Datasets:
title
stringlengths 21
24
| name
stringlengths 2
56
| mopac-id
int64 1
4.62k
| net-charge
int64 -4
4
| spin-multiplicity
int64 1
9
| openbabel-canonical-smiles
stringlengths 0
122
| openbabel-version
stringclasses 1
value | rdkit-canonical-smiles
stringlengths 1
123
⌀ | rdkit-version
stringclasses 1
value | oechem-canonical-smiles
stringlengths 1
124
| oechem-version
stringclasses 1
value | mopac-keywords
sequencelengths 1
10
| description
stringlengths 15
97
| atomic-indices
sequencelengths 1
116
| atomic-numbers
sequencelengths 1
116
| atomic-symbols
sequencelengths 1
116
| coordinates
sequencelengths 3
348
| bonds
sequencelengths 0
354
| enthalpy-of-formation
float64 -7,567.6
5.82k
⌀ | enthalpy-of-formation-error
stringclasses 34
values | enthalpy-of-formation-reference
stringclasses 121
values | enthalpy-of-formation-units
stringclasses 1
value | ionization-energy
float64 -6.44
27.1
⌀ | ionization-energy-error
stringclasses 1
value | ionization-energy-reference
stringclasses 48
values | ionization-energy-units
stringclasses 1
value | entropy
float64 155
615
⌀ | entropy-units
stringclasses 1
value | constant-pressure-heat-capacity
float64 20.8
295
⌀ | constant-pressure-heat-capacity-units
stringclasses 1
value | diople-moment
float64 0
11.7
⌀ | dipole-moment-reference
stringclasses 51
values | dipole-moment-units
stringclasses 1
value | mopac-reference-energy
float64 -7,593.63
5.8k
⌀ | mopac-reference-energy-units
stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
] | [
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,
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",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"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,
3.406399965286255,
0.3668999969959259,
-0.3244999945163727,
-2.236799955368042,
2.638400077819824,
-1.3600000143051147,
-1.2293000221252441,
-2.9776999950408936,
3.021899938583374,
0.6858000159263611,
2.3577001094818115,
3.5687999725341797,
-1.007099986076355,
2.285099983215332,
4.749599933624268,
0.31850001215934753,
2.1445999145507812,
3.501800060272217,
1.8016999959945679,
-1.7311999797821045,
3.071000099182129,
2.461199998855591,
-0.13680000603199005,
4.769700050354004,
2.094899892807007,
-0.5145999789237976,
4.8125,
-2.108599901199341,
-0.3725999891757965,
4.797900199890137,
-1.1051000356674194,
-1.843400001525879,
5.86959981918335,
-0.6833000183105469,
-0.48829999566078186,
1.8079999685287476,
-0.669700026512146,
-1.6481000185012817,
1.844499945640564,
-1.8142999410629272,
-0.23029999434947968,
0.45080000162124634,
-1.0925999879837036,
3.906899929046631,
0.9553999900817871,
-3.478300094604492,
2.0513999462127686,
-1.7038999795913696,
-3.194499969482422,
3.4856998920440674,
-0.41839998960494995,
4.733699798583984,
1.6723999977111816,
0.1809999942779541,
3.957200050354004,
-1.204200029373169,
-2.5311999320983887,
3.277899980545044,
0.050700001418590546,
0.24709999561309814,
-1.7081999778747559,
-3.820199966430664,
-2.108799934387207,
-2.7553999423980713,
-2.1826000213623047,
-2.552999973297119,
-0.620199978351593,
-4.297299861907959,
1.3423000574111938,
-0.5809000134468079,
3.5027999877929688,
-0.258899986743927,
-0.3158000111579895,
4.23769998550415,
0.7717999815940857,
-1.6543999910354614,
4.800899982452393,
0.6158000230789185,
-4.015100002288818,
1.1497999429702759,
1.9142999649047852,
-2.988800048828125,
1.8087999820709229,
1.1614999771118164,
-4.231400012969971,
2.831399917602539,
-2.4860000610351562,
-2.519399881362915,
3.871500015258789,
-2.1872000694274902,
-3.9030001163482666,
2.792099952697754,
-1.3198000192642212,
-3.7774999141693115,
4.340000152587891,
-0.8968999981880188,
4.46120023727417,
2.628000020980835,
0.6547999978065491,
4.894000053405762,
1.8705999851226807,
-0.843999981880188,
5.69950008392334,
1.3517999649047852,
1.2773000001907349,
3.9623000621795654,
-1.076200008392334,
-0.0502999983727932,
3.2957000732421875,
-2.056299924850464,
-0.1274999976158142,
4.978400230407715,
-1.486899971961975,
-2.7578999996185303,
2.6387999057769775,
-0.8195000290870667,
-3.0601000785827637,
2.855799913406372,
0.921999990940094,
-2.96589994430542,
4.27209997177124,
-0.1518000066280365,
0.057100001722574234,
-2.370300054550171,
-4.6828999519348145,
0.7878999710083008,
-0.8224999904632568,
-4.195099830627441,
0.9225000143051147,
-2.2502999305725098,
-3.1357998847961426,
-1.396399974822998,
-3.259200096130371,
-1.506500005722046,
-3.010699987411499,
-2.5060999393463135,
-1.5980000495910645,
-2.405100107192993,
-3.4909000396728516,
-2.950900077819824,
-3.5292000770568848,
-0.3476000130176544,
-3.862299919128418,
-2.1594998836517334,
0.2687000036239624,
-4.818399906158447,
-2.7356998920440674,
-1.3964999914169312,
-5.059500217437744,
0.02199999988079071,
1.81850004196167,
1.0223000049591064,
-1.1181999444961548,
0.16580000519752502,
-1.767899990081787,
-1.0889999866485596,
-1.3006999492645264,
1.2240999937057495,
-0.5077000260353088,
1.5364999771118164,
1.9825999736785889,
1.1064000129699707,
1.9815000295639038,
1.2867000102996826,
-2.131500005722046,
0.49889999628067017,
-1.3975000381469727,
-0.6572999954223633,
1.038100004196167,
-2.3148999214172363,
-1.5693999528884888,
-2.035099983215332,
0.5149999856948853,
-1.9172999858856201,
-0.6420000195503235,
1.6171000003814697
] | [
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,
26,
1,
7,
57,
1,
7,
24,
1,
8,
59,
1,
8,
22,
1,
8,
23,
1,
8,
21,
1,
9,
29,
1,
9,
27,
1,
9,
28,
1,
9,
58,
1,
21,
30,
1,
21,
31,
1,
21,
32,
1,
22,
33,
1,
22,
34,
1,
22,
35,
1,
23,
37,
1,
23,
36,
1,
23,
38,
1,
24,
41,
1,
24,
40,
1,
24,
39,
1,
25,
43,
1,
25,
44,
1,
25,
42,
1,
26,
45,
1,
26,
47,
1,
26,
46,
1,
27,
48,
1,
27,
49,
1,
27,
50,
1,
28,
53,
1,
28,
52,
1,
28,
51,
1,
29,
56,
1,
29,
55,
1,
29,
54,
1,
57,
61,
1,
57,
60,
1,
58,
63,
1,
58,
62,
1,
59,
64,
1,
59,
65,
1
] | -684.5024 | null | WPCT05 | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.7720000147819519,
0.0020000000949949026,
-1.2940000295639038,
-0.5078999996185303,
1.3121999502182007,
-2.0464999675750732,
-0.3815999925136566,
-1.2293000221252441,
-2.1379001140594482,
-1.3969999551773071,
-1.4976999759674072,
-3.2471001148223877,
1.9394999742507935,
0.0024999999441206455,
-0.9430000185966492,
3.1863999366760254,
0.000699999975040555,
1.1964000463485718,
1.957200050354004,
-0.0010000000474974513,
3.3533999919891357,
-0.5253999829292297,
-0.0026000000070780516,
3.362499952316284,
-1.7747999429702759,
-0.00139999995008111,
1.2273000478744507,
-1.8687000274658203,
-0.061000000685453415,
-1.0758999586105347,
-0.7666000127792358,
2.1796000003814697,
-1.427899956703186,
0.5457000136375427,
1.4129999876022339,
-2.3280999660491943,
-1.1026999950408936,
1.368299961090088,
-2.9644999504089355,
0.6262999773025513,
-1.0887000560760498,
-2.570199966430664,
-0.304500013589859,
-2.1161999702453613,
-1.4785000085830688,
-2.3940000534057617,
-1.6990000009536743,
-2.839600086212158,
-1.4836000204086304,
-0.6448000073432922,
-3.92930006980896,
-1.105299949645996,
-2.3682000637054443,
-3.8457999229431152
] | [
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,
21,
1,
10,
23,
1,
10,
24,
1,
10,
22,
1
] | -17.44728 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-1.5950000286102295,
-0.6409000158309937,
1.1263999938964844,
-0.6725000143051147,
0.3711000084877014,
-0.942799985408783,
1.4593000411987305,
0.5515000224113464,
-2.0425000190734863,
2.157900094985962,
2.217900037765503,
-0.8136000037193298,
3.4779000282287598,
0.11429999768733978,
-1.2970000505447388,
4.056000232696533,
0.7616999745368958,
-1.9840999841690063,
4.031300067901611,
0.1200999990105629,
-0.34040001034736633,
3.407399892807007,
-1.3040000200271606,
-1.8588000535964966,
2.7551000118255615,
2.4293999671936035,
0.07720000296831131,
1.1563999652862549,
2.641900062561035,
-0.6557999849319458,
2.605299949645996,
2.7574000358581543,
-1.6548999547958374,
2.8101999759674072,
-1.958400011062622,
-1.2107000350952148,
4.40369987487793,
-1.7479000091552734,
-1.9528000354766846,
2.9400999546051025,
-1.3213000297546387,
-2.8505001068115234
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.1330000162124634,
0.8702999949455261,
-0.02590000070631504,
-1.0879000425338745,
2.1322999000549316,
-0.3856000006198883,
-0.06949999928474426,
-1.0362999439239502,
1.9150999784469604,
0.9329000115394592,
-0.5152000188827515,
2.0557000637054443,
-1.1579999923706055,
-0.71670001745224,
2.664799928665161,
-0.9120000004768372,
1.6787999868392944,
2.7613000869750977,
0.8497999906539917,
1.6297999620437622,
1.222499966621399,
0.08950000256299973,
3.483099937438965,
-0.7476999759674072,
1.4902000427246094,
2.8304998874664307,
0.7325999736785889,
2.259000062942505,
2.2553999423980713,
-1.5569000244140625,
1.374899983406067,
0.6657000184059143,
-0.10400000214576721,
2.1875998973846436,
0.08410000056028366,
-1.1211999654769897,
-1.8834999799728394,
0.4494999945163727,
-0.2485000044107437,
-1.7955000400543213,
2.912400007247925,
2.452399969100952,
-2.080699920654297,
-1.2904000282287598
] | [
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,
20,
1,
11,
21,
3
] | 151.4608 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-1.2210999727249146,
0.7730000019073486,
0.031300000846385956,
-1.2616000175476074,
2.0332000255584717,
-0.38519999384880066,
0.003800000064074993,
-1.0388000011444092,
1.9091999530792236,
-0.9387000203132629,
-0.5113000273704529,
2.0659000873565674,
1.1504000425338745,
-0.720300018787384,
2.7499001026153564,
-0.8589000105857849,
1.6303000450134277,
2.6735000610351562,
0.9041000008583069,
1.6797000169754028,
1.2232999801635742,
-0.1428000032901764,
3.481300115585327,
-0.8361999988555908,
1.1892999410629272,
2.93530011177063,
0.6032999753952026,
2.0952000617980957,
2.462599992752075,
-1.6051000356674194,
1.270900011062622,
0.7524999976158142,
-0.164000004529953,
2.166599988937378,
0.2703000009059906,
-1.0449999570846558,
-1.9575999975204468,
0.2944999933242798,
-0.1565999984741211,
-2.0399999618530273,
2.7523000240325928,
2.472100019454956,
2.06820011138916,
-1.2950999736785889
] | [
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,
20,
1,
11,
21,
3
] | 153.1344 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.6478999853134155,
-0.8393999934196472,
0.8259999752044678,
0.76419997215271,
-0.45170000195503235,
-0.7213000059127808,
-0.6841999888420105,
3.698699951171875,
1.156499981880188,
2.232300043106079,
3.9244000911712646,
0.18729999661445618,
0.7803000211715698,
3.3671998977661133,
3.2288999557495117,
0.7046999931335449,
2.010699987411499,
-0.5626999735832214,
-0.46380001306533813,
3.424999952316284,
1.1004999876022339,
1.1584999561309814,
1.5464999675750732,
2.5527000427246094,
2.464200019836426,
-0.9176999926567078,
2.3922998905181885,
2.2416000366210938,
-1.919700026512146,
0.7554000020027161,
0.6679999828338623,
4.5279998779296875,
1.3289999961853027,
-1.4438999891281128,
2.8598999977111816,
1.9141000509262085,
-1.4088000059127808,
4.192599773406982,
3.053499937057495,
-1.6337000131607056,
6.059999942779541,
1.7060999870300293,
0.6093000173568726,
5.520599842071533,
2.786799907684326,
1.9009000062942505,
5.861400127410889,
3.4319000244140625,
0.2930000126361847,
3.976900100708008,
2.338599920272827,
0.41659998893737793,
3.886399984359741,
2.1470999717712402,
-1.1008000373840332,
5.434199810028076,
2.577399969100952,
0.8296999931335449
] | [
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,
20,
24,
1,
21,
24,
1,
22,
23,
1,
22,
24,
1
] | -21.5476 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.5952999591827393,
-3.0320000648498535,
0.21979999542236328,
2.668800115585327,
-2.376300096511841,
-0.39570000767707825,
3.871000051498413,
-2.233599901199341,
0.3050999939441681,
3.8668999671936035,
-2.3724000453948975,
1.6914000511169434,
2.6602001190185547,
-2.6491000652313232,
2.3424999713897705,
1.589900016784668,
-3.1679999828338623,
1.6035000085830688,
2.4358999729156494,
-1.6096999645233154,
-1.6591999530792236,
2.1737000942230225,
-0.11699999868869781,
-1.2826000452041626,
2.1563000679016113,
-0.6093000173568726,
3.656399965286255,
2.4195001125335693,
-2.147200107574463,
3.731300115585327,
4.765100002288818,
-2.1689000129699707,
2.266400098800659,
3.1602001190185547,
0.09839999675750732,
1.2344000339508057,
-0.5547999739646912,
-0.3878999948501587,
3.3355000019073486,
-1.7813999652862549,
-0.057500001043081284,
1.2067999839782715,
4.772299766540527,
-1.920300006866455,
-0.21289999783039093,
0.7197999954223633,
-3.5766000747680664,
2.1098999977111816,
1.5679999589920044,
-2.006999969482422,
-2.2188000679016113,
3.297499895095825,
