molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1/PM7_reference

((Me)3SiCH2)4Ti

1

0

1

C[Si](C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C

2024.03.5

C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C

20240905

[ "PM7" ]

((Me)3SiCH2)4Ti H=-163.6 HR=WPCT05

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...

[ 22, 14, 6, 6, 6, 6, 14, 14, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1...

[ "Ti", "Si", "C", "C", "C", "C", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"...

[ 0, 0, 0, 3.5134999752044678, 0, 0, 3.7311999797821045, 0, 1.8632999658584595, 3.7327001094818115, 1.7447999715805054, -0.6535999774932861, 4.86899995803833, -1.0715999603271484, -0.743399977684021, 1.8818000555038452, -0.7231000065803528, -0.5166000127792358, -0.6852999925613403,...

[ 1, 58, 1, 1, 6, 1, 1, 57, 1, 1, 59, 1, 2, 5, 1, 2, 4, 1, 2, 6, 1, 2, 3, 1, 3, 12, 1, 3, 11, 1, 3, 10, 1, 4, 13, 1, 4, 15, 1, 4, 14, 1, 5, 17, 1, 5, 18, 1, 5, 16, 1, 6, 19, 1, 6, 20, 1, 7, 25, 1, 7...

-684.5024

null

WPCT05

kJ/mol

null

-624.989184

kJ/mol

MOPAC_2/PM7_reference

(1-Methylpropyl) benzene

2

0

1

CCC(c1ccccc1)C

3.1.0

CCC(C)c1ccccc1

2024.03.5

CCC(C)C1=CC=CC=C1

20240905

[ "PM7" ]

(1-Methylpropyl) benzene H=-4.17 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3971999883651733, 0, 0, 2.098299980163574, 0, 1.2029000520706177, 1.40910005569458, -0.0008999999845400453, 2.414599895477295, 0.01600000075995922, -0.0015999999595806003, 2.418600082397461, -0.6870999932289124, -0.0010000000474974513, 1.2157000303268433, -0.7720000147...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 9, 1, 7, 8, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 10, 1, 9, 20, 1, 9, ...

-17.44728

null

NIST

kJ/mol

null

-6.209056

kJ/mol

MOPAC_3/PM7_reference

(1-Methylpropyl) urea

3

0

1

CC(NC(=O)N)CC

3.1.0

CCC(C)NC(N)=O

2024.03.5

CCC(C)NC(=O)N

20240905

[ "PM7" ]

(1-Methylpropyl) urea H=-73.38 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 7, 1, 6, 7, 1, 1, 8, 1, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "N", "H", "C", "N", "H", "H", "O", "H", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3961999416351318, 0, 0, 1.8944000005722046, 0, 0.8776999711990356, 2.066499948501587, 0.7121000289916992, -1.1088000535964966, -0.6025000214576721, -0.47870001196861267, 1.1764999628067017, -0.11129999905824661, -1.1146999597549438, 1.770300030708313, -1.59500002861022...

[ 1, 8, 2, 1, 2, 1, 1, 5, 1, 2, 4, 1, 2, 3, 1, 4, 9, 1, 4, 11, 1, 4, 10, 1, 5, 7, 1, 5, 6, 1, 10, 17, 1, 10, 16, 1, 10, 15, 1, 11, 12, 1, 11, 14, 1, 11, 13, 1, 14, 20, 1, 14, 19, 1, 14, 18, 1 ]

-307.02192

null

NIST

kJ/mol

null

-295.36948

kJ/mol

MOPAC_4/PM7_reference

(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

4

0

1

N#CC1CC2CCC1C=C2

3.1.0

N#CC1CC2C=CC1CC2

2024.03.5

C1CC2C=CC1CC2C#N

20240905

[ "PM7" ]

(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]

[ 0, 0, 0, 1.5628999471664429, 0, 0, 2.078700065612793, 0, 1.4630999565124512, 0.8730000257492065, 0.08290000259876251, 2.4316000938415527, 0.0843999981880188, 1.378600001335144, 2.114000082015991, -0.4537000060081482, 1.3209999799728394, 0.6687999963760376, -0.4740000069141388, ...

[ 1, 9, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 4, 8, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1, 7, 8, 2, 8, 2...

151.4608

null

NIST

kJ/mol

null

143.498648

kJ/mol

MOPAC_5/PM7_reference

(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

5

0

1

N#CC1CC2CCC1C=C2

3.1.0

N#CC1CC2C=CC1CC2

2024.03.5

C1CC2C=CC1CC2C#N

20240905

[ "PM7" ]

(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]

[ 0, 0, 0, 1.562999963760376, 0, 0, 2.076900005340576, 0, 1.4639999866485596, 0.8715000152587891, -0.07670000195503235, 2.4326000213623047, 0.010499999858438969, 1.195199966430664, 2.2274999618530273, -0.5016000270843506, 1.243499994277954, 0.7731999754905701, -0.42340001463890076,...

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 13, 1, 3, 4, 1, 4, 8, 1, 4, 5, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1, 7, 8, 2, 8, 2...

153.1344

null

NIST

kJ/mol

null

142.703688

kJ/mol

MOPAC_6/PM7_reference

(2-Methylpropyl) benzene

6

0

1

CC(Cc1ccccc1)C

3.1.0

CC(C)Cc1ccccc1

2024.03.5

CC(C)CC1=CC=CC=C1

20240905

[ "PM7" ]

(2-Methylpropyl) benzene H=-5.15 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C" ]

[ -0.014299999922513962, -0.0026000000070780516, 0.006000000052154064, 1.3707000017166138, 0.08529999852180481, 0.13009999692440033, 1.937600016593933, 1.0041999816894531, 1.0155999660491943, 1.1083999872207642, 1.8349000215530396, 1.774399995803833, -0.275299996137619, 1.7450000047683716, ...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 8, 12, 1, 9, 12, 1, 10, 22, 1, 12, 22, 1, 16, 23, 1, 17, 23, 1, 18, 23, 1, 19, 24, 1,...

-21.5476

null

NIST

kJ/mol

null

-11.42232

kJ/mol

MOPAC_7/PM7_reference

(2.2)Metaparacyclophane

7

0

1

c1cc2CCc3ccc(CCc(c1)c2)cc3

3.1.0

c1cc2cc(c1)CCc1ccc(cc1)CC2

2024.03.5

C1CC2=CC(=CC=C2)CCC3=CC=C1C=C3

20240905

[ "PM7" ]

(2.2)Metaparacyclophane H=52.18 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3961000442504883, 0, 0, 2.0762999057769775, 0, 1.222000002861023, 1.3894000053405762, -0.2409999966621399, 2.4154999256134033, -0.0066999997943639755, -0.24310000240802765, 2.408799886703491, -0.6934999823570251, -0.08250000327825546, 1.2065999507904053, 1.595299959182...

[ 1, 31, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 18, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 19, 1, 6, 20, 1, 7, 8, 2, 7, 32, 1, 7, 12, 1, 8, 13, 1, 8, 9, 1, 9, 21, 1, 9, 10, 2, 10, 17, 1, 10,...

218.32112

null

NIST

kJ/mol

null

181.204856

kJ/mol

MOPAC_8/PM7_reference

(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

8

0

1

CC1CC(C)OC(O1)C

3.1.0

CC1CC(C)OC(C)O1

2024.03.5

CC1CC(C)OC(C)O1

20240905

[ "PM7" ]

(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane H=-106.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 8, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.526900053024292, 0, 0, 2.1078999042510986, 0, 1.420199990272522, 3.61299991607666, 0.2816999852657318, 1.3322999477386475, 3.827199935913086, 1.479599952697754, 0.597100019454956, 3.259000062942505, 1.4697999954223633, -0.6951000094413757, 1.871000051498413, 1.215600...

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 15, 1, 4, 5, 1, 4, 16, 1, 4, 8, 1, 5, 6, 1, 6, 17, 1, 6, 9, 1, 6, 7, 1, 8, 19, 1, 8, 18, 1, 8, 20, 1, 9, ...

-446.8512

null

NIST

kJ/mol

null

-467.524344

kJ/mol

MOPAC_9/PM7_reference

(CH3O)(C2H5O)SO

9

0

1

CCOS(=O)OC

3.1.0

CCO[S+2](=O)OC

2024.03.5

CCOS(=O)OC

20240905

[ "PM7" ]

(CH3O)(C2H5O)SO HR=WHSMC03 H=-125.2

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 16, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "S", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.6741000413894653, 0, 0, -0.2590999901294708, 1.631500005722046, 0, -0.37070000171661377, -0.5410000085830688, 1.3066999912261963, 2.4291000366210938, -0.21570000052452087, 1.1642999649047852, 0.05270000174641609, 2.5292999744415283, 1.0371999740600586, -0.9031000137329...

[ 1, 2, 1, 1, 3, 1, 1, 4, 2, 2, 5, 1, 3, 6, 1, 5, 10, 1, 5, 8, 1, 5, 9, 1, 6, 12, 1, 6, 11, 1, 6, 7, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]

-523.8368

null

WHSMC03

kJ/mol

null

-536.259096

kJ/mol

MOPAC_10/PM7_reference

(Au(CH3)2(CN))4

10

0

1

C[Au]1(C)[N][C][Au](C)(C)[N][C][Au]([N][C][Au]([N][C]1)(C)C)(C)C

3.1.0

C[Au]1(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-]1

2024.03.5

C[Au]1(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N]1

20240905

[ "PM7" ]

(Au(CH3)2(CN))4 H=362.7 HR=PW91D NOSCALE

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 ]

[ 79, 79, 79, 79, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "Au", "Au", "Au", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 5.380099773406982, 0, 0, 5.383500099182129, 0, 5.383600234985352, 0.007499999832361937, -0.2671000063419342, 5.375199794769287, 2.1733999252319336, -0.0013000000035390258, 0.012000000104308128, 0.027699999511241913, -0.11230000108480453, 2.035900115966797, 5.481100082397...

[ 1, 13, 1, 1, 14, 1, 1, 5, 1, 1, 6, 1, 2, 7, 1, 2, 8, 1, 2, 18, 1, 2, 10, 1, 3, 19, 1, 3, 11, 1, 3, 9, 1, 3, 15, 1, 4, 12, 1, 4, 20, 1, 4, 16, 1, 4, 17, 1, 5, 18, 1, 6, 12, 1, 7, 27, 1, 7, 29, 1, 7...

1,517.5368

null

PW91D

kJ/mol

null

1,511.022312

kJ/mol

MOPAC_11/PM7_reference

(C2H4)(PO4H)-OMe, anion

11

-1

1

[O][P-]1(O)(OC)OCCO1

3.1.0

CO[P+2]1([O-])(O)OCCO1

2024.03.5

COP1(O)([O])OCCO1

20240905

[ "CHARGE=-1", "PM7" ]

(C2H4)(PO4H)-OMe, anion H=-328.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 15, 8, 6, 6, 8, 8, 8, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

[ "P", "O", "C", "C", "O", "O", "O", "O", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.492900013923645, 0, 0, -1.5831999778747559, 0, -2.121999979019165, -1.1450999975204468, -1.4747999906539917, -1.905400037765503, -0.29010000824928284, 1.4263999462127686, 0.9412000179290771, -0.9713000059127808, 0.7904999852180481, -1.1174999475479126, -0.8292999863624...

[ 1, 6, 1, 1, 8, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 3, 9, 1, 3, 10, 1, 3, 4, 1, 3, 6, 1, 4, 13, 1, 4, 12, 1, 4, 8, 1, 5, 11, 1, 7, 14, 1, 11, 15, 1, 11, 17, 1, 11, 16, 1 ]

-1,374.8624

null

PW91D

kJ/mol

null

-1,275.902432

kJ/mol

MOPAC_12/PM7_reference

(C2H4)(PO4H2)-OH

12

0

1

OP1(O)(O)OCCO1

3.1.0

O[P+2]1(O)(O)OCCO1

2024.03.5

C1COP(O)(O)(O)O1

20240905

[ "PM7" ]

(C2H4)(PO4H2)-OH H=-286.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 15, 8, 8, 8, 8, 8, 1, 1, 1, 6, 6, 1, 1, 1, 1 ]

[ "P", "O", "O", "O", "O", "O", "H", "H", "H", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.6081000566482544, 0, 0, -0.013899999670684338, 0, -1.715000033378601, -0.6700999736785889, 1.4709999561309814, 0.008299999870359898, -0.9085999727249146, -1.3553999662399292, 0.0494999997317791, 0.00419999985024333, -0.07329999655485153, 1.6491999626159668, 1.946400046...

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 1, 6, 1, 2, 7, 1, 3, 10, 1, 4, 8, 1, 5, 11, 1, 6, 9, 1, 10, 13, 1, 10, 12, 1, 10, 11, 1, 11, 15, 1, 11, 14, 1 ]

-1,197.8792

null

PW91D

kJ/mol

null

-1,204.372768

kJ/mol

MOPAC_13/PM7_reference

(C2H4)PO4H

13

0

1

OP1(=O)OCCO1

3.1.0

O=[P+2]1(O)OCCO1

2024.03.5

C1COP(=O)(O)O1

20240905

[ "PM7" ]

(C2H4)PO4H H=-227.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 15, 8, 8, 8, 8, 1, 6, 6, 1, 1, 1, 1 ]

[ "P", "O", "O", "O", "O", "H", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5857000350952148, 0, 0, -0.4366999864578247, 0, -1.561900019645691, -0.5091999769210815, 1.0679999589920044, 0.829800009727478, -0.43869999051094055, -1.5126999616622925, 0.38670000433921814, 1.9490000009536743, -0.756600022315979, -0.5820000171661377, -1.0094000101089...

