1790782518\C,0.0188446822,2.5100405581,-0.03

77545214\C,-0.6566703665,1.2773493145,-0.4957073612\H,-0.4902815899,3.

4605879088,-0.0445480219\H,-0.682197163,1.2514067858,-1.5938905692\H,-

1.7058959388,1.2926377804,-0.1919761736\C,-0.6839222345,-1.2493942805,

-0.5153313648\H,-0.1968940235,-2.1505368712,-0.1505668297\H,-1.7248036

146,-1.2849476458,-0.1979995261\H,-0.6715146508,-1.283598843,-1.603538

2674\\Version=IA32L-G03RevE.01\State=2-A\HF=-157.6920405\S2=0.754144\S

2-1=0.\S2A=0.750012\RMSD=4.213e-09\RMSF=2.612e-06\Thermal=0.\Dipole=-0

.0331375,-0.0963112,-0.0740886\PG=C01 [X(C4H9)]\\@

1-C6H13

1\1\GINC-C0150\FOpt\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\30-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\1

-c6h13\\0,2\C,0.,0.,0.\H,0.,0.,1.09104359\H,1.0485332763,0.,-0.304719

3265\H,1.067971249,2.5092472583,0.179218693\C,0.0110467406,2.509219871

7,-0.0404939154\C,-0.6607774544,1.2740949525,-0.4977994968\H,-0.499938

1867,3.4587239894,-0.0517224018\H,-0.6847823213,1.2475879192,-1.595918

1468\H,-1.7102092481,1.2875754755,-0.1952809891\C,-0.6718872592,-1.259

9670964,-0.5076804039\H,-1.7221128843,-1.2566450672,-0.207075253\H,-0.

671012177,-1.2561777246,-1.6001838517\C,-0.0147879676,-2.5334202967,-0

.0116551402\H,1.0341803933,-2.5356065021,-0.3118048498\H,-0.016969642,

-2.5359596752,1.0794070635\C,-0.6935401903,-3.7871834278,-0.5249194707

\H,-0.6753855892,-3.824678106,-1.6128756337\H,-0.2068401918,-4.6866062

339,-0.155005633\H,-1.736157628,-3.8230886436,-0.2133952851\\Version=I

A32L-G03RevE.01\State=2-A\HF=-236.2775071\S2=0.754147\S2-1=0.\S2A=0.75

0013\RMSD=8.512e-09\RMSF=2.702e-06\Thermal=0.\Dipole=-0.1080873,-0.059

1856,0.042815\PG=C01 [X(C6H13)]\\@

2-C6H13

1\1\GINC-C0150\FOpt\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\30-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\2

-c6h13\\0,2\C,-0.0188227072,0.0327010396,-0.0428541258\C,0.0285046465

,0.0108201542,1.4714539773\H,0.9779241782,0.0873898756,-0.4743591305\H

,-0.4994077759,-0.8632779093,-0.4323044032\H,-0.5835061771,0.890479460

3,-0.4042771409\C,-1.3468941924,-0.0669787668,2.1041159407\H,0.6265068

911,-0.8379291454,1.8073578492\H,0.5401332102,0.9035868836,1.834536891

\H,-1.9486616558,0.7807662479,1.7723489421\H,-1.8590922282,-0.96242120

55,1.7458828154\C,-1.3095565274,-0.0881700303,3.6211647744\C,-2.644087

4409,-0.1853062157,4.2561131316\H,-0.7947927538,0.8052348205,3.9884705

455\H,-0.6778032148,-0.9273482934,3.947194417\C,-2.80975437,0.00436833

83,5.7137755831\H,-3.451758412,-0.6286418429,3.6894869339\H,-3.8538651

092,0.1154803755,5.9943829213\H,-2.4133492726,-0.844189543,6.284012081

1\H,-2.2692068834,0.8846576216,6.064006922\\Version=IA32L-G03RevE.01\S

tate=2-A\HF=-236.2832243\S2=0.75442\S2-1=0.\S2A=0.750015\RMSD=4.086e-0

9\RMSF=1.566e-06\Thermal=0.\Dipole=0.0075019,-0.085262,0.0724243\PG=C0

1 [X(C6H13)]\\@

3-C6H13

1\1\GINC-C0147\FOpt\UmPWB95\6-31+G(d,p)\C6H13(2)\VASP\19-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(tight,maxcycle=2000)\\3