-1.6712000370025635,
-2.34879994392395,
1.642899990081787,
0.3797999918460846,
-2.1161000728607178,
3.145400047302246,
0.4072999954223633,
-1.1901999711990356,
3.1268999576568604,
-0.07660000026226044,
3.6809000968933105,
1.6116000413894653,
-0.29159998893737793,
4.565400123596191,
3.277400016784668,
-2.3431999683380127,
4.400000095367432,
1.5492000579833984,
-2.648400068283081,
4.195899963378906,
-0.5453000068664551,
0.042399998754262924,
-0.9386000037193298,
0.7293999791145325,
-3.3331000804901123,
-0.36340001225471497
] | [
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,
11,
1,
11,
12,
2,
11,
16,
1,
12,
22,
1,
13,
24,
1,
13,
23,
1,
13,
14,
1,
14,
25,
1,
14,
26,
1,
15,
27,
1,
15,
16,
1,
15,
28,
1,
16,
30,
1,
16,
29,
1
] | 218.32112 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.2156000137329102,
-0.6517000198364258,
4.2291998863220215,
0.5697000026702881,
2.6988000869750977,
3.397700071334839,
2.8951001167297363,
-1.2115999460220337,
-0.38960000872612,
-0.017100000753998756,
-1.0257999897003174,
-0.3903000056743622,
0.913100004196167,
0.46950000524520874,
-0.4027000069618225,
-0.863099992275238,
0.536899983882904,
1.9333000183105469,
-0.842199981212616,
-0.6040999889373779,
1.9048000574111938,
-0.9510999917984009,
1.9355000257492065,
1.6166000366210938,
0.7926999926567078,
2.018699884414673,
4.148600101470947,
-0.5430999994277954,
0.8102999925613403,
3.758500099182129,
0.6940000057220459,
-1.312399983406067,
3.7853000164031982,
1.469599962234497,
3.1458001136779785,
5.305500030517578,
0.7638999819755554,
2.607599973678589,
4.08459997177124,
-0.2653000056743622,
3.3896000385284424,
2.9737000465393066,
2.990799903869629,
-2.2172999382019043,
2.858599901199341,
3.5940001010894775,
-0.5548999905586243,
4.448999881744385,
3.203900098800659,
-1.2318999767303467
] | [
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,
21,
1,
9,
23,
1,
9,
22,
1
] | -446.8512 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.9031000137329102,
2.3710999488830566,
2.2114999294281006,
2.5167999267578125,
0.7226999998092651,
1.7243000268936157,
1.99590003490448,
-1.003499984741211,
1.7956000566482544,
3.4124999046325684,
-0.5284000039100647,
0.7846999764442444,
1.1095000505447388,
2.4024999141693115,
1.3343000411987305,
-0.07000000029802322,
3.5123000144958496,
0.5356000065803528,
-1.9483000040054321,
2.404900074005127,
1.8789000511169434,
-0.7702000141143799,
1.4056999683380127,
2.7232000827789307,
-0.7605000138282776,
3.1624999046325684,
2.9535999298095703
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
5.481100082397461,
-0.0010000000474974513,
-2.068700075149536,
7.4222002029418945,
0.0017999999690800905,
-0.06710000336170197,
7.449999809265137,
0.10589999705553055,
5.4741997718811035,
5.3649001121521,
0.003100000089034438,
2.1760001182556152,
3.210900068283081,
-0.11190000176429749,
5.377200126647949,
0.023900000378489494,
-0.16820000112056732,
3.2028000354766846,
-0.07000000029802322,
0.11289999634027481,
-2.039599895477295,
-2.0685999393463135,
0.0052999998442828655,
-0.09669999778270721,
5.460700035095215,
0.0012000000569969416,
7.425300121307373,
-2.0327000617980957,
-0.36410000920295715,
5.434100151062012,
-0.09650000184774399,
-0.3621000051498413,
7.441500186920166,
3.3415000438690186,
-0.0031999999191612005,
0.026100000366568565,
5.347899913787842,
0.0017999999690800905,
3.344099998474121,
2.0441999435424805,
-0.16930000483989716,
5.357600212097168,
0.9919999837875366,
0.14030000567436218,
-2.2804999351501465,
-0.5746999979019165,
-0.7947999835014343,
-2.3524999618530273,
-0.5989999771118164,
1.0351999998092651,
-2.253700017929077,
-2.332200050354004,
-0.8633000254631042,
-0.6808000206947327,
-2.281899929046631,
-0.08340000361204147,
0.9663000106811523,
-2.325900077819824,
0.9610000252723694,
-0.5281000137329102,
6.018499851226807,
-0.8992000222206116,
-2.3320999145507812,
4.41480016708374,
-0.03359999880194664,
-2.282599925994873,
5.962399959564209,
0.9304999709129333,
-2.325900077819824,
7.688499927520752,
0.9103999733924866,
-0.5963000059127808,
7.660799980163574,
0.017400000244379044,
0.9959999918937683,
7.688300132751465,
-0.9221000075340271,
-0.5695000290870667,
7.659599781036377,
0.08709999918937683,
4.406799793243408,
7.661200046539307,
1.0484000444412231,
5.9567999839782715,
7.762199878692627,
-0.7788000106811523,
6.007999897003174,
6.009900093078613,
-0.8968999981880188,
7.686999797821045,
5.945099830627441,
0.9347000122070312,
7.690899848937988,
4.3993000984191895,
-0.0364999994635582,
7.669099807739258,
-2.2695000171661377,
-0.3449000120162964,
4.370800018310547,
-2.25819993019104,
-1.3056999444961548,
5.923099994659424,
-2.3394999504089355,
0.5248000025749207,
5.975100040435791,
0.9689000248908997,
-0.3255000114440918,
7.658899784088135,
-0.6459000110626221,
0.5185999870300293,
7.73799991607666,
-0.5666999816894531,
-1.3087999820709229,
7.660600185394287
] | [
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,
28,
1,
8,
30,
1,
8,
32,
1,
8,
31,
1,
9,
33,
1,
9,
34,
1,
9,
35,
1,
10,
19,
1,
11,
20,
1,
13,
22,
1,
13,
21,
1,
13,
23,
1,
14,
24,
1,
14,
26,
1,
14,
25,
1,
15,
38,
1,
15,
36,
1,
15,
37,
1,
16,
39,
1,
16,
40,
1,
16,
41,
1,
17,
42,
1,
17,
44,
1,
17,
43,
1
] | 1,517.5368 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.8292999863624573,
-0.7839999794960022,
1.1937999725341797,
-0.16449999809265137,
-1.4629000425338745,
-0.9021000266075134,
-1.2481000423431396,
0.4025000035762787,
-3.0922000408172607,
-2.671299934387207,
0.14380000531673431,
-2.0134999752044678,
0.18219999969005585,
2.716900110244751,
0.6233999729156494,
-1.9836000204086304,
-2.120800018310547,
-1.5901999473571777,
-0.6611999869346619,
-1.909000039100647,
-2.797499895095825,
-0.9308000206947327,
-0.15729999542236328,
1.9910000562667847,
-0.4487999975681305,
3.190999984741211,
-0.13940000534057617,
0.08020000159740448,
3.255500078201294,
1.5779000520706177,
1.232200026512146,
2.7476000785827637,
0.30489999055862427
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
1.9464000463485718,
-0.06379999965429306,
-0.9714000225067139,
-0.8410999774932861,
1.8065999746322632,
-0.9395999908447266,
-0.3248000144958496,
0.8335000276565552,
1.9988000392913818,
-0.6797999739646912,
-1.069100022315979,
-2.3436999320983887,
-1.2214000225067139,
-1.9687999486923218,
-1.2085000276565552,
-1.4774999618530273,
-0.6342999935150146,
-2.973400115966797,
0.05820000171661377,
-1.5807000398635864,
-2.988100051879883,
-0.7590000033378601,
-2.9721999168395996,
-1.1871000528335571,
-2.3225998878479004,
-2.062999963760376,
-1.2103999853134155
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.0094000101089478,
-1.2618999481201172,
-1.9586999416351318,
-1.0092999935150146,
-2.2107999324798584,
-0.7376999855041504,
-2.0255000591278076,
-1.0205999612808228,
-2.328200101852417,
-0.3903999924659729,
-1.6222000122070312,
-2.8018999099731445,
-0.3898000121116638,
-3.1164000034332275,
-0.8784000277519226,
-2.0253000259399414,
-2.5102999210357666,
-0.41350001096725464
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
2.5643999576568604,
1.6993999481201172,
6.706500053405762,
0.9764000177383423,
0.9318000078201294,
6.605899810791016,
1.1119999885559082,
2.6953999996185303,
4.329400062561035,
2.2407000064849854,
2.480600118637085,
4.429599761962891,
2.1006999015808105,
0.713699996471405,
1.9127000570297241,
-0.8885999917984009,
-0.5273000001907349,
1.9121999740600586,
0.8863999843597412,
-0.5289000272750854,
-0.3855000138282776,
-0.005200000014156103,
-1.0298999547958374,
-0.42309999465942383,
0.887499988079071,
0.49079999327659607,
-0.42250001430511475,
-0.8840000033378601,
0.4984000027179718
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.549299955368042,
-3.2460999488830566,
2.8864998817443848,
-0.47749999165534973,
-3.7751998901367188,
3.6043999195098877,
0.6790000200271606,
-4.175300121307373,
2.935800075531006,
0.7615000009536743,
-4.05679988861084,
1.549399971961975,
-0.3089999854564667,
-3.5239999294281006,
0.83160001039505,
-1.4536000490188599,
-3.115999937057495,
1.5061999559402466,
-2.5969998836517334,
-0.033900000154972076,
1.2457000017166138,
-2.8863000869750977,
-2.3554999828338623,
0.49570000171661377,
-0.5425999760627747,
-0.0027000000700354576,
-0.9452999830245972,
1.9375,
-0.003100000089034438,
-0.9427000284194946,
3.180000066757202,
-0.009499999694526196,
1.2075999975204468,
1.9387999773025513,
0.014100000262260437,
3.359100103378296,
-0.5394999980926514,
0.01140000019222498,
3.362600088119507,
-2.4523000717163086,
-2.9340999126434326,
3.411400079727173,
-0.5430999994277954,
-3.8733999729156494,
4.685999870300293,
1.5190999507904053,
-4.581200122833252,
3.497299909591675,
1.6624000072479248,
-4.371399879455566,
1.0263999700546265,
-0.23659999668598175,
-3.4217000007629395,
-0.25110000371932983
] | [
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,
23,
1,
11,
24,
1,
11,
12,
1,
12,
14,
1,
13,
14,
1
] | 237.31648 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
] | [
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,
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",
"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,
1.3869999647140503,
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,
-0.8562999963760376,
0.03880000114440918,
-1.7165000438690186,
-2.3789000511169434,
1.19760000705719,
-1.8589999675750732,
-3.65310001373291,
0.6887999773025513,
-2.0495998859405518,
-4.707600116729736,
1.582900047302246,
-2.2434000968933105,
-4.4679999351501465,
2.9567999839782715,
-2.2460999488830566,
-3.1767001152038574,
3.447200059890747,
-2.0527000427246094,
-2.1180999279022217,
2.559999942779541,
-1.8562999963760376,
1.3976999521255493,
3.326200008392334,
-2.9795000553131104,
-1.0515999794006348,
-1.6728999614715576,
-2.563499927520752,
-0.9021999835968018,
-1.7015999555587769,
-3.9419000148773193,
-0.9883000254631042,
-2.9275999069213867,
-4.601600170135498,
-1.2216999530792236,
-4.094200134277344,
-3.8736000061035156,
-1.3681999444961548,
-4.042099952697754,
-2.487600088119507,
-1.280500054359436,
-2.8190999031066895,
-1.8199000358581543,
1.427899956703186,
3.382699966430664,
-1.5937999486923218,
1.470900058746338,
4.631800174713135,
-0.9742000102996826,
1.4865000247955322,
5.792200088500977,
-1.7480000257492065,
1.4572999477386475,
5.71120023727417,
-3.139899969100952,
1.4098000526428223,
4.465099811553955,
-3.7678000926971436,
1.2346999645233154,
1.5801000595092773,
-3.7567999362945557,
2.8213000297546387,
0.5005999803543091,
-3.754199981689453,
4.060400009155273,
1.041599988937378,
-4.055200099945068,
5.179900169372559,
0.20810000598430634,
-4.012599945068359,
5.038700103759766,
-1.1354999542236328,
-3.6673998832702637,
3.780900001525879,
-1.6568000316619873,
-3.364000082015991,
2.656599998474121,
-0.8324999809265137,
-3.408099889755249,
0.21209999918937683,
1.5009000301361084,
-5.37939977645874,
0.8061000108718872,
1.1539000272750854,
-6.582099914550781,
0.0005000000237487257,
1.0348999500274658,
-7.71589994430542,
-1.3730000257492065,
1.2591999769210815,
-7.6244001388549805,
-1.9503999948501587,
1.6050000190734863,
-6.402900218963623,
-1.1512000560760498,
1.728700041770935,
-5.266200065612793,
0.26350000500679016,
0.798799991607666,
-2.6682000160217285,
1.9462000131607056,
0.00419999985024333,
-0.9417999982833862,
3.1438000202178955,
0.002899999963119626,
1.2474000453948975,
1.854699969291687,
-0.005900000222027302,
3.3671000003814697,
-0.6233000159263611,
-0.003599999938160181,
3.321199893951416,
-1.829699993133545,
0.012900000438094139,
1.149399995803833,
-3.835700035095215,
-0.3840999901294708,
-2.0608999729156494,
-5.7153000831604,
1.2070000171661377,
-2.397599935531616,
-5.291600227355957,
3.649199962615967,
-2.4012999534606934,
-2.992000102996826,
4.518400192260742,
-2.0585999488830566,
-1.0999000072479248,
2.9351000785827637,
-1.715000033378601,
-0.7153000235557556,
-0.7810999751091003,
-4.505000114440918,
-0.8715000152587891,
-2.9707999229431152,
-5.68149995803833,
-1.2882000207901,
-5.048999786376953,
-4.389100074768066,
-1.5472999811172485,
-4.954500198364258,
-1.9256000518798828,
-1.38100004196167,
-2.7783000469207764,
-0.7372000217437744,
1.405500054359436,
2.4658000469207764,
-0.9962000250816345,
1.48989999294281,
4.698800086975098,
0.11060000211000443,
1.5198999643325806,
6.764900207519531,
-1.263700008392334,
1.4670000076293945,
6.618800163269043,
-3.7372000217437744,
1.371999979019165,
4.400199890136719,
-4.853499889373779,
4.170899868011475,
2.0927000045776367,
-4.312399864196777,
6.162499904632568,
0.6089000105857849,
-4.245699882507324,
5.913700103759766,