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 2, 2, 6, 1, 3, 7, 1, 5, 8, 1, 7, 10, 1, 7, 9, 1, 7, 8, 1, 8, 11, 1, 8, 12, 1 ]

-951.4416

null

PW91D

kJ/mol

null

-995.62464

kJ/mol

MOPAC_14/PM7_reference

(C2H5S)2

14

0

1

CCSSCC

3.1.0

CCSSCC

2024.03.5

CCSSCC

20240905

[ "PM7" ]

(C2H5S)2 H=-17.8 HR=MM1963

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 16, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "S", "S", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5188000202178955, 0, 0, 2.091900110244751, 0, 1.750100016593933, 4.0858001708984375, -0.08959999680519104, 1.7604000568389893, 4.745500087738037, 1.6269999742507935, 1.6601999998092651, 6.259799957275391, 1.556399941444397, 1.7515000104904175, 6.696499824523926, 2.56...

[ 1, 14, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 5, 1, 5, 11, 1, 5, 6, 1, 5, 10, 1, 6, 8, 1, 6, 7, 1, 6, 9, 1 ]

-74.4752

null

MM1963

kJ/mol

null

-74.316208

kJ/mol

MOPAC_15/PM7_reference

(C6H5)-Se-Se-(C6H5)

15

0

1

c1ccc(cc1)[Se][Se]c1ccccc1

3.1.0

c1ccc([Se][Se]c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2

20240905

[ "PM7" ]

(C6H5)-Se-Se-(C6H5) H=56.72 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 34, 34, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Se", "Se", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.091200113296509, 0, 1.207900047302246, 1.3960000276565552, 0.01209999993443489, 2.4158999919891357, 0.0012000000569969416, 0.01140000019222498, 2.416300058364868, -0.6862999796867371, -0.0013000000035390258, 1.2085000276565552, -1.549299955368...

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 19, 1, 6, 13, 1, 7, 12, 2, 7, 20, 1, 7, 8, 1, 8, 9, 2, 8, 21, 1, 9, 10, 1, 9, 22, 1, 10, 11, 2, 10,...

237.31648

null

NIST

kJ/mol

null

244.395808

kJ/mol

MOPAC_16/PM7_reference

(C6H5)3Ge-O-Ge(c6h5)3

16

0

1

c1ccc(cc1)[Ge](c1ccccc1)(c1ccccc1)O[Ge](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Ge](O[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Ge](C2=CC=CC=C2)(C3=CC=CC=C3)O[Ge](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

(C6H5)3Ge-O-Ge(c6h5)3 H=61.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...

[ 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...

[ "C", "C", "C", "C", "C", "C", "Ge", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Ge", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", ...

[ 0, 0, 0, 1.3869999647140503, 0, 0, 2.056999921798706, 0, 1.2235000133514404, 1.3308000564575195, -0.003700000001117587, 2.4144999980926514, -0.06340000033378601, -0.0034000000450760126, 2.390000104904175, -0.7419000267982483, 0.000699999975040555, 1.169800043106079, -0.8562999963...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 40, 1, 2, 3, 1, 3, 41, 1, 3, 4, 2, 4, 5, 1, 4, 42, 1, 5, 6, 2, 5, 43, 1, 6, 44, 1, 7, 39, 1, 7, 15, 1, 7, 8, 1, 8, 9, 2, 8, 13, 1, 9, 10, 1, 9, 45, 1, 10, 46, 1, 10, ...

258.9896

null

NIST

kJ/mol

null

316.60328

kJ/mol

MOPAC_17/PM7_reference

(C6H5)3Sn-O-Sn(c6h5)3

17

0

1

c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Sn](O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)O[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

(C6H5)3Sn-O-Sn(c6h5)3 H=147.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...

[ 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...

[ "C", "C", "C", "C", "C", "C", "Sn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Sn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", ...

[ 0, 0, 0, 1.3967000246047974, 0, 0, 2.1112000942230225, 0, 1.1979999542236328, 1.4332000017166138, -0.006300000008195639, 2.4149999618530273, 0.040800001472234726, -0.010200000368058681, 2.4251999855041504, -0.6694999933242798, -0.005499999970197678, 1.2233999967575073, -1.0405999...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 40, 1, 2, 3, 1, 3, 41, 1, 3, 4, 2, 4, 5, 1, 4, 42, 1, 5, 6, 2, 5, 43, 1, 6, 44, 1, 7, 39, 1, 7, 15, 1, 7, 8, 1, 8, 13, 2, 8, 9, 1, 9, 10, 2, 9, 45, 1, 10, 11, 1, 10, ...

618.8136

null

NIST

kJ/mol

null

560.36312

kJ/mol

MOPAC_18/PM7_reference

(CH3)2O-BF3

18

0

1

FB(F)F.COC

3.1.0

COC.FB(F)F

2024.03.5

B(F)(F)F.COC

20240905

[ "PM7" ]

(CH3)2O-BF3 H=-328.2 HR=HLKS1979

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 8, 6, 6, 1, 1, 1, 1, 1, 1, 5, 9, 9, 9 ]

[ "O", "C", "C", "H", "H", "H", "H", "H", "H", "B", "F", "F", "F" ]

[ 0, 0, 0, 1.4146000146865845, 0, 0, -0.5557000041007996, 0, -1.3007999658584595, 1.6607999801635742, 0.0010999999940395355, 1.0700000524520874, -1.6367000341415405, 0.0006000000284984708, -1.1065000295639038, 1.80840003490448, -0.9017000198364258, -0.47859999537467957, 1.808799982...

[ 1, 3, 1, 1, 2, 1, 2, 7, 1, 2, 6, 1, 2, 4, 1, 3, 9, 1, 3, 8, 1, 3, 5, 1, 10, 13, 1, 10, 11, 1, 10, 12, 1 ]

-1,373.1888

null

HLKS1979

kJ/mol

null

-1,327.81332

kJ/mol

MOPAC_19/PM7_reference

(CH3)2P=NEt

19

0

1

CC[N][P](C)(C)C

3.1.0

CC[N-][P+](C)(C)C

2024.03.5

CC[N][P](C)(C)C

20240905

[ "PM7" ]

(CH3)2P=NEt H=-24.6 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "P", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8636000156402588, 0, 0, -0.39750000834465027, 0, -1.8210999965667725, -0.5202000141143799, -1.6349999904632568, 0.644599974155426, -0.757099986076355, 1.034000039100647, 0.9406999945640564, -0.669700026512146, 2.5074000358581543, 0.8271999955177307, -1.5508999824523926...

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 9, 1, 2, 10, 1, 2, 8, 1, 3, 11, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1 ]

-102.9264

null

WHSMC03

kJ/mol

null

-87.36192

kJ/mol

MOPAC_20/PM7_reference

(CH3)2S-BH3

20

0

1

[BH3][S](C)C

3.1.0

null

2024.03.5

[BH3][S](C)C

20240905

[ "PM7" ]

(CH3)2S-BH3 H=-10.6 HR=WEPS1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 16, 6, 6, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1 ]

[ "S", "C", "C", "H", "H", "H", "H", "H", "H", "B", "H", "H", "H" ]

[ 0, 0, 0, 1.8121999502182007, 0, 0, -0.3605000078678131, 0, -1.7762999534606934, 2.177799940109253, 0.038600001484155655, 1.037600040435791, -1.4501999616622925, 0.03590000048279762, -1.927899956703186, 2.211699962615967, -0.9150999784469604, -0.4528000056743622, 2.254600048065185...

[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 2, 7, 1, 2, 6, 1, 2, 4, 1, 3, 9, 1, 3, 8, 1, 3, 5, 1, 10, 12, 1, 10, 13, 1, 10, 11, 1 ]

-44.3504

null

WEPS1982

kJ/mol

null

-88.600384

kJ/mol

MOPAC_21/PM7_reference

(CH3)2S=S

21

0

1

C[S]([S])C

3.1.0

C[S+](C)[S-]

2024.03.5

C[S](C)[S]

20240905

[ "PM7" ]

(CH3)2S=S H=4.0 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 16, 16, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "S", "S", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.930999994277954, 0, 0, -0.5957000255584717, 0, -1.72160005569458, -0.595300018787384, -1.6496000289916992, 0.49309998750686646, -0.16869999468326569, -0.7975000143051147, -2.339900016784668, -1.6851999759674072, -0.09260000288486481, -1.7548999786376953, -0.33000001311...

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 3, 5, 1, 3, 7, 1, 3, 6, 1, 4, 9, 1, 4, 8, 1, 4, 10, 1 ]

16.736

null

WHSMC03

kJ/mol

null

11.782144

kJ/mol

MOPAC_22/PM7_reference

(CH3)3P=NEt

22

0

1

CC[N][P](C)(C)C

3.1.0

CC[N-][P+](C)(C)C

2024.03.5

CC[N][P](C)(C)C

20240905

[ "PM7" ]

(CH3)3P=NEt H=-24.6 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "P", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8636000156402588, 0, 0, -0.39750000834465027, 0, -1.8210999965667725, -0.5202000141143799, -1.6349999904632568, 0.644599974155426, -0.757099986076355, 1.034000039100647, 0.9406999945640564, -0.669700026512146, 2.5074000358581543, 0.8271999955177307, -1.5508999824523926...

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 9, 1, 2, 10, 1, 2, 8, 1, 3, 11, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1 ]

-102.9264

null

WHSMC03

kJ/mol

null

-87.36192

kJ/mol

MOPAC_23/PM7_reference

(CH3CH2)2O-BF3

23

0

1

FB(F)F.CCOCC

3.1.0

CCOCC.FB(F)F

2024.03.5

B(F)(F)F.CCOCC

20240905

[ "PM7" ]

(CH3CH2)2O-BF3 H=-343.8 HR=WEPS1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 8, 6, 6, 6, 6, 1, 1, 1, 1, 5, 9, 9, 9, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "B", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.454300045967102, 0, 0, -0.5598000288009644, 0, -1.336400032043457, 1.9047000408172607, -1.4217000007629395, -0.2904999852180481, -0.45669999718666077, 1.3243000507354736, -2.0599000453948975, 1.8365999460220337, 0.7372999787330627, -0.7265999913215637, 1.75839996337890...

[ 1, 3, 1, 1, 2, 1, 2, 6, 1, 2, 4, 1, 2, 7, 1, 3, 5, 1, 3, 9, 1, 3, 8, 1, 4, 14, 1, 4, 15, 1, 4, 16, 1, 5, 18, 1, 5, 17, 1, 5, 19, 1, 10, 13, 1, 10, 12, 1, 10, 11, 1 ]

-1,438.4592

null

WEPS1982

kJ/mol

null

-1,457.34996

kJ/mol

MOPAC_24/PM7_reference

(CH3CH2)2S-BH3

24

0

1

CC[S](CC)[BH3]

3.1.0

null

2024.03.5

[BH3][S](CC)CC

20240905

[ "PM7" ]

(CH3CH2)2S-BH3 H=-30.5 HR=WEPS1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 16, 6, 6, 6, 6, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "S", "C", "C", "C", "C", "H", "H", "H", "H", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8387999534606934, 0, 0, -0.40290001034736633, 0, -1.792099952697754, 2.3724000453948975, -1.3920999765396118, 0.2849999964237213, -0.07370000332593918, -1.329800009727478, -2.4435999393463135, 2.2323999404907227, 0.3849000036716461, -0.9591000080108643, 2.1925001144409...

[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 2, 6, 1, 2, 4, 1, 2, 7, 1, 3, 5, 1, 3, 8, 1, 3, 9, 1, 4, 15, 1, 4, 16, 1, 4, 14, 1, 5, 19, 1, 5, 17, 1, 5, 18, 1, 10, 12, 1, 10, 13, 1, 10, 11, 1 ]

-127.612

null

WEPS1982

kJ/mol

null

-137.452768

kJ/mol

MOPAC_25/PM7_reference

(CH3O)3SO

25

0

2

COS(OC)(OC)[O]

3.1.0

CO[S+2]([O-])(OC)OC

2024.03.5

COS([O])(OC)OC

20240905

[ "PM7" ]

(CH3O)3SO HR=WHSMC03 H=-164.1

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 16, 8, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "S", "O", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.6548999547958374, 0, 0, -0.4691999852657318, 0, -1.382099986076355, -0.5752000212669373, 1.3568999767303467, 0.7533000111579895, -0.5709999799728394, -1.3601000308990479, 0.7505000233650208, 2.4412999153137207, 0.0044999998062849045, -1.166700005531311, -1.379899978637...