-c6h13\\0,2\C,0.0089183921,0.0033578505,-0.0014508682\C,-0.0054570788

,-0.0027049881,1.5131762493\H,1.0283721578,0.0119599115,-0.3838455031\

H,-0.4835306028,-0.8814945484,-0.4014458583\C,0.7005370513,-1.20996074

45,2.1046811934\H,0.4689603507,0.9047217221,1.8889578367\H,-1.03376111

42,0.0191203185,1.8739030253\C,0.7274047593,-1.2260995859,3.5851543709

\H,0.2302439367,-2.1265550691,1.7355008613\H,1.7267818089,-1.244379671

3,1.7106287486\H,0.6707254798,-0.2815912493,4.1126591379\C,1.146091023

9,-2.4317247387,4.3369727938\H,2.2103051646,-2.6327952359,4.1533833259

\H,0.6257498262,-3.307121034,3.9386684714\C,0.9121321679,-2.3280253388

,5.8318068616\H,1.2424758961,-3.2252894119,6.3493117764\H,1.455357802,

-1.4837400336,6.2520191871\H,-0.1435632879,-2.1835842208,6.0505112939\

H,-0.5021143581,0.8753317314,-0.4026857885\\Version=IA32L-G03RevE.01\S

tate=2-A\HF=-236.2829288\S2=0.754385\S2-1=0.\S2A=0.750015\RMSD=4.513e-

09\RMSF=1.139e-06\Thermal=0.\Dipole=0.0821202,-0.0297681,-0.043198\PG=

C01 [X(C6H13)]\\@

TS1 (1-C6H13 ↔2-C6H13)

1\1\GINC-C0148\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\27-Jun-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\1-C6H13 <-----> 2-C6H13 Opt Freq\\0,2\C,0.0108708656,-0.008107

6942,0.0260582063\H,0.0346828457,0.0017997517,1.3844455201\C,0.6446317

036,0.0019581705,2.5604201074\C,1.9670320301,-0.5996756787,2.165773879

8\C,2.390398163,-0.1486670984,0.7748624239\C,1.3672016895,-0.586748654

3,-0.267555523\H,-0.8474542155,-0.5937306746,-0.282630905\H,-0.1008277

451,1.0436568688,-0.2191361597\H,0.7189493738,1.0675524896,2.770627957

7\H,1.8833545676,-1.6891633899,2.171861572\H,2.7405497318,-0.348246306

9,2.8960981368\H,3.3716150693,-0.5520139923,0.529553553\H,2.4841131044

,0.9394843967,0.7581721616\H,1.3124863278,-1.6761649312,-0.2634626592\

H,1.7104867277,-0.3003226068,-1.2640427635\C,-0.1770911157,-0.74669083

32,3.5657639404\H,0.3382654546,-0.8211984175,4.5264494972\H,-1.1331225

325,-0.2611000906,3.7471949949\H,-0.3757940508,-1.7635983184,3.2300318

59\\Version=IA32L-G03RevE.01\State=2-A\HF=-236.2502664\S2=0.760105\S2-

1=0.\S2A=0.75005\RMSD=8.655e-09\RMSF=3.998e-06\Thermal=0.\Dipole=0.121

3316,-0.014867,0.0470645\PG=C01 [X(C6H13)]\\@

TS2 (1-C6H13 ↔3-C6H13)

1\1\GINC-C0147\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\VASP\19-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\1C6H13-3C6H13\\0,2\H,-0.0027930379,0.0012980383,0.0002995235\C

,-0.0011174568,0.0015374579,1.0901010557\C,1.3862980448,0.0000367836,1

.6850018302\H,1.3174784351,-0.2332812635,2.7491275744\H,2.0516119094,-

0.7372934932,1.2369952088\C,1.883451745,1.4365924822,1.5114258017\H,2.