-1.7798000574111938,
-3.6333000659942627,
3.6747000217437744,
-2.704400062561035,
-3.0933001041412354,
1.6639000177383423,
-1.2317999601364136,
-3.171999931335449,
1.8758000135421753,
0.9639000296592712,
-6.647900104522705,
0.4438000023365021,
0.7623000144958496,
-8.669599533081055,
-1.9973000288009644,
1.1619000434875488,
-8.509099960327148,
-3.021899938583374,
1.7741999626159668,
-6.332399845123291,
-1.5979000329971313,
1.9880000352859497,
-4.301400184631348
] | [
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,
11,
2,
11,
47,
1,
11,
12,
1,
12,
48,
1,
12,
13,
2,
13,
49,
1,
14,
25,
2,
14,
26,
1,
14,
21,
1,
15,
16,
2,
15,
20,
1,
16,
17,
1,
16,
50,
1,
17,
51,
1,
17,
18,
2,
18,
52,
1,
18,
19,
1,
19,
53,
1,
19,
20,
2,
20,
54,
1,
21,
55,
1,
21,
22,
2,
22,
23,
1,
22,
56,
1,
23,
24,
2,
23,
57,
1,
24,
25,
1,
24,
58,
1,
25,
59,
1,
26,
33,
1,
26,
27,
1,
26,
39,
1,
27,
28,
2,
27,
32,
1,
28,
60,
1,
28,
29,
1,
29,
61,
1,
29,
30,
2,
30,
62,
1,
30,
31,
1,
31,
32,
2,
31,
63,
1,
32,
64,
1,
33,
34,
2,
33,
38,
1,
34,
35,
1,
34,
65,
1,
35,
66,
1,
35,
36,
2,
36,
67,
1,
36,
37,
1,
37,
68,
1,
37,
38,
2,
38,
69,
1
] | 258.9896 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
] | [
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,
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",
"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,
1.3967000246047974,
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,
-1.0405999422073364,
0.030899999663233757,
-1.8657000064849854,
-2.4298999309539795,
1.6584999561309814,
-1.8875000476837158,
-3.747299909591675,
1.5017000436782837,
-1.4555000066757202,
-4.64769983291626,
2.5666000843048096,
-1.5078999996185303,
-4.239699840545654,
3.8052000999450684,
-1.9972000122070312,
-2.9267001152038574,
3.972399950027466,
-2.4303998947143555,
-2.0299999713897705,
2.9052999019622803,
-2.372299909591675,
0.5498999953269958,
2.8036999702453613,
-5.24459981918335,
-2.139699935913086,
-1.7833000421524048,
-2.1370999813079834,
-2.433000087738037,
-2.2269999980926514,
-3.428499937057495,
-3.151599884033203,
-3.404400110244751,
-3.6349000930786133,
-3.585099935531616,
-4.157800197601318,
-2.546299934387207,
-3.2941999435424805,
-3.7265000343322754,
-1.2544000148773193,
-2.5757999420166016,
-2.5469000339508057,
-1.0541000366210938,
1.0444999933242798,
3.6923999786376953,
-4.287899971008301,
0.8454999923706055,
5.067299842834473,
-4.418600082397461,
0.14749999344348907,
5.571000099182129,
-5.513299942016602,
-0.3393999934196472,
4.69379997253418,
-6.479300022125244,
-0.13590000569820404,
3.319999933242798,
-6.3445000648498535,
0.7645999789237976,
0.6934999823570251,
-4.960700035095215,
2.8008999824523926,
0.10050000250339508,
-5.20550012588501,
3.5560998916625977,
0.4837999939918518,
-6.313600063323975,
4.883600234985352,
0.07360000163316727,
-6.448400020599365,
5.47160005569458,
-0.7254999876022339,
-5.471199989318848,
4.72629976272583,
-1.1109999418258667,
-4.359099864959717,
3.4000000953674316,
-0.6992999911308289,
-4.229700088500977,
-0.4634000062942505,
-0.3070000112056732,
-6.399899959564209,
0.0786999985575676,
-1.2036999464035034,
-7.321100234985352,
-0.741100013256073,
-1.891700029373169,
-8.21679973602295,
-2.118799924850464,
-1.6883000135421753,
-8.201600074768066,
-2.6693999767303467,
-0.7875000238418579,
-7.293499946594238,
-1.8446999788284302,
-0.1006999984383583,
-6.401599884033203,
0.14820000529289246,
0.27059999108314514,
-3.267199993133545,
1.9589999914169312,
0.004900000058114529,
-0.9366999864578247,
3.1979000568389893,
0.003700000001117587,
1.182800054550171,
1.9879000186920166,
-0.006899999920278788,
3.349299907684326,
-0.49399998784065247,
-0.0142000000923872,
3.3710999488830566,
-1.7587000131607056,
0.00039999998989515007,
1.2725000381469727,
-4.1066999435424805,
0.5450000166893005,
-1.0745999813079834,
-5.670599937438965,
2.42930006980896,
-1.1680999994277954,
-4.939700126647949,
4.635000228881836,
-2.0409998893737793,
-2.5999999046325684,
4.9344000816345215,
-2.8166000843048096,
-1.0096999406814575,
3.077899932861328,
-2.72379994392395,
-2.1061999797821045,
-1.6684999465942383,
-4.309500217437744,
-3.371000051498413,
-3.734800100326538,
-4.646900177001953,
-4.144199848175049,
-5.075699806213379,
-2.705199956893921,
-3.625499963760376,
-4.311299800872803,
-0.40070000290870667,
-2.360599994659424,
-2.2453999519348145,
-0.02810000069439411,
1.59660005569458,
3.33489990234375,
-3.4168999195098877,
1.2343000173568726,
5.746500015258789,
-3.664299964904785,
-0.01489999983459711,
6.640699863433838,
-5.61329984664917,
-0.881600022315979,
5.079999923706055,
-7.338399887084961,
-0.534600019454956,
2.6633999347686768,
-7.119699954986572,
3.132200002670288,
1.113700032234192,
-7.096499919891357,
5.460100173950195,
0.37940001487731934,
-7.317200183868408,
6.504700183868408,
-1.0458999872207642,
-5.5746002197265625,
5.179599761962891,
-1.7338000535964966,
-3.5922000408172607,
2.8431999683380127,
-1.020400047302246,
-3.345900058746338,
1.1527999639511108,
-1.3926000595092773,
-7.359499931335449,
-0.30410000681877136,
-2.5897998809814453,
-8.92590045928955,
-2.759200096130371,
-2.2274999618530273,
-8.894200325012207,
-3.743499994277954,
-0.6204000115394592,
-7.278500080108643,
-2.314199924468994,
0.5997999906539917,
-5.708199977874756
] | [
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,
46,
1,
11,
12,
2,
11,
47,
1,
12,
48,
1,
12,
13,
1,
13,
49,
1,
14,
25,
2,
14,
26,
1,
14,
21,
1,
15,
16,
2,
15,
20,
1,
16,
50,
1,
16,
17,
1,
17,
51,
1,
17,
18,
2,
18,
52,
1,
18,
19,
1,
19,
20,
2,
19,
53,
1,
20,
54,
1,
21,
22,
2,
21,
55,
1,
22,
23,
1,
22,
56,
1,
23,
24,
2,
23,
57,
1,
24,
58,
1,
24,
25,
1,
25,
59,
1,
26,
33,
1,
26,
27,
1,
26,
39,
1,
27,
28,
2,
27,
32,
1,
28,
60,
1,
28,
29,
1,
29,
61,
1,
29,
30,
2,
30,
62,
1,
30,
31,
1,
31,
32,
2,
31,
63,
1,
32,
64,
1,
33,
34,
2,
33,
38,
1,
34,
35,
1,
34,
65,
1,
35,
66,
1,
35,
36,
2,
36,
67,
1,
36,
37,
1,
37,
68,
1,
37,
38,
2,
38,
69,
1
] | 618.8136 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.8087999820709229,
0.9002000093460083,
-0.48089998960494995,
-0.2702000141143799,
-0.9014999866485596,
-1.851099967956543,
-0.26899999380111694,
0.9004999995231628,
-1.8519999980926514,
-2.4776999950408936,
-0.40880000591278076,
3.2853000164031982,
-1.8602999448776245,
-1.4855999946594238,
3.688199996948242,
-2.1649999618530273,
0.7506999969482422,
3.7962000370025635,
-3.4351999759674072,
-0.4966000020503998,
2.4028000831604004
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
3.0041000843048096,
1.9950000047683716,
2.2465999126434326,
-0.03629999980330467,
1.045699954032898,
2.294100046157837,
-0.8597999811172485,
-0.5504999756813049,
2.260699987411499,
0.9333999752998352,
-0.4555000066757202,
0.07900000363588333,
-0.8395000100135803,
-2.3652000427246094,
-1.4983999729156494,
-0.07370000332593918,
-1.9742000102996826,
-0.0681999996304512,
0.9487000107765198,
-2.2985000610351562,
-1.6308000087738037,
-1.7525999546051025,
0.5655999779701233,
-0.03909999877214432,
-2.4830000400543213,
0.11140000075101852,
-0.2786000072956085,
-1.7200000286102295,
1.7351000308990479,
0.3562999963760376,
2.923799991607666,
0.9480999708175659,
-1.0740000009536743,
2.916100025177002,
-0.12759999930858612,
-2.573199987411499,
2.620800018310547,
1.8925000429153442,
-1.169100046157837,
2.626199960708618,
2.950900077819824,
-1.5809999704360962,
4.093800067901611,
2.028700113296509
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
2.2546000480651855,
0.8561999797821045,
-0.5246000289916992,
0.005900000222027302,
-0.9138000011444092,
-2.258699893951416,
0.06319999694824219,
0.8575999736785889,
-2.3138999938964844,
-0.5091000199317932,
1.6871999502182007,
0.6189000010490417,
-0.28700000047683716,
1.933899998664856,
1.771299958229065,
-0.09969999641180038,
2.7014999389648438,
0.1324000060558319,
-1.680999994277954,
1.9408999681472778,
0.6104000210762024
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.33000001311302185,
0.9501000046730042,
-2.205899953842163,
-1.6859999895095825,
-1.7030999660491943,
0.4307999908924103,
-0.18050000071525574,
-2.4693000316619873,
-0.10409999638795853,
-0.31369999051094055,
-1.8481999635696411,
1.5369000434875488
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
3.0041000843048096,
1.9950000047683716,
2.2465999126434326,
-0.03629999980330467,
1.045699954032898,
2.294100046157837,
-0.8597999811172485,
-0.5504999756813049,
2.260699987411499,
0.9333999752998352,
-0.4555000066757202,
0.07900000363588333,
-0.8395000100135803,
-2.3652000427246094,
-1.4983999729156494,
-0.07370000332593918,
-1.9742000102996826,
-0.0681999996304512,
0.9487000107765198,
-2.2985000610351562,
-1.6308000087738037,
-1.7525999546051025,
0.5655999779701233,
-0.03909999877214432,
-2.4830000400543213,
0.11140000075101852,
-0.2786000072956085,
-1.7200000286102295,
1.7351000308990479,
0.3562999963760376,
2.923799991607666,
0.9480999708175659,
-1.0740000009536743,
2.916100025177002,
-0.12759999930858612,
-2.573199987411499,
2.620800018310547,
1.8925000429153442,
-1.169100046157837,
2.626199960708618,
2.950900077819824,
-1.5809999704360962,
4.093800067901611,
2.028700113296509
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
1.7583999633789062,
0.30720001459121704,
1.0221999883651733,
-1.6086000204086304,
-0.32030001282691956,
-1.1598000526428223,
-0.04259999841451645,
-0.8119999766349792,
-1.8837000131607056,
-0.6561999917030334,
1.1368000507354736,
1.0615999698638916,
-0.423799991607666,
0.5218999981880188,
2.2300000190734863,
0.043699998408555984,
2.2627999782562256,
0.8539000153541565,
-1.9520000219345093,
1.207800030708313,
0.733299970626831,
1.792099952697754,
-1.7024999856948853,
-1.342900037765503,
2.963200092315674,
-1.5556000471115112,
-0.02889999933540821,
1.3317999839782715,
-2.146699905395508,
0.30869999527931213,
0.5573999881744385,
1.743499994277954,
-2.034600019454956,
-0.7379999756813049,
1.2146999835968018,
-3.116300106048584,
-1.1239999532699585,
2.0947999954223633,
-1.6424000263214111
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
2.192500114440918,
0.7135000228881836,
0.7742999792098999,
0.1054999977350235,
0.8313999772071838,
-2.317199945449829,
-1.4901000261306763,
0.21539999544620514,
-1.8767000436782837,
-0.491100013256073,
1.7144999504089355,
0.5742999911308289,
-0.3028999865055084,
1.9781999588012695,
1.729099988937378,
-0.0406000018119812,
2.706899881362915,
0.07930000126361847,
-1.6548999547958374,
1.9987000226974487,
0.531000018119812,
2.019399881362915,
-1.7907999753952026,
1.2470999956130981,
2.0987000465393066,
-2.1205999851226807,
-0.4893999993801117,
3.4718000888824463,
-1.3832000494003296,
0.3366999924182892,
1.0068999528884888,
-1.5113999843597412,
-2.5111000537872314,
-0.521399974822998,
-2.184799909591675,
-1.9174000024795532,
-0.4618000090122223,
-1.3636000156402588,
-3.4735000133514404
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.3798999786376953,
-2.324399948120117,
0.12189999967813492,
-1.3973000049591064,
2.3136000633239746,
0.13009999692440033,
1.8531999588012695,
-0.00279999990016222,
-2.091900110244751,
3.057300090789795,
0.9121000170707703,
-1.1131000518798828,
3.071700096130371,
-0.8927000164985657,
-1.108299970626831,
-1.6109000444412231,
-2.089200019836426,
-0.9236999750137329,
-0.8276000022888184,
-3.271399974822998,
0.18690000474452972,
-2.302999973297119,
-2.375699996948242,
0.7145000100135803,
-0.8634999990463257,
3.2695999145507812,
0.2159000039100647,
-1.61080002784729,
2.0903000831604004,
-0.9218000173568726,
-2.3282999992370605,
2.33870005607605,
0.7117999792098999
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.22210000455379486,
2.097399950027466,
1.0715999603271484,
-1.3140000104904175,
1.9093999862670898,
0.19679999351501465,
0.15610000491142273,
-1.7835999727249146,
0.15950000286102295,
-2.0272998809814453,
0.7177000045776367,
0.6177999973297119,
-1.4180999994277954,
0.27149999141693115,
1.8528000116348267,
-0.2856000065803528,
1.0769000053405762,
2.1036999225616455,
2.661400079727173,
-1.769700050354004,
3.0810000896453857,
0.08510000258684158,
-2.9830000400543213,
0.27950000762939453,
0.46309998631477356,
2.930999994277954,
1.0791000127792358,
-0.19249999523162842,
0.06430000066757202,
-2.89520001411438,
-1.815000057220459,
-0.49869999289512634,
2.497299909591675,
-1.6302000284194946,
2.5724000930786133,
-0.5946000218391418,
-2.9909000396728516,
0.40610000491142273,
0.24650000035762787,
2.7032999992370605,
-3.8852999210357666,
-0.8762999773025513,
2.7948999404907227,
-2.8671000003814697,
-1.9079999923706055,
3.9247000217437744,
-2.065500020980835,
-1.631500005722046,