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 6, 1, 4, 8, 1, 5, 7, 1, 6, 9, 1, 6, 10, 1, 6, 11, 1, 7, 12, 1, 7, 13, 1, 7, 14, 1, 8, 16, 1, 8, 15, 1, 8, 17, 1 ]

-686.5944

null

WHSMC03

kJ/mol

null

-624.71304

kJ/mol

MOPAC_26/PM7_reference

(Cp)2Cr2(NO)4

26

0

1

[O][N][Cr]1(C2C=CC=C2)N([O])[Cr](N1[O])([N][O])C1C=CC=C1

3.1.0

[O-][N-][Cr]1(C2C=CC=C2)N([O-])[Cr]([N-][O-])(C2C=CC=C2)N1[O-]

2024.03.5

C1=CC(C=C1)[Cr]2([N][O])N([O])[Cr](C3C=CC=C3)([N][O])N2[O]

20240905

[ "UHF", "PULAY", "PM7" ]

(Cp)2Cr2(NO)4 H=-29.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 24, 7, 7, 8, 24, 7, 6, 6, 7, 6, 6, 6, 8, 8, 1, 8, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "N", "N", "O", "Cr", "N", "C", "C", "N", "C", "C", "C", "O", "O", "H", "O", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3118999004364014, 0, 0, -0.09520000219345093, 0, -1.7080999612808228, 2.388200044631958, 1.1956000328063965, -0.14830000698566437, 2.4655001163482666, -1.7819000482559204, 0.18520000576972961, 2.538300037384033, -1.7589000463485718, 1.8945000171661377, -0.2221000045537...

[ 1, 3, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 4, 1, 2, 5, 1, 3, 16, 1, 5, 23, 1, 5, 9, 1, 5, 6, 1, 6, 13, 1, 7, 8, 2, 7, 15, 1, 7, 12, 1, 8, 18, 1, 8, 10, 1, 9, 14, 1, 10, 19, 1, 10, 11, 1, 11, 12, 2, 1...

-121.336

null

PW91D

kJ/mol

null

-245.592432

kJ/mol

MOPAC_27/PM7_reference

(Dimethylamino) acetonitrile

27

0

1

CN(CC#N)C

3.1.0

CN(C)CC#N

2024.03.5

CN(C)CC#N

20240905

[ "PM7" ]

(Dimethylamino) acetonitrile H=27.34 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.1557999849319458, 0, 0, 2.611299991607666, 0, 0.016200000420212746, 3.112499952316284, -0.39169999957084656, -1.3282999992370605, 2.8575000762939453, 0.6744999885559082, -2.3187999725341797, 4.5543999671936035, -0.7092000246047974, -1.260699987411499, 2.972100019454956...

[ 1, 2, 3, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 7, 1, 4, 5, 1, 4, 6, 1, 5, 11, 1, 5, 9, 1, 5, 10, 1, 6, 14, 1, 6, 13, 1, 6, 12, 1 ]

114.39056

null

NIST

kJ/mol

null

118.089216

kJ/mol

MOPAC_28/PM7_reference

(E)-1,3,5-Hexatriene

28

0

1

C=CC=CC=C

3.1.0

C=CC=CC=C

2024.03.5

C=CC=CC=C

20240905

[ "PM7" ]

(E)-1,3,5-Hexatriene H=40.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.0788999795913696, 0, 0, 1.8228000402450562, 0, 1.1109000444412231, 1.2417999505996704, 0.00019999999494757503, 2.446199893951416, 1.9931000471115112, 0, 3.561000108718872, 1.409999966621399, 0.0005000000237487257, 4.895599842071533, 2.151400089263916, 0.0001999999949...

[ 1, 2, 1, 2, 8, 1, 2, 3, 2, 3, 9, 1, 3, 4, 1, 4, 10, 1, 4, 5, 2, 5, 11, 1, 5, 6, 1, 6, 12, 1, 6, 7, 2, 7, 13, 1, 7, 14, 1 ]

167.7784

null

NIST

kJ/mol

null

167.406024

kJ/mol

MOPAC_29/PM7_reference

(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene

29

0

1

CC=CS(=O)(=O)c1ccc(cc1)C

3.1.0

CC=C[S+4](=O)(=O)c1ccc(C)cc1

2024.03.5

CC=CS(=O)(=O)C1=CC=C(C)C=C1

20240905

[ "PM7" ]

(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene H=-49.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 6, 16, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "S", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.07349999994039536, 0.1665000021457672, 0.20880000293254852, 1.267300009727478, 0.2651999890804291, 0.5691999793052673, 2.0989999771118164, 1.1924999952316284, -0.06719999760389328, 1.5784000158309937, 2.0130999088287354, -1.0702999830245972, 0.23510000109672546, 1.9133000373840332, -1...

[ 1, 6, 2, 1, 2, 1, 1, 14, 1, 2, 3, 2, 2, 15, 1, 3, 4, 1, 3, 7, 1, 4, 16, 1, 4, 5, 2, 5, 17, 1, 5, 6, 1, 6, 8, 1, 7, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 2, 8, 10, 2, 8, 11, 1, 11, 12, 2, 11, 21, 1, 12,...

-208.7816

null

NIST

kJ/mol

null

-235.990152

kJ/mol

MOPAC_30/PM7_reference

(E)-2,2,5,5-Tetramethyl-3-hexene

30

0

1

CC(C=CC(C)(C)C)(C)C

3.1.0

CC(C)(C)C=CC(C)(C)C

2024.03.5

CC(C)(C)C=CC(C)(C)C

20240905

[ "PM7" ]

(E)-2,2,5,5-Tetramethyl-3-hexene H=-39.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5403000116348267, 0, 0, 1.9967999458312988, 0, 1.4362000226974487, 2.3684000968933105, 1.083799958229065, 2.1191000938415527, 2.8254001140594482, 1.083799958229065, 3.554800033569336, 4.365499973297119, 1.0913000106811523, 3.5559000968933105, 2.0525999069213867, 1.21...

[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 10, 1, 5, 9, 1, 6, 17, 1, 6, 16, 1, 6, 18, 1, 7, 21, 1, 7, 20, 1, 7, 19, 1, 8, ...

-166.9416

null

NIST

kJ/mol

null

-153.519328

kJ/mol

MOPAC_31/PM7_reference

(E)-2-Butenenitrile

31

0

1

CC=CC#N

3.1.0

CC=CC#N

2024.03.5

CC=CC#N

20240905

[ "PM7" ]

(E)-2-Butenenitrile H=33.63 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4843000173568726, 0, 0, 3.6214001178741455, 0, 1.1233999729156494, 4.779799938201904, 0, 1.1324000358581543, 2.2053000926971436, 0, 1.1318000555038452, -0.4081000089645386, 0.8841999769210815, 0.5163000226020813, -0.4081000089645386, -0.8827999830245972, 0.51870000...

[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 8, 1, 2, 5, 2, 3, 5, 1, 3, 4, 3, 5, 9, 1 ]

140.70792

null

NIST

kJ/mol

null

138.42764

kJ/mol

MOPAC_32/PM7_reference

(E)-3,4-Di-tert-butyl-3-hexene

32

0

1

CCC(=C(C(C)(C)C)CC)C(C)(C)C

3.1.0

CCC(=C(CC)C(C)(C)C)C(C)(C)C

2024.03.5

CCC(=C(CC)C(C)(C)C)C(C)(C)C

20240905

[ "PM7" ]

(E)-3,4-Di-tert-butyl-3-hexene H=-40.22 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.06360000371932983, 0.06419999897480011, 0.07649999856948853, 1.4656000137329102, 0.07240000367164612, -0.0471000000834465, 2.020900011062622, 1.4738999605178833, -0.036400001496076584, 2.5689001083374023, 2.018199920654297, 1.073799967765808, 3.122299909591675, 3.4203999042510986, 1.0...

[ 1, 14, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 18, 1, 2, 3, 1, 2, 17, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 6, 1, 5, 21, 1, 5, 20, 1, 5, 19, 1, 6, 9, 1, 6, 8, 1, 6, 7, 1, 7, 22, 1, 7, 23, 1, 7, 24, 1, 8, ...

-168.28048

null

NIST

kJ/mol

null

-197.71492

kJ/mol

MOPAC_33/PM7_reference

(E)-3-(Methylamino)-1-phenyl-but-2-enone

33

0

1

C[NH]=C([CH]C(=O)c1ccccc1)C

3.1.0

C[NH+]=C(C)[CH-]C(=O)c1ccccc1

2024.03.5

CC(=[NH]C)[CH]C(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

(E)-3-(Methylamino)-1-phenyl-but-2-enone H=-12.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.0913000106811523, 0, 1.2067999839782715, 1.3875000476837158, 0.000699999975040555, 2.410099983215332, -0.007000000216066837, -0.014000000432133675, 2.413300037384033, -0.7009000182151794, -0.007199999876320362, 1.2051000595092773, 2.1080000400...

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 17, 1, 6, 18, 1, 7, 8, 1, 7, 13, 2, 8, 19, 1, 8, 9, 1, 9, 10, 2, 9, 12, 1, 10, 11, 1, 10, 20, 1, 11,...

-53.5552

null

NIST

kJ/mol

null

-45.530288

kJ/mol

MOPAC_34/PM7_reference

(MeCN)7.Br(-)

34

-1

1

CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br-]

3.1.0

Br.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N

2024.03.5

CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br]

20240905

[ "CHARGE=-1", "PM7" ]

(MeCN)7.Br(-) H=7.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 35, 7, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Br", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 4.098999977111816, 0, 0, 2.527600049972534, 0, -4.23769998550415, 0.9789999723434448, -4.029300212860107, 0.3249000012874603, -3.9800000190734863, 2.927999973297119, 1.1958999633789062, -0.3248000144958496, -2.106300115585327, 3.785900115966797, 0.2669000029563904, 2.0...

[ 2, 10, 3, 3, 9, 3, 4, 15, 3, 5, 14, 3, 6, 13, 3, 7, 12, 3, 8, 11, 3, 9, 17, 1, 10, 18, 1, 11, 19, 1, 12, 20, 1, 13, 21, 1, 14, 22, 1, 15, 16, 1, 16, 24, 1, 16, 25, 1, 16, 23, 1, 17, 28, 1, 17, 26, 1, 17...

29.288

null

NIST

kJ/mol

null

26.292256

kJ/mol

MOPAC_35/PM7_reference

(Trifluoromethyl)-benzene

35

0

1

FC(c1ccccc1)(F)F

3.1.0

FC(F)(F)c1ccccc1

2024.03.5

C1=CC=C(C=C1)C(F)(F)F

20240905

[ "PM7" ]

(Trifluoromethyl)-benzene H=-138.87 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 9, 9 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "F", "F", "F" ]

[ 0, 0, 0, 1.392699956893921, 0, 0, 2.0899999141693115, 0, 1.2074999809265137, 1.395300030708313, -0.001500000013038516, 2.4158999919891357, 0.0008999999845400453, -0.003700000001117587, 2.4237000942230225, -0.6899999976158142, -0.0035000001080334187, 1.2137999534606934, -2.1900999...

[ 1, 8, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]

-581.03208

null

NIST

kJ/mol

null

-575.3

kJ/mol

MOPAC_36/PM7_reference

(Z)-1,3,5-Hexatriene

36

0

1

C=CC=CC=C

3.1.0

C=CC=CC=C

2024.03.5

C=CC=CC=C

20240905

[ "PM7" ]

(Z)-1,3,5-Hexatriene H=41.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.0786999464035034, 0, 0, 1.823199987411499, 0, 1.1110999584197998, 1.2346999645233154, 0, 2.4421000480651855, 1.9221999645233154, 0.0007999999797903001, 3.5978000164031982, 3.3731000423431396, 0.0019000000320374966, 3.71560001373291, 3.999500036239624, 0.0027999999001...

[ 1, 2, 1, 2, 8, 1, 2, 3, 2, 3, 9, 1, 3, 4, 1, 4, 10, 1, 4, 5, 2, 5, 6, 1, 5, 11, 1, 6, 12, 1, 6, 7, 2, 7, 14, 1, 7, 13, 1 ]

171.9624

null

NIST

kJ/mol

null

172.175784

kJ/mol

MOPAC_37/PM7_reference

(Z)-2,2,5,5-Tetramethyl-3-hexene

37

0

1

CC(C=CC(C)(C)C)(C)C

3.1.0

CC(C)(C)C=CC(C)(C)C

2024.03.5

CC(C)(C)C=CC(C)(C)C

20240905

[ "PM7" ]

(Z)-2,2,5,5-Tetramethyl-3-hexene H=-30.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.007400000002235174, -0.055399999022483826, -0.09839999675750732, 1.537600040435791, -0.06840000301599503, -0.0005000000237487257, 2.1486001014709473, 1.305400013923645, 0.08370000123977661, 1.9479999542236328, 2.459199905395508, -0.5612000226974487, 1.0032000541687012, 2.910399913787842,...

[ 1, 11, 1, 1, 13, 1, 1, 2, 1, 1, 12, 1, 2, 7, 1, 2, 3, 1, 2, 8, 1, 3, 4, 2, 3, 14, 1, 4, 5, 1, 4, 15, 1, 5, 9, 1, 5, 10, 1, 5, 6, 1, 6, 18, 1, 6, 16, 1, 6, 17, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1, 8, ...