2012031626,1.5891254356,0.4802819227\H,2.7387361423,1.6624960995,2.146

7333828\C,0.6747576405,2.289740723,1.8001645082\H,-0.1850303422,1.3060

053215,1.3712586426\H,0.4259302415,2.4082407704,2.8501258677\H,0.53265

93865,3.1984289634,1.2288122152\C,-1.0616881404,-0.8680146629,1.690288

1013\H,-0.774853463,-1.9192868763,1.5813435664\H,-1.1075157714,-0.6862

603036,2.7654891477\C,-2.4288789566,-0.6535270519,1.0712971037\H,-2.41

01182709,-0.8632378386,0.003311908\H,-3.1775431779,-1.2999179229,1.523

0057835\H,-2.7549542956,0.3768182523,1.1983706835\\Version=IA32L-G03Re

vE.01\State=2-A\HF=-236.2397533\S2=0.761228\S2-1=0.\S2A=0.750054\RMSD=

4.695e-09\RMSF=1.362e-06\Thermal=0.\Dipole=0.0500036,-0.135358,-0.0029

246\PG=C01 [X(C6H13)]\\@

TS3 (1-C6H13 →C2H4 + 1-C4H9)

1\1\GINC-C0148\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\1C6H13 -> C2H4 + 1C4H9\\0,2\C,-0.0060173822,-0.0025431264,0.00

04642375\C,-0.002722381,-0.0024708846,2.2933753811\H,1.0633610863,-0.0

047684797,-0.157166542\H,-0.4858159385,-0.9586153175,-0.154912447\C,0.

6570936077,-1.0729813072,2.7794192984\H,0.4782693258,0.9624810619,2.23

90041275\H,-1.0810095112,0.0024409109,2.2412763809\H,0.1552511481,-2.0

12183972,2.9544667014\H,1.7220319162,-1.0475255089,2.9521835182\C,-0.7

641192667,1.2278970871,-0.3468340082\H,-1.7643593342,1.1861410691,0.08

95606624\H,-0.2755914852,2.1027944936,0.0874002254\C,-0.9034201052,1.4

505929949,-1.8519106558\H,0.0898618159,1.4996092153,-2.2981389456\H,-1

.3953204957,0.5851654708,-2.295983297\C,-1.6794764509,2.7102393209,-2.

1808727098\H,-1.7695251369,2.8539568178,-3.2550488526\H,-2.6854504565,

2.6699899972,-1.7664106276\H,-1.1897562716,3.590906046,-1.7685829854\\

Version=IA32L-G03RevE.01\State=2-A\HF=-236.2226114\S2=0.788907\S2-1=0.

\S2A=0.750278\RMSD=9.859e-09\RMSF=1.159e-06\Thermal=0.\Dipole=-0.07089

85,0.1145538,-0.2525177\PG=C01 [X(C6H13)]\\@

TS4 (2-C6H13 →1-C3H7 + 1-C3H6)

1\1\GINC-C0148\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\2C6H13 -> C3H6 + 1C3H7\\0,2\C,-0.0017949951,-0.0033657362,0.00

0528038\C,0.0008890594,-0.0003034013,1.3504443469\H,0.9304995446,-0.00

31357907,-0.5466646842\H,-0.8757861307,-0.3221870234,-0.5461597472\H,-

0.9371364334,-0.1363505891,1.8735477564\C,1.1988903185,0.2825411545,2.

1828935133\H,1.0862512198,1.2141303923,2.739896651\H,1.3658181462,-0.5

019936931,2.9205280268\H,2.0941177788,0.3654388191,1.5712177962\C,-0.3

464697403,2.1093578648,-0.8182575253\H,-1.3106924533,2.3068024378,-0.3

706157903\H,0.4829437678,2.6095272118,-0.337028067\C,-0.2864076705,1.9

2126083,-2.2926743247\H,-1.0475709029,1.2050829044,-2.6052538247\H,0.6

755238254,1.488442872,-2.5710653012\C,-0.4844317581,3.2201854005,-3.06

79523639\H,-0.4339510978,3.0475545358,-4.1417056391\H,-1.4522633219,3.