4.502399921417236,
-2.5120999813079834,
-0.38199999928474426,
3.773400068283081,
-3.699199914932251,
0.025299999862909317,
2.014699935913086,
-4.715799808502197,
-0.8978999853134155,
5.457799911499023,
-2.2035000324249268,
0.012600000016391277,
2.1870999336242676,
-2.839900016784668,
-2.797499895095825,
4.34060001373291,
-1.2991000413894653,
-2.268699884414673,
4.067399978637695,
-4.361199855804443,
0.8258000016212463,
0.34290000796318054,
1.0513999462127686,
2.9788999557495117
] | [
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,
11,
17,
1,
12,
30,
1,
20,
21,
1,
20,
25,
1,
20,
24,
2,
21,
27,
1,
21,
22,
2,
22,
28,
1,
22,
23,
1,
23,
26,
1,
23,
24,
1,
24,
29,
1
] | -121.336 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.758899986743927,
0.7616999745368958,
2.993299961090088,
0.9930999875068665,
0.3630000054836273,
1.770400047302246,
0.86080002784729,
-2.381500005722046,
3.3654000759124756,
1.6275999546051025,
-2.114000082015991,
3.1749000549316406,
0.31459999084472656,
-3.3132998943328857,
4.708199977874756,
-1.5622999668121338,
-0.5781000256538391,
5.196899890899658,
0.1234000027179718,
-0.9395999908447266,
4.888299942016602,
-1.0392999649047852,
-2.260699987411499
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0.00019999999494757503,
6.007999897003174,
1.4986000061035156,
0,
-0.9940000176429749,
2.9142000675201416,
-0.00009999999747378752,
1.0592999458312988,
0.15119999647140503,
0.0006000000284984708,
2.494499921798706,
3.0836000442504883,
-0.0005000000237487257,
3.5116000175476074,
0.31839999556541443,
0.0010999999940395355,
4.94189977645874,
3.23009991645813,
-0.00039999998989515007,
6.012800216674805,
1.7276999950408936,
0.0006000000284984708,
7.000500202178955
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.427299976348877,
-0.5935999751091003,
1.0022000074386597,
-0.7777000069618225,
3.532399892807007,
1.2901999950408936,
0.3273000121116638,
-2.3036999702453613,
0.9025999903678894,
-1.208400011062622,
-2.4618000984191895,
1.492799997329712,
-2.5264999866485596,
-2.748800039291382,
-0.4496999979019165,
-0.9370999932289124,
-3.0722999572753906,
1.9714000225067139,
-0.052400000393390656,
-3.558799982070923,
3.1665000915527344,
-0.39070001244544983,
-4.207099914550781,
4.084099769592285,
0.5845999717712402,
-0.704200029373169,
-0.5831999778747559,
0.699400007724762,
1.6720000505447388,
-0.3833000063896179,
1.3423000574111938,
2.2204999923706055,
2.7276999950408936,
-1.5786000490188599,
-0.15160000324249268,
2.549999952316284,
-2.2314999103546143,
4.0995001792907715,
1.9987000226974487,
-0.2915000021457672,
4.039400100708008,
0.3165000081062317,
0.24469999969005585,
3.6379001140594482,
1.6205999851226807,
1.3717000484466553,
-3.1421000957489014,
1.576799988746643,
0.9581999778747559,
-3.509500026702881,
3.5555999279022217,
-1.4178999662399292,
-4.3856000900268555,
3.6224000453948975,
1.5651999711990356,
-3.585599899291992,
4.976900100708008,
0.7569000124931335,
-5.180500030517578,
4.440800189971924,
0.21539999544620514
] | [
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,
22,
1,
12,
13,
1,
13,
25,
1,
13,
24,
1,
13,
23,
1
] | -208.7816 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.2173999547958374,
-0.7854999899864197,
2.0585999488830566,
-1.2802000045776367,
-0.6833000183105469,
2.3189001083374023,
-0.13779999315738678,
4.337900161743164,
2.300600051879883,
2.360100030899048,
4.240300178527832,
-0.39250001311302185,
0.9039000272750854,
0.47850000858306885,
-0.39910000562667847,
-0.8611000180244446,
0.5457000136375427,
-0.3961000144481659,
-0.03759999945759773,
-1.0192999839782715,
1.976099967956543,
-0.9868999719619751,
1.8974000215530396,
2.3880999088287354,
2.0699000358581543,
1.6561000347137451,
4.762700080871582,
0.19259999692440033,
3.071500062942505,
4.7606000900268555,
1.9579999446868896,
3.0162999629974365,
4.760900020599365,
1.1240999698638916,
4.575699806213379,
1.6444000005722046,
2.1531999111175537,
-0.3898000121116638,
3.1451001167297363,
1.2838000059127808,
-0.7400000095367432,
1.7662999629974365,
1.1569000482559204,
-1.8406000137329102,
3.151700019836426,
-1.3324999809265137,
-0.6406999826431274,
1.6629999876022339,
-2.180799961090088,
-0.20329999923706055,
1.7645000219345093,
-1.3137999773025513,
-1.7369999885559082,
2.733599901199341,
-1.0705000162124634,
3.941499948501587,
1.2268999814987183,
-0.21080000698566437,
4.290599822998047,
2.603100061416626,
-0.0771000012755394,
5.393499851226807,
1.2069000005722046,
2.404099941253662,
4.202400207519531,
2.6870999336242676,
3.263700008392334,
3.758699893951416,
2.5989999771118164,
2.395900011062622,
5.292799949645996
] | [
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,
24,
1,
8,
22,
1,
8,
23,
1,
9,
25,
1,
9,
26,
1,
9,
27,
1,
10,
29,
1,
10,
28,
1,
10,
30,
1
] | -166.9416 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
0.5187000036239624,
1.9606000185012817,
0,
-0.9839000105857849,
1.7412999868392944,
0,
2.123800039291382,
-0.4235999882221222,
-0.0015999999595806003,
-1.0144000053405762
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
1.0851000547409058,
2.7258999347686768,
1.2944999933242798,
2.4154999256134033,
3.198699951171875,
2.202699899673462,
3.5797998905181885,
1.3906999826431274,
0.7031999826431274,
2.914900064468384,
3.7962000370025635,
0.195700004696846,
2.2546000480651855,
1.8634999990463257,
2.197000026702881,
-1.3782999515533447,
1.3916000127792358,
1.2877000570297241,
-2.54229998588562,
0.7918999791145325,
3.2945001125335693,
-1.2182999849319458,
3.1981000900268555,
2.7897000312805176,
-1.8779000043869019,
-0.5479999780654907,
0.45570001006126404,
-0.8255000114440918,
-0.43860000371932983,
-0.9508000016212463,
0.2409999966621399,
-0.39969998598098755,
0.6901999711990356,
0.9108999967575073,
1.902899980545044,
-0.544700026512146,
0.7642999887466431,
1.7773000001907349,
-0.4708000123500824,
-0.9613000154495239,
2.8096001148223877,
3.9621999263763428,
1.999899983406067,
4.651500225067139,
3.432300090789795,
0.9616000056266785,
2.6839001178741455,
4.0370001792907715,
0.27399998903274536,
4.163599967956543,
2.676300048828125,
3.378499984741211,
2.466399908065796,
2.986999988555908,
3.795300006866455,
3.3276000022888184,
1.6151000261306763,
4.49560022354126,
0.5684999823570251,
1.4042999744415283,
2.7374000549316406,
1.1409000158309937,
-0.24379999935626984,
2.42930006980896,
1.4217000007629395,
0.49320000410079956,
3.9893999099731445,
3.52620005607605,
-0.5375000238418579,
1.4881000518798828,
4.754799842834473,
0.6331999897956848,
1.954200029373169,
3.9498000144958496,
-0.3476000130176544,
3.1914000511169434,
2.120800018310547,
0.4993000030517578,
-2.752700090408325,
0.4235000014305115,
0.819599986076355,
-2.3433001041412354,
1.2691999673843384,
1.8731000423431396,
-3.460599899291992,
-0.16750000417232513,
2.8557000160217285,
-0.9222000241279602,
1.058899998664856,
4.0258002281188965,
-0.4487999975681305,
0.6410999894142151,
3.8399999141693115,
-2.1542999744415283,
3.446000099182129,
3.737499952316284,
-1.3930000066757202,
4.020999908447266,
2.0894999504089355,
-1.6993000507354736,
3.1677000522613525,
2.998199939727783,
-2.9528000354766846,
5.025100231170654,
4.451099872589111,
0.8166999816894531,
5.13670015335083,
3.023699998855591,
1.8554999828338623,
4.98829984664917,
2.8232998847961426,
0.1152999997138977
] | [
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,
26,
1,
8,
25,
1,
8,
27,
1,
9,
28,
1,
9,
29,
1,
9,
30,
1,
10,
11,
1,
10,
13,
1,
10,
12,
1,
11,
33,
1,
11,
31,
1,
11,
32,
1,
12,
36,
1,
12,
34,
1,
12,
35,
1,
13,
39,
1,
13,
38,
1,
13,
37,
1,
20,
42,
1,
20,
40,
1,
20,
41,
1
] | -168.28048 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
2.1080000400543213,
-0.013799999840557575,
3.721100091934204,
3.23799991607666,
0.8751999735832214,
3.847100019454956,
4.119900226593018,
0.8709999918937683,
4.892600059509277,
5.171899795532227,
1.7513999938964844,
4.9644999504089355,
5.412399768829346,
2.763200044631958,
3.9382998943328857,
4.069300174713135,
-0.07209999859333038,
6.053899765014648,
1.6996999979019165,
-0.7522000074386597,
4.597899913787842,
-0.5422000288963318,
0.0031999999191612005,
-0.9431999921798706,
1.9387999773025513,
-0.00430000014603138,
-0.9409999847412109,
3.1802000999450684,
-0.006000000052154064,
1.2108999490737915,
-0.5440000295639038,
-0.039400000125169754,
3.362799882888794,
-1.7884999513626099,
-0.012900000438094139,
1.2026000022888184,
3.351900100708008,
1.5880000591278076,
3.0367000102996826,
5.813199996948242,
1.7237999439239502,
5.735199928283691,
5.57919979095459,
2.2952001094818115,
2.949199914932251,
4.5503997802734375,
3.452399969100952,
3.849900007247925,
6.303299903869629,
3.3606998920440674,
4.1894001960754395,
4.950399875640869,
-0.7251999974250793,
6.095600128173828,
3.975399971008301,
0.4553000032901764,
7.012400150299072,
3.187000036239624,
-0.7465000152587891,
5.997200012207031
] | [
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,
21,
1,
11,
22,
1,
11,
23,
1,
12,
26,
1,
12,
24,
1,
12,
25,
1
] | -53.5552 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
2.0213000774383545,
3.7702999114990234,
1.0693000555038452,
4.162700176239014,
-0.1454000025987625,
2.245800018310547,
0.8011999726295471,
-3.449199914932251,
3.553100109100342,
-0.8550000190734863,
-0.5615000128746033,
1.6770999431610107,
3.4277000427246094,
0.5138999819755554,
-0.7186999917030334,
1.513200044631958,
3.433300018310547,
0.6585999727249146,
-1.698099970817566,
3.3273000717163086,
-3.1695001125335693,
2.870500087738037,
0.3691999912261963,
-0.10090000182390213,
-3.6254000663757324,
0.44269999861717224,
-1.4330999851226807,
-3.115999937057495,
0.5899999737739563,
1.899999976158142,
1.7926000356674194,
-2.4756999015808105,
2.8808000087738037,
-1.9086999893188477,
-1.2583999633789062,
2.420799970626831,
2.5139000415802,
1.3260999917984009,
-1.9321000576019287,
0.8799999952316284,
3.010999917984009,
1.8658000230789185,
-1.1892000436782837,
2.746799945831299,
-2.1619999408721924,
2.801300048828125,
-0.6452000141143799,
-1.554900050163269,
-2.565999984741211,
1.5499999523162842,
-1.6692999601364136,
-2.3673999309539795,
-0.2003999948501587,
-2.200200080871582,
-3.9030001163482666,
0.5566999912261963,
0.8259000182151794,
1.7307000160217285,
-2.1839001178741455,
2.453200101852417,
1.652899980545044,
-1.5210000276565552,
2.083899974822998,
2.823699951171875,
-2.81820011138916,
1.7841999530792236,
-1.7122000455856323,
-1.3358999490737915,
3.24399995803833,
-2.0383999347686768,
-2.293299913406372,
2.9646999835968018,
-2.886399984359741,
-0.7419000267982483,
3.5106000900268555,
2.5678999423980713,
1.1574000120162964,
2.2318999767303467,
2.6654999256134033,
2.4091999530792236,
2.13319993019104,
1.4564000368118286,
1.1134999990463257,
-2.829699993133545,
1.4905999898910522,
3.2191998958587646,
-1.9261000156402588,
0.6891000270843506,
1.9118000268936157,
-2.07450008392334,
-0.11020000278949738,
3.4876999855041504,
2.766200065612793,
-1.4473999738693237,
3.3255999088287354,
2.0109000205993652,
-1.5679999589920044,
1.7099000215530396,
1.8346999883651733,
-0.08070000261068344,
2.649600028991699,
-2.3773999214172363,
3.441200017929077,
-1.5149999856948853,
-1.1615999937057495,
3.110100030899048,
-0.2612999975681305,
-2.0102999210357666,
1.7619999647140503,
-1.0153000354766846
] | [
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,
27,
1,
18,
30,
1,
18,
29,
1,
18,
31,
1,
19,
34,
1,
19,
32,
1,
19,
33,
1,
20,
36,
1,
20,
35,
1,
20,
37,
1,
21,
39,
1,
21,
40,
1,
21,
38,
1,
22,
41,
1,
22,
43,
1,
22,
42,
1
] | 29.288 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-2.1900999546051025,
-0.0052999998442828655,
1.17330002784729,
-0.5404999852180481,
0.0010999999940395355,
-0.9485999941825867,
1.9354000091552734,
0.0005000000237487257,
-0.9442999958992004,
3.179800033569336,
0.0012000000569969416,
1.2065999507904053,
1.9416999816894531,
-0.0007999999797903001,
3.3582000732421875,
-0.5254999995231628,
-0.005400000140070915,
3.379499912261963,
-2.7047998905181885,
-1.0476000308990479,
0.5180000066757202,
-2.7072999477386475,
1.0606000423431396,
0.5593000054359436,
-2.8043999671936035,
-0.02979999966919422,
2.3550000190734863
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0.00279999990016222,
4.896900177001953,
1.4974000453948975,
0.00019999999494757503,
-0.9943000078201294,
2.9137001037597656,
0,
1.0550999641418457,
0.1404000073671341,
-0.0008999999845400453,
2.467400074005127,
1.3798999786376953,
0.0007999999797903001,
4.548699855804443,
3.9367001056671143,
0.0020000000949949026,
2.780100107192993,
3.491499900817871,
0.0027000000700354576,