-126.7752

null

NIST

kJ/mol

null

-123.235536

kJ/mol

MOPAC_38/PM7_reference

(Z)-2-Butenenitrile

38

0

1

CC=CC#N

3.1.0

CC=CC#N

2024.03.5

CC=CC#N

20240905

[ "PM7" ]

(Z)-2-Butenenitrile H=32.03 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4838999509811401, 0, 0, 1.6765999794006348, 0, 2.41759991645813, 1.2333999872207642, 0, 3.488100051879883, 2.2311999797821045, 0.00009999999747378752, 1.1150000095367432, -0.40779998898506165, 0.8830000162124634, 0.5206999778747559, -0.4081999957561493, -0.8794999718...

[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 8, 1, 2, 5, 2, 3, 5, 1, 3, 4, 3, 5, 9, 1 ]

134.01352

null

NIST

kJ/mol

null

138.938088

kJ/mol

MOPAC_39/PM7_reference

-Te-S-(CH2)3-

39

0

1

C1CCS[Te]1

3.1.0

C1CS[Te]C1

2024.03.5

C1CS[Te]C1

20240905

[ "PM7" ]

-Te-S-(CH2)3- H=-1.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 52, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Te", "S", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.416300058364868, 0, 0, 0.0892999991774559, 0, -2.157399892807007, 1.4788000583648682, 0.45210000872612, -2.5908000469207764, 2.6012001037597656, -0.23739999532699585, -1.8198000192642212, -0.6963000297546387, 0.6696000099182129, -2.5225000381469727, -0.1392000019550323...

[ 1, 3, 1, 1, 2, 1, 2, 5, 1, 3, 4, 1, 3, 6, 1, 3, 7, 1, 4, 9, 1, 4, 8, 1, 4, 5, 1, 5, 10, 1, 5, 11, 1 ]

-7.5312

null

PW91D

kJ/mol

null

19.681536

kJ/mol

MOPAC_40/PM7_reference

1,(1-Piperidinyl) cyclohexanecarbonitrile

40

0

1

N#CC1(CCCCC1)N1CCCCC1

3.1.0

N#CC1(N2CCCCC2)CCCCC1

2024.03.5

C1CCC(CC1)(C#N)N2CCCCC2

20240905

[ "PM7" ]

1,(1-Piperidinyl) cyclohexanecarbonitrile H=0.84 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5311000347137451, 0, 0, 2.0759999752044678, 0, 1.430799961090088, 1.5628000497817993, 1.217900037765503, 2.2488999366760254, 0.009200000204145908, 1.2343000173568726, 2.198499917984009, -0.5170999765396118, 1.2239999771118164, 0.7605999708175659, 2.006200075149536, 1...

[ 1, 16, 1, 1, 2, 1, 1, 15, 1, 1, 6, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 20, 1, 3, 19, 1, 3, 4, 1, 4, 13, 1, 4, 5, 1, 4, 7, 1, 5, 6, 1, 5, 22, 1, 5, 21, 1, 6, 24, 1, 6, 23, 1, 7, 12, 1, 7, 8, 1, 8, ...

3.51456

null

NIST

kJ/mol

null

20.493232

kJ/mol

MOPAC_41/PM7_reference

1,1 Dimethoxy ethene

41

0

1

COC(=C)OC

3.1.0

C=C(OC)OC

2024.03.5

COC(=C)OC

20240905

[ "PM7" ]

1,1 Dimethoxy ethene H=-67.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3379000425338745, 0, 0, 1.5534000396728516, 0, 2.348400115966797, 1.5496000051498413, 0.013199999928474426, -2.348599910736084, 2.1798999309539795, -0.09489999711513519, 1.0729999542236328, 2.1789000034332275, 0.09210000187158585, -1.0741000175476074, -0.60449999570846...

[ 1, 7, 1, 1, 2, 2, 1, 8, 1, 2, 6, 1, 2, 5, 1, 3, 5, 1, 3, 9, 1, 3, 10, 1, 3, 11, 1, 4, 14, 1, 4, 13, 1, 4, 12, 1, 4, 6, 1 ]

-280.7464

null

NIST

kJ/mol

null

-267.332496

kJ/mol

MOPAC_42/PM7_reference

1,1',2,2'-Tetranitro-1,2-dichloroethane

42

0

1

ClC(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)N(=O)=O

3.1.0

O=[N+2](=O)C(Cl)([N+2](=O)=O)C(Cl)([N+2](=O)=O)[N+2](=O)=O

2024.03.5

C(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)(N(=O)=O)Cl

20240905

[ "PM7" ]

1,1',2,2'-Tetranitro-1,2-dichloroethane H=8.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 7, 8, 8, 17, 17, 7, 8, 8, 7, 8, 8, 7, 8, 8 ]

[ "C", "C", "N", "O", "O", "Cl", "Cl", "N", "O", "O", "N", "O", "O", "N", "O", "O" ]

[ -0.011800000444054604, 0.025499999523162842, 0.05920000001788139, 1.516800045967102, 0.0272000003606081, -0.029200000688433647, 2.04830002784729, 1.4811999797821045, -0.14149999618530273, 2.2825000286102295, 1.863800048828125, -1.2610000371932983, 2.158400058746338, 2.0817999839782715, 0...

[ 1, 7, 1, 1, 2, 1, 1, 11, 1, 1, 8, 1, 2, 14, 1, 2, 3, 1, 2, 6, 1, 3, 4, 2, 3, 5, 2, 8, 9, 2, 8, 10, 2, 11, 12, 2, 11, 13, 2, 14, 15, 2, 14, 16, 2 ]

35.9824

null

NIST

kJ/mol

null

0.928848

kJ/mol

MOPAC_43/PM7_reference

1,1',2-Trichloro-1,2,2'-trifluoroethane

43

0

1

FC(C(Cl)(F)F)(Cl)Cl

3.1.0

FC(F)(Cl)C(F)(Cl)Cl

2024.03.5

C(C(F)(Cl)Cl)(F)(F)Cl

20240905

[ "PM7" ]

1,1',2-Trichloro-1,2,2'-trifluoroethane H=-173.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 9, 17, 17, 17, 9, 9 ]

[ "C", "C", "F", "Cl", "Cl", "Cl", "F", "F" ]

[ 0, 0, 0, 1.5582000017166138, 0, 0, -0.45410001277923584, 0, -1.2506999969482422, -0.7461000084877014, 1.3502000570297241, 0.843500018119812, 2.2553999423980713, 1.417199969291687, 0.7592999935150146, 2.184000015258789, -1.4491000175476074, 0.7656000256538391, -0.4934000074863434,...

[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 8, 1, 2, 5, 1, 2, 6, 1 ]

-726.7608

null

NIST

kJ/mol

null

-731.831808

kJ/mol

MOPAC_44/PM7_reference

1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene

44

0

1

CC(C(c1ccccc1)(C)C)(c1ccccc1)C

3.1.0

CC(C)(c1ccccc1)C(C)(C)c1ccccc1

2024.03.5

CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2

20240905

[ "PM7" ]

1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene H=13.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.398800015449524, 0, 0, 2.1131999492645264, 0, 1.1956000328063965, 1.4401999711990356, -0.00279999990016222, 2.4147000312805176, 0.047600001096725464, -0.00559999980032444, 2.4274001121520996, -0.6647999882698059, -0.00430000014603138, 1.2307000160217285, -0.77770000696...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 23, 1, 7, 8, 1, 7, 10, 1, 7, 9, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1, 9, 27, 1, 9, 29, 1, 9, ...

57.3208

null

NIST

kJ/mol

null

76.638328

kJ/mol

MOPAC_45/PM7_reference

1,1'-Diadamantylketone

45

0

1

O=C(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3

3.1.0

O=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2

2024.03.5

C1C2CC3CC1CC(C2)(C3)C(=O)C45CC6CC(CC(C6)C4)C5

20240905

[ "PM7" ]

1,1'-Diadamantylketone H=-87.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.539199948310852, 0, 0, 2.054800033569336, 0, 1.451200008392334, 1.538599967956543, -1.2529000043869019, 2.1828999519348145, -0.0006000000284984708, -1.250599980354309, 2.181999921798706, -0.5065000057220459, -1.256600022315979, 0.7289000153541565, 2.050100088119507, ...

[ 1, 23, 1, 1, 2, 1, 1, 24, 1, 1, 6, 1, 2, 7, 1, 2, 25, 1, 2, 3, 1, 3, 27, 1, 3, 26, 1, 3, 4, 1, 4, 8, 1, 4, 5, 1, 4, 28, 1, 5, 6, 1, 5, 29, 1, 5, 30, 1, 6, 9, 1, 6, 31, 1, 7, 32, 1, 7, 33, 1, 7, ...

-367.7736

null

NIST

kJ/mol

null

-339.188512

kJ/mol

MOPAC_46/PM7_reference

1,1'-Diphenyl-1,1'-bicyclohexyl

46

0

1

C1CCC(CC1)(c1ccccc1)C1(CCCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCCC3)CCCCC2)cc1

2024.03.5

C1CCC(CC1)(C2=CC=CC=C2)C3(CCCCC3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1'-Diphenyl-1,1'-bicyclohexyl H=10.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.5505000352859497, 0, 0, -0.5716999769210815, 0, -1.4241000413894653, -0.10239999741315842, 1.2424999475479126, -2.1893999576568604, 1.4289000034332275, 1.3077000379562378, -2.191699981689453, 1.9674999713897705, 1.2884999513626099, -0.7548999786376953, 2.09910011291503...

[ 1, 3, 1, 1, 2, 1, 1, 26, 1, 1, 25, 1, 2, 6, 1, 2, 19, 1, 2, 7, 1, 3, 4, 1, 3, 28, 1, 3, 27, 1, 4, 29, 1, 4, 5, 1, 4, 30, 1, 5, 32, 1, 5, 31, 1, 5, 6, 1, 6, 33, 1, 6, 34, 1, 7, 11, 1, 7, 13, 1, 7, ...

43.5136

null

NIST

kJ/mol

null

33.898768

kJ/mol

MOPAC_47/PM7_reference

1,1'-Diphenyl-1,1'-bicyclopentyl

47

0

1

C1CCC(C1)(c1ccccc1)C1(CCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCC3)CCCC2)cc1

2024.03.5

C1CCC(C1)(C2=CC=CC=C2)C3(CCCC3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1'-Diphenyl-1,1'-bicyclopentyl H=26.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.537500023841858, 0, 0, 2.0164999961853027, 0, 1.4782999753952026, -0.44929999113082886, -0.3788999915122986, 1.419600009918213, 0.8259000182151794, -0.6564000248908997, 2.230299949645996, 3.262200117111206, -0.8554999828338623, 1.621899962425232, 2.305999994277954, 1...

[ 1, 24, 1, 1, 23, 1, 1, 2, 1, 1, 4, 1, 2, 26, 1, 2, 25, 1, 2, 3, 1, 3, 6, 1, 3, 7, 1, 3, 5, 1, 4, 28, 1, 4, 27, 1, 4, 5, 1, 5, 30, 1, 5, 29, 1, 6, 10, 2, 6, 12, 1, 7, 16, 1, 7, 17, 1, 7, 13, 1, 8, ...

111.2944

null

NIST

kJ/mol

null

96.102296

kJ/mol

MOPAC_48/PM7_reference

1,1,1,2-Tetraphenylethane

48

0

1

c1ccc(cc1)CC(c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1,1,2-Tetraphenylethane H=87.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.5586999654769897, 0, 0, 2.1514999866485596, 0, 1.4005000591278076, 2.1145999431610107, -1.2856999635696411, -0.6031000018119812, 1.9449000358581543, 1.2111999988555908, -0.8317999839782715, -0.5874999761581421, 1.3307000398635864, 0.36550000309944153, 1.516899943351745...

[ 1, 28, 1, 1, 2, 1, 1, 6, 1, 1, 27, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 10, 2, 4, 9, 1, 5, 12, 2, 5, 11, 1, 6, 13, 2, 6, 14, 1, 7, 29, 1, 7, 15, 2, 8, 30, 1, 8, 16, 1, 9, 17, 2, 9, ...

365.2632

null

NIST

kJ/mol

null

375.580944

kJ/mol

MOPAC_49/PM7_reference

1,1,1-Ethanetricarbonitrile

49

0

1

N#CC(C#N)(C#N)C

3.1.0

CC(C#N)(C#N)C#N

2024.03.5

CC(C#N)(C#N)C#N

20240905

[ "PM7" ]

1,1,1-Ethanetricarbonitrile H=100.97 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 7, 6, 7, 6, 7, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "N", "C", "N", "H", "H", "H" ]

[ 0, 0, 0, 1.5420000553131104, 0, 0, 2.032599925994873, 0, 1.3801000118255615, 2.410599946975708, 0.00009999999747378752, 2.470400094985962, 2.0309998989105225, 1.1964000463485718, -0.6894999742507935, 2.406899929046631, 2.1417999267578125, -1.2339999675750732, 2.032599925994873, ...