6633349618,-2.8440608038\H,0.2805965711,3.9486043998,-2.8083665433\\Ve

rsion=IA32L-G03RevE.01\State=2-A\HF=-236.2274427\S2=0.788913\S2-1=0.\S

2A=0.750282\RMSD=3.778e-09\RMSF=8.222e-07\Thermal=0.\Dipole=0.0286461,

0.0826638,-0.0159727\PG=C01 [X(C6H13)]\\@

TS5 (3-C6H13 →1-C4H8 + C2H5)

1\1\GINC-C0148\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\18-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\3C6H13 -> C2H5 + 1C4H8\\0,2\C,-0.0101956953,0.0009367339,0.004

4309214\C,-0.0054317335,0.0039963688,1.3545622413\H,0.9221572573,-0.00

44449006,-0.5428442251\H,-0.8854806523,-0.3150473344,-0.542013558\H,-0

.9425106852,-0.129967775,1.8824166875\C,1.19548957,0.271577922,2.19226

6945\H,1.0782331908,1.2320432511,2.7016984901\H,2.0702411162,0.3702726

132,1.5497354143\C,-0.3550356595,2.1049773991,-0.8234634793\H,-1.31582

00032,2.3008298635,-0.3702528414\H,0.4771195451,2.6038187159,-0.348101

5958\C,1.4373534093,-0.8068052869,3.2368242958\H,2.3000068682,-0.57002

91744,3.8556039615\H,0.5763948285,-0.9121731962,3.8943080182\H,1.61199

58614,-1.771207096,2.765644693\C,-0.3022823609,1.8975850833,-2.2931279

309\H,-1.0698512302,1.2019039068,-2.6283421228\H,-0.4604565463,2.83022

41483,-2.8421524882\H,0.6632263235,1.5066038576,-2.6096752341\\Version

=IA32L-G03RevE.01\State=2-A\HF=-236.2276133\S2=0.788857\S2-1=0.\S2A=0.

75028\RMSD=4.362e-09\RMSF=7.845e-07\Thermal=0.\Dipole=0.0303592,0.1127

118,-0.0526073\PG=C01 [X(C6H13)]\\@

TS6 (3-C6H13 →CH3 + C5H10)

1\1\GINC-C0150\FTS\UmPWB95\6-31+G(d,p)\C6H13(2)\G031\22-May-2009\0\\#

umpwb95/6-31+G(d,p) IOp(3/76=0560004400) opt=(ts,calcfc,tight,maxcycle

=2000)\\3C6H13 -> CH3 + 1C5H10\\0,2\C,-0.0009106549,-0.0007759309,0.00

06222151\C,-0.002900541,-0.0010862595,1.3491064058\H,0.9321447308,-0.0

009193638,-0.5439667071\H,-0.8799503226,-0.2922026564,-0.5521493913\H,

-0.9446889811,-0.1275274594,1.8703006028\C,1.1953527512,0.2465166049,2

.1947348076\H,1.0774588148,1.1954957913,2.7272613805\H,2.0753560507,0.

3582413465,1.5597850901\C,-0.3247481215,2.1652778045,-0.7434591134\H,-

0.2831682643,1.9864151891,-1.8068531231\H,-1.2921771936,2.3772574247,-

0.3183416348\H,0.5236984813,2.6552438272,-0.2940437721\C,1.4420474593,

-0.849943455,3.2218024377\H,0.5484422747,-0.9721664734,3.8352140785\H,

1.5862755794,-1.7968839054,2.7021813567\C,2.6351001363,-0.5583738647,4

.1088315136\H,2.4966911774,0.371018278,4.6589031515\H,2.7961870914,-1.

351906912,4.8346186717\H,3.5456413533,-0.4586167591,3.5203465257\\Vers

ion=IA32L-G03RevE.01\State=2-A\HF=-236.2241872\S2=0.787874\S2-1=0.\S2A

=0.750258\RMSD=4.033e-09\RMSF=6.817e-07\Thermal=0.\Dipole=0.0536077,-0

.0607432,0.1044294\PG=C01 [X(C6H13)]\\@

Fig. S1Plots of the classical potential energy of the system as function of the intrinsic reaction coordinate s (amu)1/2 bohr at the MPWB1K/6-31+G(d,p) level of theory.

S1

[*]* Corresponding author.Tel: +86 351 7117140; Fax: +86 351 7037461.

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