5.848299980163574,
5.073999881744385,
0.0035000001080334187,
4.995999813079834
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.6431000232696533,
-0.36410000920295715,
3.2297000885009766,
-1.0125999450683594,
2.1568000316619873,
-0.8241999745368958,
-1.1898000240325928,
1.9009000062942505,
-0.8407999873161316,
1.2941999435424805,
0.8532999753952026,
1.9053000211715698,
-2.791100025177002,
1.5613000392913818,
4.2179999351501465,
-2.2607998847961426,
-0.33709999918937683,
0.3779999911785126,
-1.044600009918213,
-0.4311000108718872,
0.5300999879837036,
0.7177000045776367,
-0.40290001034736633,
-1.069200038909912,
-0.040300000458955765,
2.9467999935150146,
1.3242000341415405,
0.8440999984741211,
2.5873000621795654,
3.2973999977111816,
-0.2378000020980835,
-0.8080000281333923,
2.3478000164031982,
-0.5419999957084656,
-0.26969999074935913,
3.997999906539917,
-0.23770000040531158,
-1.0712000131607056,
3.596100091934204,
-1.7628999948501587,
1.9083000421524048,
-0.3522000014781952,
-2.1445000171661377,
3.249300003051758,
-0.8464999794960022,
-1.114799976348877,
1.8025000095367432,
-1.8588999509811401,
-1.2288000583648682,
2.983099937438965,
-0.9564999938011169,
1.4032000303268433,
1.5254000425338745,
-0.32010000944137573,
2.1805999279022217,
1.4637999534606934,
-1.843999981880188,
1.289199948310852,
0.37950000166893005,
0.9739999771118164,
-2.460200071334839,
1.8299000263214111,
1.6518000364303589,
-3.2177999019622803,
0.23409999907016754,
2.3129000663757324,
-3.597100019454956,
2.551100015640259,
4.054599761962891,
-2.6974000930786133,
1.6486999988555908,
5.011499881744385,
-1.513100028038025,
0.9075000286102295,
4.587500095367432,
-3.055999994277954
] | [
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,
24,
1,
8,
22,
1,
8,
23,
1,
9,
27,
1,
9,
26,
1,
9,
25,
1,
10,
30,
1,
10,
28,
1,
10,
29,
1
] | -126.7752 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.8794999718666077,
0.5263000130653381,
1.954800009727478,
0,
-0.9872000217437744,
3.3264000415802,
0.00009999999747378752,
1.0750000476837158,
-0.429500013589859,
-0.0032999999821186066,
-1.0108000040054321
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.13920000195503235,
-1.0188000202178955,
-2.4902000427246094,
1.568600058555603,
1.5568000078201294,
-2.4992001056671143,
1.6029000282287598,
0.24940000474452972,
-3.677500009536743,
3.588099956512451,
0.17229999601840973,
-2.1059999465942383,
2.6284000873565674,
-1.3206000328063965,
-2.039599895477295
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
1.0773999691009521,
3.664799928665161,
1.4957000017166138,
2.167799949645996,
4.54010009765625,
1.8141000270843506,
1.8380000591278076,
6.0106000900268555,
3.325200080871582,
1.6979999542236328,
6.21120023727417,
3.8508999347686768,
0.6292999982833862,
5.249499797821045,
3.486299991607666,
0.9919000267982483,
3.797600030899048,
2.073699951171875,
2.456399917602539,
1.6382999420166016,
2.4807000160217285,
3.43179988861084,
1.1704000234603882,
-0.3822000026702881,
-0.9282000064849854,
0.46480000019073486,
-0.38339999318122864,
0.0027000000700354576,
-1.0368000268936157,
1.913699984550476,
-0.8838000297546387,
-0.5444999933242798,
1.9098999500274658,
0.8815000057220459,
-0.5540000200271606,
1.771299958229065,
-0.9251000285148621,
1.9611999988555908,
3.1816000938415527,
-0.012500000186264515,
1.398900032043457,
-0.36309999227523804,
0.3481000065803528,
2.751800060272217,
-0.390500009059906,
2.120300054550171,
2.726099967956543,
-1.6234999895095825,
1.2294000387191772,
0.7694000005722046,
-0.21619999408721924,
2.152400016784668,
0.23639999330043793,
0.39329999685287476,
2.242000102996826,
4.426700115203857,
1.9223999977111816,
3.1577999591827393,
4.269199848175049,
1.4011000394821167,
2.624799966812134,
6.665800094604492,
1.3073999881744385,
0.8938999772071838,
6.292699813842773,
3.553499937057495,
1.4244999885559082,
7.256899833679199,
3.8310000896453857,
2.664599895477295,
6.030700206756592,
4.945499897003174,
0.5198000073432922,
5.3420000076293945,
3.4119999408721924,
-0.35569998621940613,
5.503399848937988,
3.989000082015991,
1.9391000270843506,
3.504199981689453,
3.8694000244140625,
0.19339999556541443,
3.127700090408325
] | [
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,
26,
1,
8,
25,
1,
8,
9,
1,
9,
10,
1,
9,
28,
1,
9,
27,
1,
10,
11,
1,
10,
30,
1,
10,
29,
1,
11,
12,
1,
11,
31,
1,
11,
32,
1,
12,
34,
1,
12,
33,
1,
13,
14,
3
] | 3.51456 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.6044999957084656,
0.08370000123977661,
-0.8798999786376953,
-0.6043999791145325,
-0.07909999787807465,
0.8805000185966492,
1.023300051689148,
0.9509999752044678,
2.4593000411987305,
0.8871999979019165,
-0.8519999980926514,
2.5183000564575195,
2.4202001094818115,
-0.04349999874830246,
3.0237998962402344,
1.0061999559402466,
-0.9297999739646912,
-2.464400053024292,
0.8948000073432922,
0.8751999735832214,
-2.51200008392334,
2.415600061416626,
0.048900000751018524,
-3.025399923324585
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0.8970000147819519,
2.210200071334839,
-0.704200029373169,
1.395799994468689,
-0.6916000247001648,
0.8672999739646912,
-1.3097000122070312,
-0.4779999852180481,
0.7355999946594238,
1.357300043106079,
-0.5401999950408936,
1.937600016593933,
1.3069000244140625,
-0.7146000266075134,
0.00839999970048666,
2.2899999618530273,
-0.616100013256073,
-1.3978999853134155,
0.09070000052452087,
-1.819700002670288,
-1.4460999965667725,
0.08510000258684158,
0.17180000245571136,
-2.31030011177063,
0.12200000137090683,
2.0536000728607178,
-0.7389000058174133,
-1.260599970817566,
1.2252999544143677,
-1.19350004196167,
-2.0100998878479004,
3.253700017929077,
-0.8003000020980835,
-1.3437999486923218
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-1.1167000532150269,
0.5293999910354614,
1.9883999824523926,
-0.007199999876320362,
-1.2626999616622925
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.7777000069618225,
-0.008299999870359898,
-1.3043999671936035,
0.0017999999690800905,
0.7563999891281128,
-2.393199920654297,
-2.1080000400543213,
0.753000020980835,
-1.1346999406814575,
-1.0364999771118164,
-1.5017000436782837,
-1.7422000169754028,
0.29409998655319214,
-2.263400077819824,
-1.9097000360488892,
-1.8174999952316284,
-2.2665998935699463,
-0.6546000242233276,
-1.8127000331878662,
-1.510200023651123,
-3.0473999977111816,
-1.1470999717712402,
-1.506600022315979,
-4.277699947357178,
-1.8581000566482544,
-1.5048999786376953,
-5.475100040435791,
-3.2506000995635986,
-1.5048999786376953,
-5.463900089263916,
-3.924799919128418,
-1.5061999559402466,
-4.245500087738037,
-3.2116000652313232,
-1.5085999965667725,
-3.049099922180176,
1.9485000371932983,
-0.0013000000035390258,
-0.9394999742507935,
3.2009999752044678,
0.002099999925121665,
1.1751999855041504,
1.996899962425232,
-0.002300000051036477,
3.348099946975708,
-0.48739999532699585,
-0.007799999788403511,
3.374799966812134,
-1.7526999711990356,
-0.008299999870359898,
1.267899990081787,
-0.6043000221252441,
0.8790000081062317,
-3.2997000217437744,
0.9222000241279602,
0.24789999425411224,
-2.6923000812530518,
0.2728999853134155,
1.7589999437332153,
-2.0427000522613525,
-2.6171998977661133,
0.8770999908447266,
-2.0987000465393066,
-2.8078999519348145,
0.2409999966621399,
-0.46889999508857727,
-1.930999994277954,
1.7548999786376953,
-0.7267000079154968,
0.8026000261306763,
-2.385999917984009,
-0.9451000094413757,
0.9943000078201294,
-1.7523000240325928,
-2.575700044631958,
0.11729999631643295,
-3.265700101852417,
-2.3166000843048096,
-1.2122000455856323,
-2.3907999992370605,
0.25220000743865967,
-2.7374000549316406,
-1.7569999694824219,
-0.3555999994277954,
-2.0899999141693115,
-3.268399953842163,
-1.0063999891281128,
-0.05920000001788139,
-1.503499984741211,
-4.314000129699707,
-1.3221999406814575,
-1.5037000179290771,
-6.421999931335449,
-3.8062000274658203,
-1.5041999816894531,
-6.397900104522705,
-5.012700080871582,
-1.5061999559402466,
-4.22599983215332,
-3.762500047683716,
-1.5073000192642212,
-2.110300064086914
] | [
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,
28,
1,
10,
13,
1,
10,
11,
1,
10,
12,
1,
11,
31,
1,
11,
32,
1,
11,
30,
1,
12,
35,
1,
12,
34,
1,
12,
33,
1,
13,
14,
2,
13,
18,
1,
14,
15,
1,
14,
36,
1,
15,
37,
1,
15,
16,
2,
16,
38,
1,
16,
17,
1,
17,
39,
1,
17,
18,
2,
18,
40,
1
] | 57.3208 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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",
"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,
-1.256100058555603,
-0.7261000275611877,
2.0490000247955322,
-2.5143001079559326,
1.4652999639511108,
0.014000000432133675,
-2.517899990081787,
0.005900000222027302,
1.5461000204086304,
-2.5274999141693115,
0.0007999999797903001,
2.2569000720977783,
-3.704900026321411,
-0.6751999855041504,
0.29280000925064087,
-6.353000164031982,
-3.5755999088287354,
-0.2517000138759613,
-6.382800102233887,
-2.1368000507354736,
0.3375999927520752,
-7.5904998779296875,
-1.3873000144958496,
1.8705999851226807,
-7.46019983291626,
-1.343400001525879,
2.425100088119507,
-7.4232001304626465,
-2.7797000408172607,
1.8258999586105347,
-6.22189998626709,
-3.53439998626709,
0.14100000262260437,
-5.078999996185303,
-1.4085999727249146,
2.253499984741211,
-6.162199974060059,
-0.6122000217437744,
2.208899974822998,
-4.918900012969971,
-2.8118999004364014,
1.666200041770935,
-4.940999984741211,
-1.361799955368042,
3.4702000617980957,
-3.6510000228881836,
-0.6638000011444092,
-0.38339999318122864,
0.02500000037252903,
-1.034500002861023,
-0.382999986410141,
0.9097999930381775,
0.4927000105381012,
1.9117000102996826,
0.9071999788284302,
-0.5254999995231628,
1.7231999635696411,
0.9125000238418579,
1.9747999906539917,
3.1589999198913574,
0.019500000402331352,
1.4625999927520752,
1.9107999801635742,
-1.249400019645691,
3.2314000129699707,
-0.3824999928474426,
-0.36419999599456787,
2.716399908065796,
-0.38609999418258667,
-2.129199981689453,
2.7272000312805176,
-1.61899995803833,
-1.2669999599456787,
0.7226999998092651,
1.712499976158142,
-1.257599949836731,
-1.7762000560760498,
3.1577999591827393,
-1.2508000135421753,
-0.7534999847412109,
1.7096999883651733,
-3.4212000370025635,
1.9938000440597534,
3.1566998958587646,
-2.53629994392395,
1.4845000505447388,
-0.3785000145435333,
-2.5280001163482666,
-1.0269999504089355,
-0.37929999828338623,
-3.4130001068115234,
0.5210999846458435,
-0.14900000393390656,
-5.51200008392334,
-4.1367998123168945,
0.0012000000569969416,
-7.270299911499023,
-4.114799976348877,
-1.3609000444412231,
-6.465700149536133,
-2.160799980163574,
0.04740000143647194,
-8.53030014038086,
-1.8870999813079834,
-0.07249999791383743,
-7.6458001136779785,
-0.3643999993801117,
2.303100109100342,
-8.330300331115723,
-0.8011999726295471,
2.1865999698638916,
-8.362799644470215,
-3.3060998916625977,
3.5267999172210693,
-7.349100112915039,
-2.7604000568389893,
2.225800037384033,
-6.1992998123168945,
-4.572500228881836,
-0.31130000948905945,
-4.2221999168396,
-1.940000057220459,
-0.27970001101493835,
-5.097700119018555,
-0.38690000772476196,
3.3564999103546143,
-6.0746002197265625,
-0.5530999898910522,
1.8863999843597412,
-6.184100151062012,
0.4277999997138977,
1.8099000453948975,
-4.046000003814697,
-3.355600118637085,
3.311000108718872,
-4.804100036621094,
-2.801100015640259
] | [
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,
10,
1,
8,
10,
1,
8,
35,
1,
8,
34,
1,
9,
36,
1,
9,
10,
1,
9,
37,
1,
10,
11,
1,
11,
22,
2,
12,
38,
1,
12,
39,
1,
12,
17,
1,
12,
13,
1,
13,
40,
1,
13,
18,
1,
13,
14,
1,
14,
41,
1,
14,
15,
1,
14,
42,
1,
15,
16,
1,
15,
43,
1,
15,
19,
1,
16,
17,
1,
16,
44,
1,
16,
45,
1,
17,
46,
1,
17,
20,
1,
18,
47,
1,
18,
21,
1,
18,
48,
1,
19,
21,
1,
19,
49,
1,
19,
50,
1,
20,
51,
1,
20,
52,
1,
20,
21,
1,
21,
11,
1
] | -367.7736 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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",
"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,
2.099100112915039,
0.035100001841783524,
1.4912999868392944,
1.6835999488830566,
-1.2539000511169434,
2.2460999488830566,
2.2225000858306885,
-1.2732000350952148,
3.682800054550171,
3.753700017929077,
-1.204800009727478,
3.680500030517578,
3.649600028991699,
0.03689999878406525,
1.4921000003814697,
4.21999979019165,
0.03970000147819519,
2.916800022125244,
1.5526000261306763,
1.2710000276565552,
2.1833999156951904,
0.3343999981880188,
1.2310999631881714,
2.8715999126434326,
-0.17509999871253967,
2.3673999309539795,
3.4944000244140625,
0.524399995803833,
3.570199966430664,
3.440700054168701,
1.7374999523162842,
3.624799966812134,
2.759200096130371,