[ 1, 9, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 7, 1, 2, 5, 1, 2, 3, 1, 3, 4, 3, 5, 6, 3, 7, 8, 3 ]

422.45848

null

NIST

kJ/mol

null

396.58044

kJ/mol

MOPAC_50/PM7_reference

1,1,1-Tribromoethane

50

0

1

CC(Br)(Br)Br

3.1.0

CC(Br)(Br)Br

2024.03.5

CC(Br)(Br)Br

20240905

[ "PM7" ]

1,1,1-Tribromoethane H=-1.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 35, 35, 35, 1, 1, 1 ]

[ "C", "C", "Br", "Br", "Br", "H", "H", "H" ]

[ 0, 0, 0, 1.4983999729156494, 0, 0, 2.18149995803833, 0, 1.836400032043457, 2.1814000606536865, -1.590399980545044, -0.91839998960495, 2.1810998916625977, 1.590499997138977, -0.9182999730110168, -0.42649999260902405, -0.002099999925121665, -1.0188000202178955, -0.42660000920295715...

[ 1, 6, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-4.6024

null

NIST

kJ/mol

null

-1.393272

kJ/mol

MOPAC_51/PM7_reference

1,1,1-Trichloroethane

51

0

1

CC(Cl)(Cl)Cl

3.1.0

CC(Cl)(Cl)Cl

2024.03.5

CC(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

1,1,1-Trichloroethane H=-35.5 HR=C&P1970 S=77.22 CP=22.3

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 17, 17, 17, 1, 1, 1 ]

[ "C", "C", "Cl", "Cl", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 1.492300033569336, 0, 0, 2.125200033187866, 0, 1.6506999731063843, 2.125200033187866, -1.4296000003814697, -0.8253999948501587, 2.125200033187866, 1.4296000003814697, -0.8253999948501587, -0.42309999465942383, 0.8845999836921692, 0.510699987411499, -0.42309999465942383, ...

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-148.532

null

C&P1970

kJ/mol

null

323.08848

J/mol/K

93.3032

J/mol/K

null

-151.912672

kJ/mol

MOPAC_52/PM7_reference

1,1,1-Tricyano-2-phenyl ethane

52

0

1

N#CC(Cc1ccccc1)(C#N)C#N

3.1.0

N#CC(C#N)(C#N)Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)C(C#N)(C#N)C#N

20240905

[ "PM7" ]

1,1,1-Tricyano-2-phenyl ethane H=129.24 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "N", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4634000062942505, 0, 0, 2.6173999309539795, 0, 0.00989999994635582, -0.5504000186920166, 1.4423999786376953, -0.20679999887943268, -0.5099999904632568, -0.8981000185012817, -1.0365999937057495, -0.921999990940094, -1.604099988937378, -1.8513000011444092, -0.46669998764...

[ 1, 5, 1, 1, 4, 1, 1, 2, 1, 1, 7, 1, 2, 3, 3, 4, 9, 1, 4, 15, 1, 4, 16, 1, 5, 6, 3, 7, 8, 3, 9, 10, 2, 9, 14, 1, 10, 11, 1, 10, 17, 1, 11, 18, 1, 11, 12, 2, 12, 19, 1, 12, 13, 1, 13, 20, 1, 13, 14, 2...

540.74016

null

NIST

kJ/mol

null

521.51468

kJ/mol

MOPAC_53/PM7_reference

1,1,1-Trifluoro-2-iodoethane

53

0

1

ICC(F)(F)F

3.1.0

FC(F)(F)CI

2024.03.5

C(C(F)(F)F)I

20240905

[ "PM7" ]

1,1,1-Trifluoro-2-iodoethane H=-155.05 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 9, 1, 1, 9, 9, 53 ]

[ "C", "C", "F", "H", "H", "F", "F", "I" ]

[ 0, 0, 0, 1.5197999477386475, 0, 0, -0.5590999722480774, 0, -1.2086999416351318, 1.920199990272522, -0.8744000196456909, -0.5511999726295471, 1.9212000370025635, -0.05849999934434891, 1.0313999652862549, -0.5626000165939331, 1.0240999460220337, 0.6388000249862671, -0.5099999904632...

[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 2, 4, 1, 2, 5, 1 ]

-648.7292

null

NIST

kJ/mol

null

-632.733768

kJ/mol

MOPAC_54/PM7_reference

1,1,1-Trifluoroethane

54

0

1

CC(F)(F)F

3.1.0

CC(F)(F)F

2024.03.5

CC(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

1,1,1-Trifluoroethane I=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 9, 9, 9, 1, 1, 1 ]

[ "C", "C", "F", "F", "F", "H", "H", "H" ]

[ 0, 0, 0, 1.5120999813079834, 0, 0, 2.0604000091552734, 0, 1.215999960899353, 2.0604000091552734, -1.0530999898910522, -0.6079999804496765, 2.0604000091552734, 1.0530999898910522, -0.6079999804496765, -0.41029998660087585, 0.8860999941825867, 0.5116000175476074, -0.410299986600875...

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-748.5176

null

NIST

kJ/mol

13.8

null

LLNBS82

eV

279.9096

J/mol/K

78.19896

J/mol/K

2.32

MCC1963

D

-731.158184

kJ/mol

MOPAC_55/PM7_reference

1,1,1-Trinitroethane

55

0

1

CC(N(=O)=O)(N(=O)=O)N(=O)=O

3.1.0

CC([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O

2024.03.5

CC(N(=O)=O)(N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

1,1,1-Trinitroethane H=-12.4 HR=IP1973

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 7, 6, 7, 8, 7, 6, 8, 8, 8, 8, 8, 1, 1, 1 ]

[ "N", "C", "N", "O", "N", "C", "O", "O", "O", "O", "O", "H", "H", "H" ]

[ 0.02239999920129776, 0.034299999475479126, 0.004800000227987766, 1.559499979019165, -0.007899999618530273, -0.029899999499320984, 2.0855000019073486, 1.4365999698638916, 0.019600000232458115, 1.2903000116348267, 2.2967000007629395, 0.3093999922275543, 2.0485999584198, -0.7522000074386597, ...

[ 1, 8, 2, 1, 2, 1, 1, 9, 2, 2, 6, 1, 2, 3, 1, 2, 5, 1, 3, 7, 2, 3, 4, 2, 5, 10, 2, 5, 11, 2, 6, 12, 1, 6, 14, 1, 6, 13, 1 ]

-51.8816

null

IP1973

kJ/mol

null

-3.372304

kJ/mol

MOPAC_56/PM7_reference

1,1,2,2-Tetra-t-butylethane

56

0

1

CC(C(C(C)(C)C)C(C(C)(C)C)C(C)(C)C)(C)C

3.1.0

CC(C)(C)C(C(C(C)(C)C)C(C)(C)C)C(C)(C)C

2024.03.5

CC(C)(C)C(C(C(C)(C)C)C(C)(C)C)C(C)(C)C

20240905

[ "INT", "PM7" ]

1,1,2,2-Tetra-t-butylethane H=-59.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.586400032043457, 0, 0, 2.3770999908447266, 0, 1.3602999448776245, 3.8605000972747803, -0.3986999988555908, 1.118899941444397, 2.4182000160217285, 1.292099952697754, 2.1879000663757324, 1.8384000062942505, -1.1287000179290771, 2.2708001136779785, 2.2263998985290527, 0...

[ 1, 19, 1, 1, 15, 1, 1, 2, 1, 1, 11, 1, 2, 7, 1, 2, 20, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1, 4, 21, 1, 4, 22, 1, 4, 23, 1, 5, 24, 1, 5, 42, 1, 5, 26, 1, 6, 27, 1, 6, 48, 1, 6, 29, 1, 7, 10, 1, 7,...

-250.6216

null

NIST

kJ/mol

null

-232.224552

kJ/mol

MOPAC_57/PM7_reference

1,1,2,2-Tetrachloroethane

57

0

1

ClC(C(Cl)Cl)Cl

3.1.0

ClC(Cl)C(Cl)Cl

2024.03.5

C(C(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

1,1,2,2-Tetrachloroethane H=-37.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 17, 17, 17, 17, 1, 1 ]

[ "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.507699966430664, 0, 0, -0.580299973487854, 0, -1.6693999767303467, -0.5830000042915344, -1.4768999814987183, 0.7739999890327454, 2.0906999111175537, -0.007699999958276749, 1.6679999828338623, 2.0878000259399414, 1.482100009918213, -0.767799973487854, -0.472000002861022...

[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 6, 1, 2, 8, 1, 2, 5, 1 ]

-155.6448

null

NIST

kJ/mol

null

-150.921064

kJ/mol

MOPAC_58/PM7_reference

1,1,2,2-Tetraphenylethane

58

0

1

c1ccc(cc1)C(C(c1ccccc1)c1ccccc1)c1ccccc1

3.1.0

c1ccc(C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)C(C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1,2,2-Tetraphenylethane H=85.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.5539000034332275, 0, 0, 2.041100025177002, 0, 1.4285999536514282, 2.155600070953369, 1.1642999649047852, -0.7440999746322632, -0.48829999566078186, -1.277999997138977, 0.6376000046730042, -0.6047999858856201, 0.14329999685287476, -1.3730000257492065, 1.9702999591827393...

[ 1, 6, 1, 1, 2, 1, 1, 27, 1, 1, 5, 1, 2, 4, 1, 2, 28, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 9, 2, 4, 10, 1, 5, 12, 2, 5, 11, 1, 6, 13, 2, 6, 14, 1, 7, 29, 1, 7, 15, 2, 8, 30, 1, 8, 16, 1, 9, 17, 1, 9, ...

357.3136

null

NIST

kJ/mol

null

359.472544

kJ/mol

MOPAC_59/PM7_reference

1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether

59

0

1

FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl

3.1.0

FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

2024.03.5

C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F

20240905

[ "PM7" ]

1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether H=-810.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5526000261306763, 0, 0, 1.9194999933242798, 0, 1.3291000127792358, 3.303299903869629, -0.029600000008940697, 1.6520999670028687, 3.2509000301361084, -0.5601999759674072, 3.100399971008301, 4.660999774932861, -0.8270000219345093, 3.7356998920440674, 4.632500171661377, ...

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 27, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 29, 1, 4, 28, 1, 4, 5, 1, 5, 14, 1, 5, 6, 1, 5, 13, 1, 6, 15, 1, 6, 16, 1, 6, 7, 1, 7, 18, 1, 7, 8, 1, 7, 17, 1, 8, ...

-3,391.9688

null

NIST

kJ/mol

null

-3,364.538496

kJ/mol

MOPAC_60/PM7_reference

1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether

60

0

1

FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl

3.1.0

FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

2024.03.5

C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F

20240905

[ "INT", "PM7" ]

1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether H=-810.684 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5507999658584595, 0, 0, 1.9191999435424805, 0, 1.3316999673843384, 3.279099941253662, -0.1881999969482422, 1.6611000299453735, 3.4247000217437744, -1.6728999614715576, 2.051800012588501, 4.762499809265137, -2.015000104904175, 2.797600030899048, 4.993299961090088, -3....

[ 1, 9, 1, 1, 2, 1, 1, 27, 1, 1, 10, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 29, 1, 4, 5, 1, 4, 28, 1, 5, 14, 1, 5, 6, 1, 5, 13, 1, 6, 15, 1, 6, 7, 1, 6, 16, 1, 7, 18, 1, 7, 17, 1, 7, 8, 1, 8, ...

-3,391.901856

null

NIST

kJ/mol

null

-3,373.07804

kJ/mol

MOPAC_61/PM7_reference

1,1,4-Trimethylcycloheptane

61

0

1

CC1CCCCC(CC1)(C)C

3.1.0

CC1CCCCC(C)(C)CC1

2024.03.5

CC1CCCCC(C)(C)CC1

20240905

[ "PM7" ]

1,1,4-Trimethylcycloheptane H=-50.26 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5465999841690063, 0, 0, 2.2098000049591064, 0, 1.3831000328063965, 2.4077999591827393, 1.4144999980926514, 1.9575999975204468, 1.6589000225067139, 1.6335999965667725, 3.278700113296509, 0.19519999623298645, 2.0715999603271484, 3.077899932861328, -0.6313999891281128, ...

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 8, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 3, 15, 1, 4, 17, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 7, 1, 6, 20, 1, 6, 11, 1, 7, 8, 1, 7, ...

-210.28784

null

NIST

kJ/mol

null

-199.852944

kJ/mol

MOPAC_62/PM7_reference

1,1-Bis(difluoroamine)heptane

62

0

1

CCCCCCC(N(F)F)N(F)F

3.1.0

CCCCCCC(N(F)F)N(F)F

2024.03.5

CCCCCCC(N(F)F)N(F)F

20240905

[ "PM7" ]

1,1-Bis(difluoroamine)heptane H=-52.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 9, 9, 9, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "N", "F", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.03909999877214432, -0.008500000461935997, 0.05730000138282776, 1.4807000160217285, 0.07039999961853027, 0.1995999962091446, 1.9912999868392944, 1.4852999448776245, -0.10499999672174454, 3.517699956893921, 1.5492000579833984, 0.03539999946951866, 4.029799938201904, 2.9700000286102295, ...

[ 1, 15, 1, 1, 2, 1, 1, 14, 1, 1, 16, 1, 2, 17, 1, 2, 3, 1, 2, 18, 1, 3, 20, 1, 3, 4, 1, 3, 19, 1, 4, 21, 1, 4, 5, 1, 4, 22, 1, 5, 24, 1, 5, 6, 1, 5, 23, 1, 6, 25, 1, 6, 7, 1, 6, 26, 1, 7, 27, 1, 7,...

-220.9152

null

NIST

kJ/mol

null

-213.94884

kJ/mol

MOPAC_63/PM7_reference

1,1-Diacetoxyethane

63

0

1

CC(OC(=O)C)OC(=O)C

3.1.0

CC(=O)OC(C)OC(C)=O

2024.03.5

CC(OC(=O)C)OC(=O)C

20240905

[ "PM7" ]

1,1-Diacetoxyethane H=-194.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 8, 6, 6, 8, 6, 8, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "O", "C", "O", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.09239999949932098, -0.07039999961853027, -0.0414000004529953, -0.14489999413490295, 0.7644000053405762, -0.8755999803543091, 0.3294000029563904, 2.177999973297119, -0.8953999876976013, -0.9160000085830688, 0.5332000255584717, -1.9642000198364258, -1.4717999696731567, -0.7669000029563904,...

[ 1, 2, 2, 2, 4, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 13, 1, 4, 5, 1, 5, 10, 1, 5, 6, 1, 5, 14, 1, 6, 7, 1, 7, 9, 1, 7, 8, 2, 9, 16, 1, 9, 17, 1, 9, 15, 1, 10, 19, 1, 10, 18, 1, 10, 20, 1 ]

-812.5328

null

NIST

kJ/mol

null

-820.892432

kJ/mol

MOPAC_64/PM7_reference

1,1-Dibromoethane

64

0

1

CC(Br)Br

3.1.0

CC(Br)Br

2024.03.5

CC(Br)Br

20240905

[ "PM7" ]

1,1-Dibromoethane H=-9.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 35, 35, 1, 1, 1, 1 ]

[ "C", "C", "Br", "Br", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5027999877929688, 0, 0, 2.1942999362945557, 0, 1.8317999839782715, 2.1940999031066895, -1.5649000406265259, -0.9526000022888184, -0.435699999332428, -0.878600001335144, 0.5030999779701233, -0.41119998693466187, 0.01140000019222498, -1.0226000547409058, -0.4108999967575...

[ 1, 6, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 2, 4, 1, 2, 8, 1, 2, 3, 1 ]

-41.0032

null

NIST

kJ/mol

null

-32.271192

kJ/mol

MOPAC_65/PM7_reference

1,1-Dibutoxypropane

65

0

1

CCC(OCCCC)OCCCC

3.1.0

CCCCOC(CC)OCCCC

2024.03.5

CCCCOC(CC)OCCCC

20240905

[ "PM7" ]

1,1-Dibutoxypropane H=-132.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.07069993019104, 0, 1.4321000576019287, 3.602099895477295, 0.07020000368356705, 1.4240000247955322, 3.9625000953674316, 0.12939999997615814, 2.7943999767303467, 5.196000099182129, -0.4472000002861023, 3.1540000438690186, 6.240499973297119, 0....

[ 1, 16, 1, 1, 2, 1, 1, 14, 1, 1, 15, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 4, 1, 3, 20, 1, 3, 19, 1, 4, 22, 1, 4, 21, 1, 4, 5, 1, 5, 6, 1, 6, 23, 1, 6, 7, 1, 6, 12, 1, 7, 8, 1, 8, 25, 1, 8, 24, 1, 8, ...

-552.7064

null

NIST

kJ/mol

null

-554.903

kJ/mol

MOPAC_66/PM7_reference

1,1-Dichloro-1-nitro-propane

66

0

1

CCC(N(=O)=O)(Cl)Cl

3.1.0

CCC(Cl)(Cl)[N+2](=O)=O

2024.03.5

CCC(N(=O)=O)(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloro-1-nitro-propane H=-40.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 6, 7, 17, 17, 8, 8, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "Cl", "Cl", "O", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5253000259399414, 0, 0, 2.1031999588012695, 0, 1.399999976158142, 1.7907999753952026, 1.2863999605178833, 2.1582999229431152, 3.8729000091552734, -0.08370000123977661, 1.320199966430664, 1.5354000329971313, -1.3791999816894531, 2.3297998905181885, 1.7853000164031982, ...

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 9, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 5, 1, 3, 4, 1, 3, 6, 1, 4, 7, 2, 4, 8, 2 ]

-168.1968

null

NIST

kJ/mol

null

-148.51108

kJ/mol

MOPAC_67/PM7_reference

1,1-Dichloroethane

67

0

1

CC(Cl)Cl

3.1.0

CC(Cl)Cl

2024.03.5

CC(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloroethane H=-30.5 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 17, 17, 1, 1, 1, 1 ]

[ "C", "C", "Cl", "Cl", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4986000061035156, 0, 0, -0.5963000059127808, 0, -1.6734999418258667, -0.5985000133514404, -1.4745999574661255, 0.7882000207901001, -0.47540000081062317, 0.8571000099182129, 0.5163000226020813, 1.9115999937057495, -0.038600001484155655, 1.0217000246047974, 1.92830002307...

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 7, 1, 2, 8, 1, 2, 6, 1 ]

-127.612

null

WHSMC03

kJ/mol

null

-132.034488

kJ/mol

MOPAC_68/PM7_reference

1,1-Dichloroethylene

68

0

1

ClC(=C)Cl

3.1.0

C=C(Cl)Cl

2024.03.5

C=C(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloroethylene H=0.6 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6 ]

[ 6, 6, 17, 17, 1, 1 ]

[ "C", "C", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.3229999542236328, 0, 0, -0.9311000108718872, 0, -1.4240000247955322, -0.9305999875068665, 0, 1.424399971961975, 1.9266999959945679, 0, 0.9007999897003174, 1.926900029182434, 0, -0.900600016117096 ]

[ 1, 3, 1, 1, 2, 2, 1, 4, 1, 2, 6, 1, 2, 5, 1 ]

2.5104

null

WHSMC03

kJ/mol

null

0.677808

kJ/mol

MOPAC_69/PM7_reference

1,1-Diethoxy ethane

69

0

1

CCOC(OCC)C

3.1.0

CCOC(C)OCC

2024.03.5

CCOC(C)OCC

20240905

[ "PM7" ]

1,1-Diethoxy ethane H=-108.41 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 8, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.010099999606609344, -0.09480000287294388, -0.07559999823570251, 1.5062999725341797, -0.13030000030994415, 0.06889999657869339, 1.816499948501587, 1.0514999628067017, 0.7736999988555908, 3.196000099182129, 1.3499000072479248, 0.8892999887466431, 3.719599962234497, 1.9630999565124512, -...

[ 1, 11, 1, 1, 9, 1, 1, 2, 1, 1, 10, 1, 2, 12, 1, 2, 6, 1, 2, 3, 1, 3, 4, 1, 4, 5, 1, 4, 14, 1, 4, 13, 1, 5, 15, 1, 5, 16, 1, 5, 17, 1, 6, 7, 1, 7, 8, 1, 7, 18, 1, 7, 19, 1, 8, 21, 1, 8, 20, 1, 8, ...

-453.58744

null

NIST

kJ/mol

null

-471.482408

kJ/mol

MOPAC_70/PM7_reference

1,1-Difluoroethane

70

0

1

CC(F)F

3.1.0

CC(F)F

2024.03.5

CC(F)F

20240905

[ "PM7" ]

1,1-Difluoroethane D=2.3 H=-118.8 HR=C&P1970 I=12.8 IR=LLNBS82 DR=MCC1963

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 9, 9, 1, 1, 1, 1 ]

[ "C", "C", "F", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5234999656677246, 0, 0, 1.9946000576019287, 0, 1.2632999420166016, 1.9941999912261963, -1.173799991607666, -0.46779999136924744, 1.982300043106079, 0.8550000190734863, -0.580299973487854, -0.3995000123977661, 0.9164999723434448, 0.4546999931335449, -0.3993000090122223,...

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-497.0592

null

C&P1970

kJ/mol

12.8

null

LLNBS82

eV

null

2.3

MCC1963

D

-473.87984

kJ/mol

MOPAC_71/PM7_reference

1,1-Dimethoxy-2-butene

71

0

1

CC=CC(OC)OC

3.1.0

CC=CC(OC)OC

2024.03.5

CC=CC(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-2-butene H=-72.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 8, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4118000268936157, 0, 0, 2.0130999088287354, 0, 1.280400037765503, 1.6378999948501587, 1.169700026512146, 1.9829000234603882, 0.7310000061988831, 0.9679999947547913, 3.047499895095825, 3.4844000339508057, 0.12770000100135803, 1.0099999904632568, 4.083399772644043, -0....

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 3, 1, 3, 6, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 5, 13, 1, 5, 15, 1, 5, 14, 1, 6, 7, 2, 6, 16, 1, 7, 17, 1, 7, 8, 1, 8, 19, 1, 8, 20, 1, 8, 18, 1 ]

-302.9216

null

NIST

kJ/mol

null

-322.686816

kJ/mol

MOPAC_72/PM7_reference

1,1-Dimethoxy-butane

72

0

1

CCCC(OC)OC

3.1.0

CCCC(OC)OC

2024.03.5

CCCC(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-butane H=-101.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 8, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.023800000548362732, 0.16290000081062317, 0.18930000066757202, 1.4341000318527222, 0.1696999967098236, 0.13689999282360077, 2.0480000972747803, 1.4391000270843506, 0.11249999701976776, 2.2093000411987305, 1.8724000453948975, -1.22160005569458, 1.1272000074386597, 2.587399959564209, -1.7...

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 9, 1, 2, 3, 1, 3, 4, 1, 3, 6, 1, 3, 12, 1, 4, 5, 1, 5, 15, 1, 5, 13, 1, 5, 14, 1, 6, 17, 1, 6, 16, 1, 6, 7, 1, 7, 19, 1, 7, 8, 1, 7, 18, 1, 8, 20, 1, 8, 21, 1, 8, ...

-425.5128

null

NIST

kJ/mol

null

-429.19472

kJ/mol

MOPAC_73/PM7_reference

1,1-Dimethoxy-trimethylamine

73

0

1

COC(N(C)C)OC

3.1.0

COC(OC)N(C)C

2024.03.5

CN(C)C(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-trimethylamine H=-85 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 8, 6, 8, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "C", "O", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4144999980926514, 0, 0, 2.0123000144958496, 0, 1.2806999683380127, 1.4012000560760498, -1.055400013923645, 2.0030999183654785, 1.7609000205993652, -1.0896999835968018, 3.3719000816345215, 3.4340999126434326, -0.2777999937534332, 1.0946999788284302, 4.096700191497803, ...

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 3, 1, 3, 6, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 5, 14, 1, 5, 15, 1, 5, 13, 1, 6, 7, 1, 6, 8, 1, 7, 17, 1, 7, 18, 1, 7, 16, 1, 8, 20, 1, 8, 21, 1, 8, 19, 1 ]

-355.64

null

NIST

kJ/mol

null

-368.388648

kJ/mol

MOPAC_74/PM7_reference

1,1-Dimethoxycyclopentane

74

0

1

COC1(OC)CCCC1

3.1.0

COC1(OC)CCCC1

2024.03.5

COC1(CCCC1)OC

20240905

[ "PM7" ]

1,1-Dimethoxycyclopentane H=-95.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5455000400543213, 0, 0, 1.9745999574661255, 0, 1.4736000299453735, 0.7250999808311462, -0.33009999990463257, 2.3150999546051025, -0.48829999566078186, 0.04659999907016754, 1.458899974822998, -0.5144000053405762, 1.1656999588012695, -0.5949000120162964, -0.5669000148773...

[ 1, 8, 1, 1, 6, 1, 1, 2, 1, 1, 5, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 4, 15, 1, 4, 14, 1, 5, 16, 1, 5, 17, 1, 6, 7, 1, 7, 19, 1, 7, 18, 1, 7, 20, 1, 8, 9, 1, 9, ...

-397.48

null

NIST

kJ/mol

null

-416.651088

kJ/mol

MOPAC_75/PM7_reference

1,1-Dimethyl cyclopentane

75

0

1

CC1(C)CCCC1

3.1.0

CC1(C)CCCC1

2024.03.5

CC1(C)CCCC1

20240905

[ "PM7" ]

1,1-Dimethyl cyclopentane H=-33.05 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5473999977111816, 0, 0, 1.9788999557495117, 0, 1.476199984550476, 0.7620000243186951, 0.4648999869823456, 2.3013999462127686, -0.37929999828338623, 0.7379999756813049, 1.3071000576019287, -0.5564000010490417, 0.7265999913215637, -1.2282999753952026, -0.5336999893188477...

[ 1, 6, 1, 1, 2, 1, 1, 7, 1, 1, 5, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 4, 13, 1, 5, 15, 1, 5, 14, 1, 6, 18, 1, 6, 16, 1, 6, 17, 1, 7, 21, 1, 7, 19, 1, 7, ...