2.2451999187469482,
2.486599922180176,
2.138400077819824,
2.0950000286102295,
-1.2372000217437744,
-0.6913999915122986,
3.313199996948242,
-1.2003999948501587,
-1.3797999620437622,
1.3995000123977661,
-2.451200008392334,
-0.6460999846458435,
1.9038000106811523,
-3.5905001163482666,
-1.2676000595092773,
3.1171000003814697,
-3.539099931716919,
-1.948799967765808,
3.819999933242798,
-2.3382999897003174,
-2.002000093460083,
-0.3986000120639801,
-0.8575999736785889,
0.5674999952316284,
-0.3637999892234802,
0.904699981212616,
0.5278000235557556,
-1.6753000020980835,
-0.03200000151991844,
-1.3858000040054321,
-0.2565999925136566,
-0.9139999747276306,
-1.9630000591278076,
-0.4867999851703644,
1.2223000526428223,
-3.2244999408721924,
-0.5203999876976013,
2.1542000770568848,
-1.7233999967575073,
1.7723000049591064,
2.221400022506714,
-2.709199905395508,
1.8395999670028687,
0.45579999685287476,
-2.766700029373169,
3.063800096511841,
1.4103000164031982,
-0.7598000168800354,
1.5700000524520874,
2.171799898147583,
-0.21539999544620514,
0.5874999761581421,
-1.3767999410629272,
2.251300096511841,
2.082200050354004,
-2.136399984359741,
1.7059999704360962,
1.8808000087738037,
-2.187700033187866,
4.19980001449585,
1.809499979019165,
-0.4226999878883362,
4.258399963378906,
4.137599945068359,
-1.184999942779541,
4.71589994430542,
4.172900199890137,
-2.1157000064849854,
3.213900089263916,
4.047399997711182,
0.89410001039505,
0.9232000112533569,
4.015200138092041,
-0.8679999709129333,
0.9656999707221985,
5.323599815368652,
0.07419999688863754,
2.878700017929077,
3.9019999504089355,
0.9523000121116638,
3.4560000896453857,
-0.2329999953508377,
0.30320000648498535,
2.929500102996826,
-1.1238000392913818,
2.3131000995635986,
4.024400234222412,
0.12759999930858612,
4.457200050354004,
3.926300048828125,
2.2929000854492188,
4.559199810028076,
2.711199998855591,
3.1967999935150146,
2.5566999912261963,
1.6131999492645264,
3.883500099182129,
-0.2741999924182892,
-1.4368000030517578,
0.4478999972343445,
-2.519200086593628,
-0.12070000171661377,
1.3459999561309814,
-4.523399829864502,
-1.2200000286102295,
3.511199951171875,
-4.4274001121521,
-2.434499979019165,
4.768799781799316,
-2.286600112915039,
-2.532099962234497
] | [
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,
8,
1,
8,
36,
1,
8,
35,
1,
8,
9,
1,
9,
10,
1,
9,
37,
1,
9,
38,
1,
10,
12,
1,
10,
40,
1,
10,
39,
1,
11,
41,
1,
11,
42,
1,
11,
12,
1,
12,
43,
1,
12,
44,
1,
13,
18,
2,
13,
14,
1,
14,
45,
1,
14,
15,
2,
15,
16,
1,
15,
46,
1,
16,
17,
2,
16,
47,
1,
17,
18,
1,
17,
48,
1,
18,
49,
1,
19,
20,
2,
19,
21,
1,
20,
24,
1,
20,
50,
1,
21,
22,
2,
21,
51,
1,
22,
23,
1,
22,
52,
1,
23,
53,
1,
23,
24,
2,
24,
54,
1
] | 43.5136 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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",
"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,
1.4479000568389893,
2.0025999546051025,
5.353300094604492,
-1.7030999660491943,
0.7260000109672546,
5.572500228881836,
-2.433799982070923,
1.8910000324249268,
4.207799911499023,
-0.9221000075340271,
0.5929999947547913,
4.637499809265137,
-2.376499891281128,
2.921600103378296,
3.4935998916625977,
-1.593999981880188,
2.7878000736236572,
2.860599994659424,
1.4601000547409058,
3.456700086593628,
3.5134999752044678,
2.8443000316619873,
3.617300033569336,
3.951200008392334,
3.2660999298095703,
2.19950008392334,
3.485100030899048,
2.1394999027252197,
1.2582999467849731,
1.0577000379562378,
2.3085999488830566,
1.909000039100647,
0.7694000005722046,
3.0327000617980957,
0.7465999722480774,
-0.36469998955726624,
3.8362998962402344,
0.663100004196167,
0.16910000145435333,
2.4123001098632812,
2.9855000972747803,
-0.9660999774932861,
3.2146999835968018,
2.9052999019622803,
-1.2379000186920166,
3.9316999912261963,
1.743299961090088,
-0.39500001072883606,
0.9919000267982483,
-0.2802000045776367,
-0.39250001311302185,
-0.7078999876976013,
-0.746999979019165,
1.8981000185012817,
-0.9103999733924866,
-0.5138999819755554,
1.9416999816894531,
0.8553000092506409,
-0.5591999888420105,
-1.0332000255584717,
0.4415000081062317,
1.8729000091552734,
-1.1123000383377075,
-1.2581000328063965,
1.4115999937057495,
0.7390999794006348,
-0.2863999903202057,
3.2614998817443848,
0.9787999987602234,
-1.7497999668121338,
2.298099994659424,
6.078000068664551,
-1.7416000366210938,
-0.08479999750852585,
6.465799808502197,
-3.0436999797821045,
1.9950000047683716,
4.059599876403809,
-0.35850000381469727,
-0.3271999955177307,
4.8003997802734375,
-2.9444000720977783,
3.8355000019073486,
2.780600070953369,
-1.559999942779541,
3.6103999614715576,
3.6273999214172363,
0.6754000186920166,
3.5836000442504883,
2.096299886703491,
1.264299988746643,
4.218299865722656,
2.794600009918213,
3.5689001083374023,
4.03439998626709,
4.364299774169922,
2.8076999187469482,
4.313300132751465,
3.490000009536743,
4.2270002365112305,
1.9189000129699707,
5.040299892425537,
3.40939998626709,
2.1377999782562256,
4.311399936676025,
1.4246000051498413,
1.100600004196167,
3.2137999534606934,
2.515700101852417,
0.26440000534057617,
1.4328999519348145,
2.9746999740600586,
-0.11500000208616257,
-0.5666999816894531,
4.39139986038208,
-0.25040000677108765,
0.35429999232292175,
1.860700011253357,
3.9059998989105225,
-1.6413999795913696,
3.2808001041412354,
3.75570011138916,
-2.1221001148223877,
4.559800148010254,
1.6799999475479126
] | [
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,
31,
1,
8,
10,
1,
8,
9,
2,
9,
32,
1,
9,
11,
1,
10,
33,
1,
11,
12,
2,
11,
34,
1,
12,
35,
1,
13,
36,
1,
13,
14,
1,
13,
37,
1,
14,
15,
1,
14,
38,
1,
14,
39,
1,
15,
16,
1,
15,
40,
1,
15,
41,
1,
16,
43,
1,
16,
42,
1,
17,
18,
2,
17,
20,
1,
18,
44,
1,
18,
19,
1,
19,
45,
1,
19,
22,
2,
20,
21,
2,
20,
46,
1,
21,
22,
1,
21,
47,
1,
22,
48,
1
] | 111.2944 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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",
"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,
1.5168999433517456,
-0.682200014591217,
2.441800117492676,
3.3907999992370605,
0.5997999906539917,
1.6442999839782715,
1.3543000221252441,
-2.4504001140594482,
-0.6988000273704529,
3.4521000385284424,
-1.3098000288009644,
-1.017199993133545,
2.093899965286255,
2.468400001525879,
-0.23880000412464142,
2.063199996948242,
1.0959999561309814,
-2.219099998474121,
-1.1236000061035156,
2.1452999114990234,
-0.6359999775886536,
-0.6078000068664551,
1.7661000490188599,
1.691499948501587,
2.0845999717712402,
-0.7207000255584717,
3.713200092315674,
3.9586000442504883,
0.5622000098228455,
2.914900064468384,
1.9179999828338623,
-3.617799997329712,
-1.2142000198364258,
4.013599872589111,
-2.47379994392395,
-1.5298999547958374,
2.390899896621704,
3.58489990234375,
-1.0153000354766846,
2.3584001064300537,
2.213599920272827,
-2.9960999488830566,
-1.6583000421524048,
3.390000104904175,
-0.3147999942302704,
-1.1411000490188599,
3.012700080871582,
2.010200023651123,
3.303100109100342,
-0.0917000025510788,
3.955899953842163,
3.2451000213623047,
-3.63319993019104,
-1.6318000555038452,
2.5283000469207764,
3.459199905395508,
-2.396199941635132,
-1.6647000312805176,
3.827699899673462,
1.0084999799728394,
-0.388700008392334,
-0.7802000045776367,
0.6850000023841858,
-0.3418999910354614,
-0.3005000054836273,
-1.014799952507019,
0.5764999985694885,
-1.2029000520706177,
2.267400026321411,
3.9289000034332275,
1.0967999696731567,
0.8367000222206116,
0.3179999887943268,
-2.473099946975708,
-0.3693000078201294,
4.060200214385986,
-0.40869998931884766,
-0.9350000023841858,
1.9521000385284424,
2.5848000049591064,
0.8370000123977661,
1.9217000007629395,
0.12970000505447388,
-2.702399969100952,
-1.107800006866455,
1.8150999546051025,
-1.6727999448776245,
-0.1964000016450882,
1.1380000114440918,
2.4800000190734863,
1.5753999948501587,
-1.2493000030517578,
4.51609992980957,
4.9191999435424805,
1.0418000221252441,
3.0917000770568848,
1.315000057220459,
-4.520500183105469,
-1.2857999801635742,
5.053999900817871,
-2.47979998588562,
-1.8487000465393066,
2.504499912261963,
4.557300090789795,
-0.5410000085830688,
2.453000068664551,
2.1113998889923096,
-4.07480001449585,
-2.0657999515533447,
4.023399829864502,
-1.0994000434875488,
-1.1468000411987305,
3.3499999046325684,
3.044300079345703,
3.74399995803833,
-0.11779999732971191,
4.948800086975098,
3.6826999187469482,
-4.543900012969971,
-2.0322999954223633,
2.759700059890747,
4.3308000564575195,
-3.002500057220459,
-2.077199935913086,
4.801799774169922,
1.2577999830245972
] | [
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,
31,
1,
10,
18,
1,
10,
32,
1,
11,
19,
2,
11,
33,
1,
12,
20,
1,
12,
34,
1,
13,
35,
1,
13,
21,
1,
14,
22,
2,
14,
36,
1,
15,
23,
1,
15,
37,
1,
16,
38,
1,
16,
23,
2,
17,
24,
1,
17,
39,
1,
18,
40,
1,
18,
24,
2,
19,
25,
1,
19,
41,
1,
20,
42,
1,
20,
25,
2,
21,
43,
1,
21,
26,
2,
22,
26,
1,
22,
44,
1,
23,
45,
1,
24,
46,
1,
25,
47,
1,
26,
48,
1
] | 365.2632 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-1.1943999528884888,
-0.6915000081062317,
2.4105000495910645,
-2.1373000144958496,
-1.2388999462127686,
-0.4047999978065491,
-0.0010999999940395355,
-1.0232000350952148,
-0.4050000011920929,
-0.8855000138282776,
0.5126000046730042,
-0.4049000144004822,
0.8866999745368958,
0.5105999708175659
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0.883400022983551,
0.5074999928474426,
-0.42669999599456787,
-0.8812000155448914,
0.5112000107765198
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0,
-1.0214999914169312,
-0.42309999465942383,
-0.8845999836921692,
0.510699987411499
] | [
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 | null | null | null | 323.08848 | J/mol/K | 93.3032 | J/mol/K | null | null | 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,
-0.4666999876499176,
-0.4787999987602234,
1.3063000440597534,
-0.836899995803833,
-0.8458999991416931,
2.335700035095215,
-0.1868000030517578,
2.1347999572753906,
-1.4878000020980835,
0.5950999855995178,
1.5714000463485718,
-2.4925999641418457,
0.8769000172615051,
2.2960000038146973,
-3.651900053024292,
0.38040000200271606,
3.5855000019073486,
-3.812999963760376,
-0.4032000005245209,
4.1539998054504395,
-2.808500051498413,
-0.6855999827384949,
3.434000015258789,
-1.652999997138977,
-1.6634999513626099,
1.405400037765503,
-0.12330000102519989,
-0.20739999413490295,
2.071700096130371,
0.6499000191688538,
1.0019999742507935,
0.5666999816894531,
-2.4038000106811523,
1.4895999431610107,
1.8449000120162964,
-4.432300090789795,
0.6011999845504761,
4.14870023727417,
-4.717800140380859,
-0.7943999767303467,
5.163000106811523,
-2.9296998977661133,
-1.2984999418258667,
3.886899948120117,
-0.8754000067710876
] | [
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,
14,
21,
1
] | 540.74016 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.5099999904632568,
-1.0800000429153442,
0.597000002861023,
2.378000020980835,
1.7615000009536743,
-0.9144999980926514
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.41029998660087585,
0,
-1.0232000350952148,
-0.41029998660087585,
-0.8860999941825867,
0.5116000175476074
] | [
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,
1.2249000072479248,
2.044100046157837,
-0.7074000239372253,
-1.2771999835968018,
3.255199909210205,
1.5733000040054321,
-0.25200000405311584,
-0.5141000151634216,
0.33869999647140503,
-1.0343999862670898,
-0.5045999884605408,
-0.24770000576972961,
1.0530999898910522,
1.9259999990463257,
-1.954300045967102,
1.1943999528884888,
2.5129001140594482,
-0.07919999957084656,
2.1120998859405518,
1.582800030708313,
-0.29919999837875366,
-2.1956000328063965,
1.815000057220459,
-1.7896000146865845,
-1.2668999433517456,
3.138700008392334,
-0.6200000047683716,
-1.4085999727249146
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
55,
56
] | [
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",
"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,
0.8881999850273132,
-1.1648000478744507,
3.2688000202178955,
0.017000000923871994,
-1.9247000217437744,
2.938499927520752,
2.1730000972747803,
-0.7208999991416931,
1.2354999780654907,
1.3169000148773193,
-2.2744998931884766,
-0.7875000238418579,
1.0716999769210815,
0.8395000100135803,
-2.2588000297546387,
1.1655000448226929,
0.3456000089645386,
-0.8604000210762024,
0.8910999894142151,
2.3631999492645264,
-0.21449999511241913,
2.477799892425537,
0.5461000204086304,
-0.6421999931335449,
-1.4625999927520752,
-0.01140000019222498,
-1.3681000471115112,
-1.8828999996185303,
1.2740000486373901,
-1.676200032234192,
-1.5302000045776367,
-1.1729999780654907,
0.3431999981403351,
-2.6105000972747803,
-0.33869999647140503,