-138.2812

null

NIST

kJ/mol

null

-137.051104

kJ/mol

MOPAC_76/PM7_reference

1,1-Dimethylhydrazine

76

0

1

CN(N)C

3.1.0

CN(C)N

2024.03.5

CN(C)N

20240905

[ "PM7" ]

1,1-Dimethylhydrazine H=20.0 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 7, 7, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

[ "N", "N", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]

[ 0.050599999725818634, -0.00800000037997961, 0.043299999088048935, 1.4977999925613403, -0.04540000110864639, 0.0723000019788742, 1.9846999645233154, 1.3615000247955322, 0.06019999831914902, -0.27320000529289246, -0.9742000102996826, 0.07649999856948853, -0.2522999942302704, 0.42870000004768...

[ 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 6, 1, 2, 3, 1, 3, 11, 1, 3, 10, 1, 3, 12, 1, 6, 9, 1, 6, 7, 1, 6, 8, 1 ]

83.68

null

C&P1970

kJ/mol

null

53.655616

kJ/mol

MOPAC_77/PM7_reference

1,1-Dimethylpropyl acetate

77

0

1

CCC(OC(=O)C)(C)C

3.1.0

CCC(C)(C)OC(C)=O

2024.03.5

CCC(C)(C)OC(=O)C

20240905

[ "PM7" ]

1,1-Dimethylpropyl acetate H=-128.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.020400000736117363, -0.0421999990940094, 0.11259999871253967, 1.5020999908447266, 0.008299999870359898, 0.07540000230073929, 2.0555999279022217, 1.4510999917984009, 0.10989999771118164, 1.6727999448776245, 2.2613000869750977, -1.1229000091552734, 1.735200047492981, 2.177500009536743, ...

[ 1, 10, 1, 1, 2, 1, 1, 12, 1, 1, 11, 1, 2, 13, 1, 2, 3, 1, 2, 14, 1, 3, 4, 1, 3, 6, 1, 3, 5, 1, 4, 16, 1, 4, 17, 1, 4, 15, 1, 5, 18, 1, 5, 20, 1, 5, 19, 1, 6, 7, 1, 7, 9, 1, 7, 8, 2, 9, 23, 1, 9, ...

-538.8992

null

NIST

kJ/mol

null

-524.707072

kJ/mol

MOPAC_78/PM7_reference

1,1-Dimethylsilacyclobutane

78

0

1

C[Si]1(C)CCC1

3.1.0

C[Si]1(C)CCC1

2024.03.5

C[Si]1(C)CCC1

20240905

[ "PM7" ]

1,1-Dimethylsilacyclobutane H=-33.7 HR=CATCH

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 14, 6, 6, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "Si", "C", "C", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8854999542236328, 0, 0, 1.5468000173568726, 0, 1.854599952697754, 0.01889999955892563, -0.00019999999494757503, 1.5565999746322632, -0.4830999970436096, 0.8876000046730042, -0.4390000104904175, -0.483599990606308, -0.886900007724762, -0.4397999942302704, 2.685499906539...

[ 1, 6, 1, 1, 5, 1, 1, 2, 1, 1, 4, 1, 2, 8, 1, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 10, 1, 3, 9, 1, 4, 11, 1, 4, 12, 1, 7, 14, 1, 7, 15, 1, 7, 13, 1, 8, 18, 1, 8, 17, 1, 8, 16, 1 ]

-141.0008

null

CATCH

kJ/mol

null

-131.599352

kJ/mol

MOPAC_79/PM7_reference

1,1-Diphenyl-1,1-bicyclooctyl

79

0

1

C1CCCCCC(C1)(c1ccccc1)C1(CCCCCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCCCCC3)CCCCCCC2)cc1

2024.03.5

C1CCCC(CCC1)(C2=CC=CC=C2)C3(CCCCCCC3)C4=CC=CC=C4

20240905

[ "INT", "PM7" ]

1,1-Diphenyl-1,1-bicyclooctyl H=16.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1...

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...

[ 0, 0, 0, 1.3911999464035034, 0, 0, 2.0929999351501465, 0, 1.2034000158309937, -0.6771000027656555, 0.00559999980032444, 1.2165000438690186, 0.03009999915957451, 0.006599999964237213, 2.4158999919891357, 1.4318000078201294, 0.0010000000474974513, 2.4363999366760254, 2.213999986648...

[ 1, 29, 1, 1, 2, 2, 1, 4, 1, 2, 30, 1, 2, 3, 1, 3, 31, 1, 3, 6, 2, 4, 32, 1, 4, 5, 2, 5, 6, 1, 5, 33, 1, 6, 7, 1, 7, 21, 1, 7, 12, 1, 7, 15, 1, 8, 12, 1, 8, 9, 2, 8, 11, 1, 9, 34, 1, 9, 10, 1, 10, ...

69.4544

null

NIST

kJ/mol

null

44.291824

kJ/mol

MOPAC_80/PM7_reference

1,1-Ethanediol, 2-phenyl-, diacetate

80

0

1

CC(=O)OC(Cc1ccccc1)OC(=O)C

3.1.0

CC(=O)OC(Cc1ccccc1)OC(C)=O

2024.03.5

CC(=O)OC(CC1=CC=CC=C1)OC(=O)C

20240905

[ "PM7" ]

1,1-Ethanediol, 2-phenyl-, diacetate H=-167.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.002199999988079071, 0.10000000149011612, -0.02239999920129776, 1.2661000490188599, -0.11490000039339066, -0.57669997215271, 2.1847000122070312, 0.9301999807357788, -0.641700029373169, 1.844599962234497, 2.1916000843048096, -0.15479999780654907, 0.5855000019073486, 2.4047000408172607, 0...

[ 1, 2, 2, 1, 7, 1, 1, 6, 1, 2, 17, 1, 2, 3, 1, 3, 18, 1, 3, 4, 2, 4, 19, 1, 4, 5, 1, 5, 6, 2, 5, 20, 1, 6, 21, 1, 7, 23, 1, 7, 22, 1, 7, 8, 1, 8, 10, 1, 8, 24, 1, 8, 9, 1, 9, 14, 1, 10, 11, 1, 11, ...

-699.9832

null

NIST

kJ/mol

null

-708.326096

kJ/mol

MOPAC_81/PM7_reference

1,10-Decanediol

81

0

1

OCCCCCCCCCCO

3.1.0

OCCCCCCCCCCO

2024.03.5

C(CCCCCO)CCCCO

20240905

[ "PM7" ]

1,10-Decanediol H=-125.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4213999509811401, 0, 0, 1.8076000213623047, 0, 1.4815000295639038, 3.3296000957489014, -0.002400000113993883, 1.639299988746643, 3.716099977493286, -0.002400000113993883, 3.1240999698638916, 5.241199970245361, -0.006899999920278788, 3.2869999408721924, 5.62750005722045...

[ 1, 13, 1, 1, 2, 1, 2, 15, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 17, 1, 4, 18, 1, 4, 19, 1, 4, 5, 1, 5, 6, 1, 5, 20, 1, 5, 21, 1, 6, 22, 1, 6, 23, 1, 6, 7, 1, 7, 8, 1, 7, 24, 1, 7, 25, 1, 8, ...

-523

null

NIST

kJ/mol

null

-562.446752

kJ/mol

MOPAC_82/PM7_reference

1,2 Diiodotetrafluoroethane

82

0

1

FC(C(I)(F)F)(I)F

3.1.0

FC(F)(I)C(F)(F)I

2024.03.5

C(C(F)(F)I)(F)(F)I

20240905

[ "PM7" ]

1,2 Diiodotetrafluoroethane H=-159.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 9, 9, 9, 9, 53, 53 ]

[ "C", "C", "F", "F", "F", "F", "I", "I" ]

[ -0.0008999999845400453, -0.021199999377131462, -0.03689999878406525, 1.5633000135421753, 0.014499999582767487, 0.024299999698996544, -0.4814000129699707, 1.219599962234497, 0.014299999922513962, 2.0432000160217285, 0.5960000157356262, -1.0735000371932983, 2.0429000854492188, -1.22710001468...

[ 1, 7, 1, 1, 3, 1, 1, 2, 1, 1, 6, 1, 2, 4, 1, 2, 5, 1, 2, 8, 1 ]

-666.5112

null

NIST

kJ/mol

null

-680.849768

kJ/mol

MOPAC_83/PM7_reference

1,2,2,2-Tetrachloroethane

83

0

1

ClCC(Cl)(Cl)Cl

3.1.0

ClCC(Cl)(Cl)Cl

2024.03.5

C(C(Cl)(Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,2,2-Tetrachloroethane H=-32.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 17, 17, 17, 17, 1, 1 ]

[ "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.503000020980835, 0, 0, -0.6079000234603882, 0, -1.6578999757766724, 2.1482999324798584, -1.4593000411987305, -0.7405999898910522, 2.066499948501587, 0.05869999900460243, 1.6784000396728516, 2.1575000286102295, 1.3997999429702759, -0.8398000001907349, -0.428999990224838...

[ 1, 3, 1, 1, 2, 1, 1, 8, 1, 1, 7, 1, 2, 6, 1, 2, 4, 1, 2, 5, 1 ]

-135.64528

null

NIST

kJ/mol

null

-154.176216

kJ/mol

MOPAC_84/PM7_reference

1,2,2-Trichloroethane

84

0

1

ClCC(Cl)Cl

3.1.0

ClCC(Cl)Cl

2024.03.5

C(C(Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,2-Trichloroethane H=-35.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 17, 17, 17, 1, 1, 1 ]

[ "C", "C", "Cl", "Cl", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 1.5038000345230103, 0, 0, -0.5507000088691711, 0, -1.6855000257492065, 2.0625998973846436, -0.39660000801086426, 1.6363999843597412, 2.1092000007629395, 1.6068999767303467, -0.4171999990940094, -0.4494999945163727, 0.8873999714851379, 0.48980000615119934, -0.433600008487...

[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 2, 5, 1, 2, 4, 1 ]

-148.19728

null

NIST

kJ/mol

null

-141.038456

kJ/mol

MOPAC_85/PM7_reference

1,2,3,4,5,6,7,8-Octahydro-anthracene

85

0

1

C1CCc2c(C1)cc1c(c2)CCCC1

3.1.0

c1c2c(cc3c1CCCC3)CCCC2

2024.03.5

C1CCC2=CC3=C(CCCC3)C=C2C1

20240905

[ "PM7" ]

1,2,3,4,5,6,7,8-Octahydro-anthracene H=-8.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.531499981880188, 0, 0, -0.3797999918460846, 0, -1.0391000509262085, -0.3864000141620636, -0.9217000007629395, 0.4699999988079071, 0.37470000982284546, 7.426499843597412, 0.5443999767303467, -0.5458999872207642, 6.202499866485596, 0.6226999759674072, 0.1615999937057495,...

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 27, 1, 2, 26, 1, 2, 16, 1, 2, 17, 1, 5, 10, 1, 5, 6, 1, 5, 15, 1, 5, 18, 1, 6, 20, 1, 6, 7, 1, 6, 19, 1, 7, 8, 2, 7, 14, 1, 8, 9, 1, 8, 11, 1, 9, 21, 1, 9, 10, 1, 9, ...

-37.2376

null

NIST

kJ/mol

null

-54.174432

kJ/mol

MOPAC_86/PM7_reference

1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene

86

0

1

CC1C(=C(C(=C1C)C)C)C

3.1.0

CC1=C(C)C(C)C(C)=C1C

2024.03.5

CC1C(=C(C)C(=C1C)C)C

20240905

[ "PM7" ]

1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene H=-5.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.0012000000569969416, -0.0052999998442828655, 0.016899999231100082, 1.3562999963760376, -0.010099999606609344, -0.005499999970197678, 1.871999979019165, 1.4225000143051147, -0.004800000227987766, 0.5814999938011169, 2.2311999797821045, -0.00039999998989515007, -0.48089998960494995, 1.3898...

[ 1, 2, 2, 1, 5, 1, 1, 7, 1, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 4, 1, 3, 11, 1, 4, 10, 1, 4, 5, 2, 5, 6, 1, 6, 13, 1, 6, 14, 1, 6, 12, 1, 7, 15, 1, 7, 17, 1, 7, 16, 1, 8, 18, 1, 8, 20, 1, 8, 19, 1, 9, ...

-24.6856

null

NIST

kJ/mol

null

-48.17876

kJ/mol

MOPAC_87/PM7_reference

1,2,3,4-Tetrachlorobenzene

87

0

1

Clc1c(Cl)ccc(c1Cl)Cl

3.1.0

Clc1ccc(Cl)c(Cl)c1Cl

2024.03.5

C1=C(C(=C(C(=C1)Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,3,4-Tetrachlorobenzene H=-6.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 17, 17, 17, 17, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.3920999765396118, 0, 0, 2.074399948120117, 0, 1.2146999835968018, 1.350100040435791, -0.0008999999845400453, 2.4035000801086426, -0.04089999943971634, -0.0012000000569969416, 2.4024999141693115, -0.7228999733924866, -0.0007999999797903001, 1.1884000301361084, -0.805599...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 10, 1, 6, 8, 1 ]

-25.39688

null

NIST

kJ/mol

null

-28.978384

kJ/mol

MOPAC_88/PM7_reference

1,2,3,4-Tetrahydro-N-methylcarbazole

88

0

1

Cn1c2ccccc2c2c1CCCC2

3.1.0

Cn1c2c(c3ccccc31)CCCC2

2024.03.5

CN1C2=C(CCCC2)C3=C1C=CC=C3

20240905

[ "PM7" ]

1,2,3,4-Tetrahydro-N-methylcarbazole H=22.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.382599949836731, 0, 0, 2.11680006980896, 0, 1.2055000066757202, 1.4874999523162842, -0.0006000000284984708, 2.435699939727783, 0.08590000122785568, -0.0008999999845400453, 2.4430999755859375, -0.6743999719619751, 0.0017000000225380063, 1.2244999408721924, -0.8152999877...

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 17, 1, 5, 6, 2, 5, 7, 1, 6, 9, 1, 7, 8, 1, 7, 22, 1, 8, 9, 2, 8, 13, 1, 9, 10, 1, 10, 18, 1, 10, 26, 1, 10, 11, 1, 11,...

93.3032

null

NIST

kJ/mol

null

107.804944

kJ/mol

MOPAC_89/PM7_reference

1,2,3,4-Tetrahydrophenanthrene

89

0

1

C1CCc2c(C1)c1ccccc1cc2

3.1.0

c1ccc2c3c(ccc2c1)CCCC3

2024.03.5

C1CCC2=C3C=CC=CC3=CC=C2C1

20240905

[ "PM7" ]

1,2,3,4-Tetrahydrophenanthrene H=22.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0031999999191612005, -0.009800000116229057, -0.02969999983906746, 1.4687000513076782, 0.15230000019073486, -0.42910000681877136, 2.08240008354187, 1.3306000232696533, 0.3294999897480011, 1.37909996509552, 2.625999927520752, -0.08959999680519104, -0.11460000276565552, 2.4983999729156494,...

[ 1, 16, 1, 1, 2, 1, 1, 6, 1, 1, 15, 1, 2, 17, 1, 2, 18, 1, 2, 3, 1, 3, 4, 1, 3, 19, 1, 3, 20, 1, 4, 21, 1, 4, 5, 1, 4, 22, 1, 5, 10, 2, 5, 6, 1, 6, 7, 2, 7, 8, 1, 7, 14, 1, 8, 9, 2, 8, 11, 1, 9, ...

92.34088

null

NIST

kJ/mol

null

95.190184

kJ/mol

MOPAC_90/PM7_reference

1,2,3,4-Tetrahydroquinoline

90

0

1

C1CCc2c(N1)cccc2

3.1.0

c1ccc2c(c1)CCCN2

2024.03.5

C1CC2=C(C=CC=C2)NC1

20240905

[ "PM7" ]

1,2,3,4-Tetrahydroquinoline H=19.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3884999752044678, 0, 0, 2.0947000980377197, 0, 1.2023999691009521, 1.4032000303268433, -0.015200000256299973, 2.4110000133514404, 0.010900000110268593, -0.021900000050663948, 2.4367001056671143, -0.7009999752044678, 0.010900000110268593, 1.2208000421524048, -2.10069990...

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 15, 1, 7, 8, 1, 8, 16, 1, 8, 17, 1, 8, 9, 1, 9, 18, 1, 9, 10, 1, 9, 19, 1, 10, ...

82.0064

null

NIST

kJ/mol

null

70.295384

kJ/mol

MOPAC_91/PM7_reference

1,2,3,4-Tetramethyl benzene

91

0

1

Cc1c(C)ccc(c1C)C

3.1.0

Cc1ccc(C)c(C)c1C

2024.03.5

CC1=C(C)C(=C(C)C=C1)C

20240905

[ "PM7" ]

1,2,3,4-Tetramethyl benzene H=-8.61 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3853000402450562, 0, 0, 2.0957000255584717, 0, 1.2064000368118286, 1.3964999914169312, 0.0008999999845400453, 2.416300058364868, -0.013000000268220901, 0.002400000113993883, 2.415800094604492, -0.7113999724388123, 0.001500000013038516, 1.2057000398635864, -0.5415999889...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 8, 12, 1, 9, 12, 1, 10, 12, 1, 13, 18, 1, 13, 17, 1, 13, 16, 1, 14, 21, 1, 14, 20, 1,...

-36.02424

null

NIST

kJ/mol

null

-44.157936

kJ/mol

MOPAC_92/PM7_reference

1,2,3,4-Tetramethylfulvene

92

0

1

CC1=C(C)C(=C(C1=C)C)C

3.1.0

C=C1C(C)=C(C)C(C)=C1C

2024.03.5

CC1=C(C)C(=C)C(=C1C)C

20240905

[ "PM7" ]

1,2,3,4-Tetramethylfulvene H=19.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3588999509811401, 0, 0, 1.8392000198364258, 0, 1.4047000408172607, 0.7646999955177307, -0.00039999998989515007, 2.236999988555908, -0.47130000591278076, 0.0008999999845400453, 1.4103000164031982, -0.9315999746322632, 0.00009999999747378752, -1.1424000263214111, 2.28229...

[ 1, 6, 1, 1, 2, 2, 1, 5, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 10, 2, 6, 12, 1, 6, 13, 1, 6, 11, 1, 7, 15, 1, 7, 14, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 21, 1, 9, ...

83.2616

null

NIST

kJ/mol

null

67.533944

kJ/mol

MOPAC_93/PM7_reference

1,2,3,5-Tetrachlorobenzene

93

0

1

Clc1cc(Cl)c(c(c1)Cl)Cl

3.1.0

Clc1cc(Cl)c(Cl)c(Cl)c1

2024.03.5

C1=C(C=C(C(=C1Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,3,5-Tetrachlorobenzene H=-8.34 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 17, 17, 17, 17, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.3913999795913696, 0, 0, 2.0415000915527344, 0, 1.2295000553131104, 1.3565000295639038, 0.00019999999494757503, 2.4402999877929688, -0.03420000150799751, 0.00039999998989515007, 2.4003000259399414, -0.7221999764442444, 0.00019999999494757503, 1.1900999546051025, -0.8036...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 9, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 10, 1, 6, 8, 1 ]

-34.89456

null

NIST

kJ/mol

null

-33.568232

kJ/mol

MOPAC_94/PM7_reference

1,2,3,5-Tetramethyl benzene

94

0

1

Cc1cc(C)c(c(c1)C)C

3.1.0

Cc1cc(C)c(C)c(C)c1

2024.03.5

CC1=CC(=C(C)C(=C1)C)C

20240905

[ "PM7" ]

1,2,3,5-Tetramethyl benzene H=-10.33 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4012000560760498, 0, 0, 2.103800058364868, 0, 1.2066999673843384, 1.419800043106079, 0.0020000000949949026, 2.4203999042510986, 0.02449999935925007, -0.000699999975040555, 2.424499988555908, -0.6850000023841858, -0.00839999970048666, 1.2239999771118164, -2.178100109100...

[ 1, 8, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 14, 1, 7, 13, 1, 7, 15, 1, 8, 18, 1, 8, 16, 1, 8, 17, 1, 9, 19, 1, 9, 21, 1, 9, ...

-43.22072

null

NIST

kJ/mol

null

-56.67228

kJ/mol

MOPAC_95/PM7_reference

1,2,3,6,7,8-Hexahydropyrene

95

0

1

C1CC2C=CC3c4c2c(C1)ccc4CCC3

3.1.0

C1=CC2CCCc3ccc4c(c32)C1CCC4

2024.03.5

C1CC2C=CC3CCCC4=C3C2=C(C1)C=C4

20240905

[ "PM7" ]

1,2,3,6,7,8-Hexahydropyrene H=9.73 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.009399999864399433, -0.0012000000569969416, 0.02019999921321869, 1.4799000024795532, 0, 0.25679999589920044, -0.7085999846458435, 1.190600037574768, -0.1754000037908554, -0.03150000050663948, 2.52620005607605, -0.24869999289512634, 1.4146000146865845, 2.5, 0.2583000063896179, 2.1377...

[ 1, 3, 2, 1, 10, 1, 1, 2, 1, 2, 7, 1, 2, 6, 1, 2, 27, 1, 3, 11, 1, 3, 4, 1, 4, 28, 1, 4, 5, 1, 4, 17, 1, 5, 6, 1, 5, 18, 1, 5, 29, 1, 6, 19, 1, 6, 30, 1, 7, 20, 1, 7, 8, 2, 8, 21, 1, 8, 9, 1, 9, ...

40.71032

null

NIST

kJ/mol

null

40.279368

kJ/mol

MOPAC_96/PM7_reference

1,2,3,6-Tetrahydropyridine

96

0

1

N1CCC=CC1

3.1.0

C1=CCNCC1

2024.03.5

C1CNCC=C1

20240905

[ "PM7" ]

1,2,3,6-Tetrahydropyridine H=7.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4767999649047852, 0, 0, 2.082200050354004, 0, 1.4217000007629395, 1.351199984550476, 0.9366999864578247, 2.3285999298095703, 0.16949999332427979, 1.4753999710083008, 2.016200065612793, -0.5188000202178955, 1.190000057220459, 0.7125999927520752, -0.351500004529953, -0...

[ 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 5, 2, 4, 12, 1, 5, 6, 1, 5, 13, 1, 6, 14, 1, 6, 15, 1 ]

29.7064

null

NIST

kJ/mol

null

45.086784

kJ/mol

MOPAC_97/PM7_reference

1,2,3-Trichlorobenzene

97

0

1

Clc1c(Cl)cccc1Cl

3.1.0

Clc1cccc(Cl)c1Cl

2024.03.5

C1=CC(=C(C(=C1)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,3-Trichlorobenzene H=1.97 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 17, 17, 17, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 1.3909000158309937, 0, 0, 2.071500062942505, 0, 1.2173000574111938, 1.367300033569336, 0.0008999999845400453, 2.4210000038146973, -0.02329999953508377, 0.00139999995008111, 2.393199920654297, -0.7200000286102295, 0.000699999975040555, 1.1897000074386597, -0.8098000288009...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 9, 1, 6, 8, 1 ]

8.24248

null

NIST

kJ/mol

null

-3.422512

kJ/mol

MOPAC_98/PM7_reference

1,2,4,5-Tetrachlorobenzene

98

0

1

Clc1cc(Cl)c(cc1Cl)Cl

3.1.0

Clc1cc(Cl)c(Cl)cc1Cl

2024.03.5

C1=C(C(=CC(=C1Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,4,5-Tetrachlorobenzene H=-7.796 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 17, 17, 17, 17, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.3914999961853027, 0, 0, 2.0518999099731445, 0, 1.2245999574661255, 1.3381999731063843, -0.00009999999747378752, 2.4189999103546143, -0.053300000727176666, -0.0003000000142492354, 2.419800043106079, -0.713100016117096, -0.00009999999747378752, 1.1948000192642212, -0.808...

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 9, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 12, 1, 6, 8, 1 ]

-32.618464

null

NIST

kJ/mol

null

-33.250248

kJ/mol

MOPAC_99/PM7_reference

1,2,4,5-Tetrafluorobenzene

99

0

1

Fc1cc(F)c(cc1F)F

3.1.0

Fc1cc(F)c(F)cc1F

2024.03.5

C1=C(C(=CC(=C1F)F)F)F

20240905

[ "PM7" ]

1,2,4,5-Tetrafluorobenzene H=-154.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 9, 9, 1, 9, 9, 1 ]

[ "C", "C", "C", "C", "C", "C", "F", "F", "H", "F", "F", "H" ]

[ 0, 0, 0, 1.3931000232696533, 0, 0, 2.1219000816345215, 0, 1.1969000101089478, 1.4804999828338623, 0.0008999999845400453, 2.4335999488830566, 0.08749999850988388, 0.0015999999595806003, 2.434000015258789, -0.640999972820282, 0.0007999999797903001, 1.236799955368042, -1.95949995517...

[ 1, 9, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 8, 1, 6, 7, 1 ]

-646.8464

null

NIST

kJ/mol

null

-656.159984

kJ/mol

MOPAC_100/PM7_reference

1,2,4,5-Tetramethyl benzene

100

0

1

Cc1cc(C)c(cc1C)C

3.1.0

Cc1cc(C)c(C)cc1C

2024.03.5

CC1=CC(=C(C)C=C1C)C

20240905

[ "PM7" ]

1,2,4,5-Tetramethyl benzene H=-11.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3916000127792358, 0, 0, 2.120699882507324, 0, 1.1949000358581543, 1.4364999532699585, 0.00009999999747378752, 2.412899971008301, 0.03680000081658363, 0.0005000000237487257, 2.4119999408721924, -0.6870999932289124, 0.0007999999797903001, 1.2233999967575073, -2.178699970...

[ 1, 8, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 14, 1, 7, 13, 1, 7, 15, 1, 8, 18, 1, 8, 17, 1, 8, 16, 1, 10, 20, 1, 10, 19, 1, 10,...

-47.2792

null

NIST

kJ/mol

null

-54.040544

kJ/mol