-0.2515999972820282,
0.33550000190734863,
-1.0442999601364136,
1.8359999656677246,
-1.0307999849319458,
-0.3776000142097473,
3.940000057220459,
-1.3312000036239624,
0.554099977016449,
4.411600112915039,
0.3779999911785126,
0.5817999839782715,
4.376299858093262,
-0.550000011920929,
2.072999954223633,
3.053100109100342,
2.059299945831299,
1.7382999658584595,
0.06520000100135803,
0.4871000051498413,
2.781599998474121,
2.828399896621704,
1.1009000539779663,
3.1865999698638916,
2.041800022125244,
-2.118000030517578,
1.8483999967575073,
-0.7056000232696533,
-1.8408000469207764,
2.1454999446868896,
2.302000045776367,
-1.0992000102996826,
3.260999917984009,
4.129199981689453,
-0.24310000240802765,
-1.3070000410079956,
2.821899890899658,
-0.9128999710083008,
-2.2869999408721924,
3.6614999771118164,
0.5514000058174133,
-2.795799970626831,
3.810699939727783,
1.9660999774932861,
-0.09239999949932098,
0.8611999750137329,
2.522900104522705,
0.741100013256073,
3.30430006980896,
2.7386999130249023,
-1.5855000019073486,
0.48339998722076416,
2.0218000411987305,
-1.9043999910354614,
0.7221999764442444,
0.45509999990463257,
-2.7137999534606934,
1.7618999481201172,
1.8234000205993652,
-3.0910000801086426,
-2.311199903488159,
1.3325999975204468,
-0.7336000204086304,
-2.831700086593628,
0.26460000872612,
0.5813999772071838,
-2.771199941635132,
2.0030999183654785,
0.8306999802589417,
1.4278000593185425,
1.7308000326156616,
2.3292999267578125,
-1.670300006866455,
0.22130000591278076,
2.6659998893737793,
-1.051300048828125,
1.8466999530792236,
2.865299940109253,
2.2672998905181885,
2.836699962615967,
-0.16500000655651093,
-0.3675000071525574,
2.7636001110076904,
-0.49970000982284546,
-0.6953999996185303,
3.242500066757202,
1.1627000570297241,
0.7544000148773193,
-1.0499000549316406,
2.4102001190185547,
-2.240299940109253,
-1.2548999786376953,
1.4795000553131104,
-1.7354999780654907,
-2.912899971008301,
1.1999000310897827,
-2.4907000064849854,
-0.8149999976158142,
-1.0544999837875366,
-1.2000999450683594,
-1.3367999792099,
-2.1384999752044678,
-2.1357998847961426,
-2.522200107574463,
-1.2272000312805176,
0.8729000091552734,
-2.433799982070923,
-1.2806999683380127,
1.0816999673843384,
-2.758699893951416,
0.45570001006126404,
-0.1923000067472458,
-3.5601999759674072,
-0.44839999079704285
] | [
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,
8,
1,
7,
9,
1,
8,
32,
1,
8,
31,
1,
8,
30,
1,
9,
35,
1,
9,
45,
1,
9,
33,
1,
10,
38,
1,
10,
37,
1,
10,
36,
1,
11,
12,
1,
11,
14,
1,
11,
13,
1,
12,
39,
1,
12,
40,
1,
12,
41,
1,
13,
43,
1,
13,
25,
1,
13,
44,
1,
14,
46,
1,
14,
34,
1,
14,
47,
1,
15,
17,
1,
15,
18,
1,
15,
16,
1,
16,
50,
1,
16,
49,
1,
16,
28,
1,
17,
52,
1,
17,
53,
1,
17,
51,
1,
18,
54,
1,
18,
56,
1,
18,
55,
1
] | -250.6216 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.47200000286102295,
0.8646000027656555,
0.5205000042915344,
1.9793000221252441,
-0.861299991607666,
-0.526199996471405
] | [
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 | null | null | null | null | null | null | null | null | null | 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",
"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,
1.1541999578475952,
2.2102999687194824,
2.543600082397461,
-1.180799961090088,
1.979699969291687,
3.4177000522613525,
0.9952999949455261,
-1.3221999406814575,
1.5045000314712524,
2.3926000595092773,
-0.8634999990463257,
-1.0080000162124634,
-1.2417000532150269,
1.9330999851226807,
-0.40290001034736633,
-2.4946999549865723,
-0.04129999876022339,
0.05090000107884407,
-0.2827000021934509,
-2.5285000801086426,
-1.8768999576568604,
0.7152000069618225,
-1.4745999574661255,
2.392899990081787,
1.1253000497817993,
3.536799907684326,
2.9632999897003174,
-1.2073999643325806,
3.307499885559082,
4.016499996185303,
2.04259991645813,
-2.016400098800659,
2.1047000885009766,
3.438699960708618,
-1.561400055885315,
-1.4306000471115112,
-2.417799949645996,
2.5481998920440674,
-0.8278999924659729,
-3.6684000492095947,
0.5753999948501587,
-0.5546000003814697,
-0.1298000067472458,
-3.7741000652313232,
-2.481100082397461,
0.8634999990463257,
-2.7195000648498535,
2.887200117111206,
-0.05550000071525574,
4.088099956512451,
3.359999895095825,
3.2660999298095703,
-2.1396000385284424,
-1.3394999504089355,
-3.632499933242798,
1.871500015258789,
-1.8199000358581543,
0.44359999895095825,
-3.87280011177063,
-0.3334999978542328,
0.8730999827384949,
0.6252999901771545,
1.8878999948501587,
-0.9496999979019165,
-0.5012000203132629,
1.5931999683380127,
2.0810999870300293,
1.7811000347137451,
2.5961999893188477,
-2.0864999294281006,
1.3787000179290771,
3.938499927520752,
0.04490000009536743,
-1.2242000102996826,
0.5184000134468079,
2.5404000282287598,
-0.42730000615119934,
-1.0722999572753906,
-0.2980000078678131,
2.4711999893188477,
-0.013199999928474426,
-2.5253000259399414,
-1.0576000213623047,
1.0441999435424805,
-0.7235000133514404,
-2.470099925994873,
-2.401099920272827,
1.0392999649047852,
-0.5778999924659729,
2.3378000259399414,
2.0269999504089355,
4.1427001953125,
3.3475000858306885,
-2.13070011138916,
3.7356998920440674,
4.998600006103516,
1.9057999849319458,
-2.463599920272827,
1.5875999927520752,
4.391200065612793,
-1.6567000150680542,
-1.8288999795913696,
-2.386899948120117,
3.559999942779541,
-0.7609999775886536,
-4.614799976348877,
0.04340000078082085,
-0.033900000154972076,
-0.4571000039577484,
-4.671599864959717,
-3.471299886703491,
1.3079999685287476,
-2.7925000190734863,
3.21370005607605,
-0.0778999999165535,
5.12470006942749,
3.8259999752044678,
4.082300186157227,
-2.6854000091552734,
-1.6683000326156616,
-4.549900054931641,
2.3531999588012695,
-2.290299892425537,
0.5636000037193298,
-4.845200061798096
] | [
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,
31,
1,
10,
18,
2,
10,
32,
1,
11,
33,
1,
11,
19,
2,
12,
34,
1,
12,
20,
1,
13,
21,
1,
13,
35,
1,
14,
22,
2,
14,
36,
1,
15,
23,
1,
15,
37,
1,
16,
38,
1,
16,
23,
2,
17,
39,
1,
17,
24,
2,
18,
24,
1,
18,
40,
1,
19,
25,
1,
19,
41,
1,
20,
42,
1,
20,
25,
2,
21,
43,
1,
21,
26,
2,
22,
26,
1,
22,
44,
1,
23,
45,
1,
24,
46,
1,
25,
47,
1,
26,
48,
1
] | 357.3136 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-1.0693000555038452,
5.281599998474121,
5.96019983291626,
-1.6749999523162842,
5.850599765777588,
-0.5404999852180481,
-1.6052000522613525,
0.48590001463890076,
-0.42480000853538513,
0.19179999828338623,
-1.256100058555603,
2.0745999813079834,
-1.0328999757766724,
-0.6601999998092651,
2.0629000663757324,
1.063099980354309,
-0.6256999969482422,
2.572999954223633,
0.2824999988079071,
3.884500026702881,
2.537400007247925,
-1.6878000497817993,
3.160900115966797,
5.2316999435424805,
-1.8691999912261963,
3.1285998821258545,
5.481900215148926,
0.19200000166893005,
3.47189998626709,
4.358099937438965,
0.07919999957084656,
5.900599956512451,
3.615000009536743,
-1.8708000183105469,
5.597700119018555,
6.063300132751465,
-2.9458999633789062,
5.454500198364258,
7.006899833679199,
-1.0687999725341797,
5.2906999588012695,
6.081299781799316,
-1.5980000495910645,
7.409999847412109,
4.936200141906738,
-2.00819993019104,
7.961400032043457,
6.179699897766113,
-0.3199000060558319,
7.776599884033203,
7.272200107574463,
-2.4342000484466553,
7.989799976348877,
7.494999885559082,
-2.0380001068115234,
9.249600410461426,
8.393500328063965,
-2.073699951171875,
7.351500034332275,
-0.43149998784065247,
0.7595999836921692,
0.7039999961853027,
3.7002999782562256,
1.0042999982833862,
1.5916999578475952,
3.8880999088287354,
-0.6944000124931335,
0.9896000027656555,
7.10230016708374,
-3.5522000789642334,
7.933899879455566
] | [
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,
20,
1,
8,
19,
1,
8,
21,
1,
21,
23,
1,
21,
22,
1,
21,
24,
1,
24,
26,
1,
24,
30,
1,
24,
25,
1
] | -3,391.9688 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-3.5429999828338623,
3.043100118637085,
6.17080020904541,
-3.853300094604492,
4.030600070953369,
-0.5375999808311462,
0.06889999657869339,
-1.6763999462127686,
-0.4180000126361847,
1.1241999864578247,
0.59579998254776,
2.0546000003814697,
-1.0420000553131104,
-0.6603000164031982,
2.0725998878479004,
1.0575000047683716,
-0.6230000257492065,
2.3982999324798584,
-2.0517001152038574,
2.8190999031066895,
3.3189001083374023,
-2.465399980545044,
0.9814000129699707,
5.797100067138672,
-1.5232000350952148,
2.1120998859405518,
4.8059000968933105,
-1.3655999898910522,
3.962599992752075,
3.8757998943328857,
-4.10260009765625,
3.5078001022338867,
5.2052001953125,
-4.14900016784668,
1.8741999864578247,
7.187399864196777,
-3.023699998855591,
3.7927000522613525,
5.784800052642822,
-3.54259991645813,
5.269800186157227,
6.6717000007629395,
-5.335400104522705,
3.985100030899048,
5.650700092315674,
-6.138999938964844,
3.6747000217437744,
7.016499996185303,
-5.723800182342529,
5.215099811553955,
7.869699954986572,
-5.6031999588012695,
3.0072999000549316,
8.956600189208984,
-4.998899936676025,
3.504300117492676,
7.644700050354004,
-4.944399833679199,
1.8631000518798828,
-0.43479999899864197,
-0.9097999930381775,
0.4934000074863434,
3.41129994392395,
0.4893999993801117,
2.5357000827789307,
3.9860000610351562,
0.11630000174045563,
0.8672999739646912,
8.05679988861084,
-6.704899787902832,
2.8208999633789062
] | [
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,
19,
1,
8,
21,
1,
8,
20,
1,
21,
24,
1,
21,
22,
1,
21,
23,
1,
24,
26,
1,
24,
30,
1,
24,
25,
1
] | -3,391.901856 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
1.0056999921798706,
2.3326001167297363,
-0.5909000039100647,
1.179800033569336,
0.805400013923645,
-0.44769999384880066,
0.18520000576972961,
-1.4717999696731567,
-0.541700005531311,
-1.3523000478744507,
0.48579999804496765,
-0.4341999888420105,
2.344399929046631,
4.453499794006348,
1.90910005569458,
0.8702999949455261,
-0.5799000263214111,
1.892899990081787,
-0.8899999856948853,
-0.5619999766349792,
3.1933999061584473,
-0.5026000142097473,
1.3095999956130981,
1.622499942779541,
-0.6237999796867371,
2.081700086593628,
3.488100051879883,
1.5920000076293945,
2.1189000606536865,
2.095599889755249,
2.178800106048584,
1.222499966621399,
2.1851000785827637,
2.4098000526428223,
3.868299961090088,
1.69760000705719,
0.7184000015258789,
3.896899938583374,
0.18449999392032623,
3.020699977874756,
2.49180006980896,
-1.6850999593734741,
1.051800012588501,
2.6677000522613525,
-0.2842999994754791,
0.00009999999747378752,
2.629300117492676,
-1.6233999729156494,
1.3674999475479126,
0.4503999948501587,
-0.026799999177455902,
2.094899892807007,
0.5422000288963318,
-1.5354000329971313,
0.11320000141859055,
-1.566100001335144,
-0.14390000700950623,
1.160599946975708,
-1.8623000383377075,
-0.012299999594688416,
-0.5817000269889832,
-2.11899995803833,
-0.13760000467300415,
-1.624899983406067,
1.4665000438690186,
-1.632699966430664,
-1.3315999507904053,
0.5748999714851379,
-0.2768999934196472,
-2.1582999229431152,
-0.2061000019311905,
-0.47099998593330383,
1.4364999532699585,
5.064000129699707,
-1.457900047302246,
2.719899892807007,
4.353400230407715,
0.13580000400543213,
3.0952000617980957,
5.010200023651123
] | [
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,
22,
1,
7,
21,
1,
8,
23,
1,
8,
24,
1,
9,
27,
1,
9,
26,
1,
9,
25,
1,
10,
30,
1,
10,
29,
1,
10,
28,
1,
11,
32,
1,
11,
33,
1,
11,
31,
1
] | -210.28784 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-0.23160000145435333,
5.557799816131592,
3.0113000869750977,
-0.11479999870061874,
6.085100173950195,
4.44290018081665,
-0.35370001196861267,
7.535900115966797,
4.334799766540527,
-0.7020000219345093,
5.677299976348877,
5.314000129699707,
0.7908999919891357,
8.245599746704102,
4.012199878692627,
0.4300000071525574,
8.028900146484375,
5.600599765777588,
-0.9212999939918518,
6.197700023651123,
6.571300029754639,
0.582099974155426,
6.396900177001953,
4.961400032043457,
1.9075000286102295,
-0.40560001134872437,
-1.0168999433517456,
0.28110000491142273,
-0.3617999851703644,
0.2393999993801117,
-0.9599999785423279,
-0.5436000227928162,
0.6832000017166138,
0.7411999702453613,
1.9601999521255493,
-0.6600000262260437,
-0.47920000553131104,
1.778499960899353,
-0.22660000622272491,
1.2232999801635742,
1.514299988746643,
2.213200092315674,
0.578000009059906,
1.6877000331878662,
1.7843999862670898,
-1.125100016593933,
3.989300012588501,
0.8342999815940857,
-0.6647999882698059,
3.8150999546051025,
1.2233999967575073,
1.0507999658584595,
3.571199893951416,
3.677999973297119,
0.48910000920295715,
3.706899881362915,
3.3060998916625977,
-1.2345999479293823,
6.0142998695373535,
2.327399969100952,
-0.8629999756813049,
5.8734002113342285,
2.6187000274658203,
0.871399998664856,
5.570499897003174,
4.872099876403809,
-1.2727999687194824
] | [
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,
8,
1,
7,
9,
1,
8,
11,
1,
8,
10,
1,
9,
12,
1,
9,
13,
1
] | -220.9152 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
-2.1826000213623047,
-0.43810001015663147,
-1.708799958229065,
-2.0078001022338867,
-0.42669999599456787,
-2.453000068664551,
-0.8500000238418579,
-1.4175000190734863,
-2.6008999347686768,
-0.18979999423027039,
0.9208999872207642,
-3.0494000911712646,
-0.6618000268936157,
-1.8378000259399414,
-0.7814000248908997,
-3.6561999320983887,
0.04520000144839287,
2.7095000743865967,
-1.8170000314712524,
1.4270000457763672,
2.2153000831604004,
-0.8077999949455261,
-0.08730000257492065,
2.7367000579833984,
-0.04170000180602074,
-2.3057000637054443,
-0.9100000262260437,
-1.4637999534606934,
1.4484000205993652,
-2.5123000144958496,
0.14910000562667847,
1.5484000444412231,
-2.974299907684326,
-1.563099980354309,
0.8503999710083008,
-4.107900142669678,
-0.36959999799728394,
-2.254300117492676,
-1.7554999589920044,
-3.9437999725341797,
-0.953000009059906,
-0.6021999716758728,
-4.284999847412109,
-2.5724000930786133,
-0.00039999998989515007,
-3.889699935913086
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
-0.4108999967575073,
0.8877000212669373,
0.5077999830245972,
1.9393999576568604,
0.8858000040054321,
-0.49869999289512634
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
0.49079999327659607,
3.030100107192993,
6.625800132751465,
0.8388000130653381,
1.710800051689148,
8.096400260925293,
1.2519999742507935,
1.8360999822616577,
8.639200210571289,
1.7062000036239624,
0.4779999852180481,
10.100099563598633,
2.1407999992370605,
0.597100019454956,
5.086400032043457,
-0.6787999868392944,
4.669099807739258,
5.052599906921387,
-2.1675000190734863,
4.991000175476074,
-0.4000999927520752,
0.8840000033378601,
0.5099999904632568,
-0.4007999897003174,
-0.8827999830245972,
0.5109000205993652,
-0.39820000529289246,
-0.00019999999494757503,
-1.020300030708313,
1.9027999639511108,
0.885699987411499,
-0.5489000082015991,
1.9056999683380127,
-0.8823000192642212,
-0.5511999726295471,
1.6658999919891357,
0.8565000295639038,
2.006200075149536,
1.7383999824523926,
-0.9010999798774719,
1.9803999662399292,
3.966399908065796,
0.9975000023841858,
0.9467999935150146,
4.048600196838379,
-0.8052999973297119,
0.9246000051498413,
5.413300037384033,
-1.3479000329971313,
2.5476999282836914,
5.986000061035156,
1.6825000047683716,
1.3941999673843384,
6.497200012207031,
-0.009200000204145908,
1.0188000202178955,
8.190299987792969,
2.0606000423431396,
2.5869998931884766,
8.691399574279785,
0.4104999899864197,
2.237299919128418,
8.02970027923584,
2.5427000522613525,
0.0851999968290329,
8.549099922180176,
0.888700008392334,
-0.2621999979019165,
10.212599754333496,
2.9756999015808105,
1.2984999418258667,
10.734100341796875,
1.32260000705719,
0.9567999839782715,
10.498499870300293,
2.466599941253662,
-0.36970001459121704,
5.9380998611450195,
-0.18219999969005585,
5.179800033569336,
4.177499771118164,
-0.16979999840259552,
5.053400039672852,
5.954800128936768,
-2.679800033569336,
4.63700008392334,
4.186100006103516,
-2.6582000255584717,
4.531499862670898,
4.985499858856201,
-2.3348000049591064,
6.07289981842041
] | [
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,
9,
1,
9,
10,
1,
9,
27,
1,
9,
26,
1,
10,
29,
1,
10,
28,
1,
10,
11,
1,
11,
32,
1,
11,
31,
1,
11,
30,
1,
12,
13,
1,
12,
34,
1,
12,
33,
1,
13,
36,
1,
13,
35,
1,
13,
37,
1
] | -552.7064 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | 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,
2.3050999641418457,
1.4955999851226807,
1.5896999835968018,
1.2170000076293945,
3.3506999015808105,
-0.4147000014781952,
0.8532999753952026,
0.554099977016449,
-0.3887999951839447,
0.07670000195503235,
-1.0255999565124512,
-0.4253000020980835,
-0.9158999919891357,
0.4293000102043152,
1.896299958229065,
0.8910999894142151,
-0.5648999810218811,
1.9005999565124512,
-0.8809000253677368,
-0.5709999799728394
] | [
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 | null | null | null | null | null | null | null | null | null | 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,
1.9283000230789185,
-0.8608999848365784,
-0.5407000184059143,
1.9111000299453735,
0.9050999879837036,
-0.475600004196167
] | [
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 | null | null | null | null | null | null | null | null | null | 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 | null | null | null | null | null | null | null | null | null | null | 0.677808 | kJ/mol |
End of preview. Expand
in Dataset Viewer.
PM7 Dataset
Dataset Summary
PM7 is a modern semi-empirical method with broad applications in chemical space including organic molecules, organometallics and solid-state crystalline compounds. The parameterization process involved adopting a diverse set of experimental and high-level ab initio reference data. The current dataset, curated by the Molecular Sciences Software Institute, attempts to provide a ready-to-use version of the PM7 dataset for the computational molecular science and machine learning community.
Dataset Structure
Data Instances
An example of a data instance is as follows:
{'title': 'MOPAC_54/PM7_reference',
'name': '1,1,1-Trifluoroethane',
'mopac-id': 54,
'net-charge': 0,
'spin-multiplicity': 1,
'openbabel-canonical-smiles': 'CC(F)(F)F',
'openbabel-version': '3.1.0',
'rdkit-canonical-smiles': 'CC(F)(F)F',
'rdkit-version': '2024.03.5',
'oechem-canonical-smiles': 'CC(F)(F)F',
'oechem-version': '20240905',
'mopac-keywords': ['SYMMETRY', 'PM7'],
'description': '1,1,1-Trifluoroethane\nI=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69',
'atomic-indices': [1, 2, 3, 4, 5, 6, 7, 8],
'atomic-numbers': [6, 6, 9, 9, 9, 1, 1, 1],
'atomic-symbols': ['C', 'C', 'F', 'F', 'F', 'H', 'H', 'H'],
'coordinates': [0.0,
0.0,
0.0,
...,
-0.41029998660087585,
-0.8860999941825867,
0.5116000175476074],
'bonds': [1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1],
'enthalpy-of-formation': -748.5176,
'enthalpy-of-formation-error': None,
'enthalpy-of-formation-reference': None,
'enthalpy-of-formation-units': 'kJ/mol',
'ionization-energy': 13.8,
'ionization-energy-error': None,
'ionization-energy-reference': None,
'ionization-energy-units': 'eV',
'entropy': 279.9096,
'entropy-units': 'J/mol/K',
'constant-pressure-heat-capacity': 78.19896000000001,
'constant-pressure-heat-capacity-units': 'J/mol/K',
'diople-moment': 2.32,
'dipole-moment-reference': 'MCC1963',
'dipole-moment-units': 'D',
'mopac-reference-energy': -731.158184,
'mopac-reference-energy-units': 'kJ/mol'}
Data Fields
| Field | Description |
|---|---|
| title | Title line in the MOPAC input/SDF file |
| name | Name of the molecule |
| mopac-id | MOPAC ID of the molecule |
| net-charge | Net charge of the molecule |
| spin-multiplicity | Spin multiplicity of the molecule |
| openbabel-canonical-smiles | Canonical SMILES string generated by OpenBabel |
| openbabel-version | Version of OpenBabel used to generate the canonical SMILES |
| rdkit-canonical-smiles | Canonical SMILES string generated by RDKit |
| rdkit-version | Version of RDKit used to generate the canonical SMILES |
| oechem-canonical-smiles | Canonical SMILES string generated by OpenEye OEChem |
| oechem-version | Version of OpenEye OEChem used to generate the canonical SMILES |
| mopac-keywords | Keywords used in the MOPAC input file |
| description | Description of the molecule |
| atomic-indices | Atomic indices of the atoms in the molecule |
| atomic-numbers | Atomic numbers of the atoms in the molecule |
| atomic-symbols | Atomic symbols of the atoms in the molecule |
| coordinates | Atomic coordinates of the atoms in the molecule |
| bonds | Bond information of the molecule |
| enthalpy-of-formation | Enthalpy of formation of the molecule |
| enthalpy-of-formation-error | Error in the enthalpy of formation |
| enthalpy-of-formation-reference | Reference for the enthalpy of formation |
| enthalpy-of-formation-units | Units of the enthalpy of formation |
| ionization-energy | Ionization energy of the molecule |
| ionization-energy-error | Error in the ionization energy |
| ionization-energy-reference | Reference for the ionization energy |
| ionization-energy-units | Units of the ionization energy |
| entropy | Entropy of the molecule |
| entropy-units | Units of the entropy |
| constant-pressure-heat-capacity | Constant pressure heat capacity of the molecule |
| constant-pressure-heat-capacity-units | Units of the constant pressure heat capacity |
| diople-moment | Dipole moment of the molecule |
| dipole-moment-reference | Reference for the dipole moment |
| dipole-moment-units | Units of the dipole moment |
| mopac-reference-energy | Reference energy of the molecule |
| mopac-reference-energy-units | Units of the reference energy |
Data Splits and Configurations
The dataset has only one train split. Currently, the PM7 dataset has one
configuration/subset:
pm7(default)
How to Use the Dataset
Prerequisites
We recommend isolating your work in a virtualenv or conda environment.
You can create a new conda environment, pm7,
conda create -n pm7 python=3.12
and activate it using the following command
conda activate pm7
Once the conda environment is activated, you can install the dependencies in it as shown below
pip install datasets huggingface_hub
Accessing the Data
Once the required packages are installed, you can run the following code to access the data
# import the modules
from datasets import load_dataset
# load the dataset with streaming
hub_ds = load_dataset(path="molssiai-hub/pm7",
name="pm7",
split="train",
cache_dir="./tmp")
# fetch a random batch of 32 samples from the dataset
ds = hub_ds.shuffle(seed=1234).select(range(32))
The argument name by default is set to pm7. The split must be set to
train as it is the only split in our dataset. The cache_dir allows us to
store the Hugging Face datasets' and models' artifacts in a non-default
directory (by default, it is set to ~/.cache/huggingface). The shuffle
method shuffles the dataset with a seed of 1234, and the select method selects
the first 32 samples from the shuffled dataset.
Dataset Creation
Curation Rationale
The present version of PM7 dataset has been extracted from the
pm7.sdf.gz
file, transformed into a dictionary and stored in the .json format. The SDF
file was generated using Simulation Environment for Atomistic and Molecular
Modeling (SEAMM) software. The SEAMM flowchart
for processing the PM7 dataset from the MOPAC input files can be found on
Zenodo.
Source Data
The PM7 dataset (and the corresponding SDF file) was generated using the MOPAC input files hosted in MOPAC GitHub repository.
Initial Data Collection and Normalization
Other than the changes detailed in Sec. Curation Rationale, no data modification has been performed on the PM7 dataset.
Personal and Sensitive Information
The PM7 dataset does not involve any personal or sensitive information.
Considerations for Using the Data
Social Impact of Dataset
The PM7 dataset paves the way for applications in (in)organic chemistry, solid-state physics and materials science, among others.
Additional Information
Dataset Curators
- James J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO, 80921, USA
- Paul Saxe, The Molecular Sciences Software Institute (MolSSI), Blacksburg, VA, 24060, USA
- Mohammad Mostafanejad, The Molecular Sciences Software Institute (MolSSI), Blacksburg, VA, 24060, USA
Licensing Information
Creative Commons Attribution 4.0 International License
Citation Information
@article{Stewart:2013:1,
author = {Stewart, James J. P.},
doi = {10.1007/S00894-012-1667-X},
journal = {Journal of Molecular Modeling},
pages = {1-32},
publisher = {Springer},
title = {Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters},
volume = {19},
url = {https://link.springer.com/article/10.1007/s00894-012-1667-x},
year = {2013}
}
Contributions
- James J. P. Stewart, Stewart Computational Chemistry
- Paul Saxe, The Molecular Sciences Software Institute (MolSSI)
- Mohammad Mostafanejad, The Molecular Sciences Software Institute (MolSSI)
- Downloads last month
- 17
Homepage:
openmopac.net
Repository:
github.com
Paper:
doi.org
Point of Contact:
James J. P. Stewart
Point of Contact:
Paul Saxe
Point of Contact:
Mohammad Mostafanejad
Point of Contact:
MolSSI-AI Hub
Size of downloaded dataset files:
2.18 MB
Size of the auto-converted Parquet files:
2.18 MB
Number of rows:
4,617