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MOPAC_3403/PM7_reference
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p-Dicyanobenzene
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kJ/mol
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MOPAC_3404/PM7_reference
|
p-Dinitrobenzene
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20240905
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HTYT1989
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 72.416672 |
kJ/mol
|
MOPAC_3405/PM7_reference
|
p-Fluorobenzoic acid
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3.1.0
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2024.03.5
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20240905
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[
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p-Fluorobenzoic acid
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2.655600070953369,
-2.1326000690460205,
-0.010700000450015068,
4.2621002197265625,
-0.022700000554323196,
0.07150000333786011,
4.970799922943115,
-0.9929999709129333,
0.15389999747276306,
4.802000045776367,
1.221500039100647,
-0.014600000344216824,
5.792300224304199,
1.2192000150680542,
-0.0015999999595806003
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[
1,
7,
1,
1,
4,
2,
1,
3,
1,
2,
6,
2,
2,
5,
1,
2,
12,
1,
3,
8,
1,
3,
5,
2,
4,
9,
1,
4,
6,
1,
5,
10,
1,
6,
11,
1,
12,
14,
1,
12,
13,
2,
14,
15,
1
] | -495.3856 | null |
C&P1970
|
kJ/mol
| 9.9 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -469.105896 |
kJ/mol
|
MOPAC_3406/PM7_reference
|
p-Hydroxybiphenyl
| 3,406 | 0 | 1 |
Oc1ccc(cc1)c1ccccc1
|
3.1.0
|
Oc1ccc(-c2ccccc2)cc1
|
2024.03.5
|
C1=CC=C(C=C1)C2=CC=C(C=C2)O
|
20240905
|
[
"PM7"
] |
p-Hydroxybiphenyl
H=0.0 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
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[
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6,
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6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"C",
"C",
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"C",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
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3.2809998989105225,
4.366300106048584,
1.8794000148773193,
5.450500011444092,
4.071400165557861,
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7.816299915313721
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[
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2,
2,
1,
6,
1,
2,
15,
1,
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3,
1,
3,
16,
1,
3,
4,
2,
4,
5,
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7,
1,
5,
6,
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1,
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1,
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2,
7,
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9,
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20,
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11,
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10,
13,
1,
11,
12,
1,
11,
22,
1,
12,
21,
1,
13,
23,
1
] | 0 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 2.192416 |
kJ/mol
|
MOPAC_3407/PM7_reference
|
p-Iodotoluene
| 3,407 | 0 | 1 |
Cc1ccc(cc1)I
|
3.1.0
|
Cc1ccc(I)cc1
|
2024.03.5
|
CC1=CC=C(C=C1)I
|
20240905
|
[
"PM7"
] |
p-Iodotoluene
H=29.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
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[
6,
6,
6,
6,
6,
6,
53,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
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"C",
"C",
"C",
"I",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
0,
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0,
0,
2.0697999000549316,
0,
1.2174999713897705,
1.3615000247955322,
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0.8780999779701233,
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3.3359999656677246,
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3.1728999614715576,
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3.6122000217437744,
3.1586999893188477,
0.0005000000237487257,
1.2254999876022339,
1.9644999504089355,
0.00019999999494757503,
-0.9276000261306763
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[
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2,
2,
1,
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1,
2,
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1,
2,
3,
1,
3,
14,
1,
3,
4,
2,
4,
5,
1,
4,
10,
1,
5,
6,
2,
5,
11,
1,
6,
12,
1,
8,
10,
1,
9,
10,
1,
10,
13,
1
] | 121.7544 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 121.009648 |
kJ/mol
|
MOPAC_3408/PM7_reference
|
p-Methylbenzoic acid
| 3,408 | 0 | 1 |
OC(=O)c1ccc(cc1)C
|
3.1.0
|
Cc1ccc(C(=O)O)cc1
|
2024.03.5
|
CC1=CC=C(C=C1)C(=O)O
|
20240905
|
[
"PM7"
] |
p-Methylbenzoic acid
H=-78.97 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18
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[
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6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"C",
"O",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
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[
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0,
0,
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0,
0,
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0,
1.205899953842163,
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3.7850000858306885,
1.4815000295639038,
-0.006500000134110451,
4.583899974822998,
2.780900001525879,
0.8892999887466431,
3.79010009765625
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[
1,
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1,
1,
2,
2,
1,
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1,
2,
11,
1,
2,
3,
1,
3,
12,
1,
3,
4,
2,
4,
5,
1,
4,
10,
1,
5,
6,
2,
5,
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1,
6,
14,
1,
7,
9,
2,
7,
8,
1,
8,
15,
1,
10,
16,
1,
10,
18,
1,
10,
17,
1
] | -330.41048 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -319.896088 |
kJ/mol
|
MOPAC_3409/PM7_reference
|
p-Nitroaniline
| 3,409 | 0 | 1 |
Nc1ccc(cc1)N(=O)=O
|
3.1.0
|
Nc1ccc([N+2](=O)=O)cc1
|
2024.03.5
|
C1=CC(=CC=C1N)N(=O)=O
|
20240905
|
[
"PM7"
] |
p-Nitroaniline
H=13.2 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"C",
"C",
"C",
"N",
"N",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
0,
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0,
0,
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0,
1.2007999420166016,
1.3868999481201172,
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2.4096999168395996,
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2.4182000160217285,
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0,
1.2246999740600586,
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0.0010000000474974513,
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3.658600091934204,
1.4631999731063843,
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3.327199935913086,
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3.627700090408325,
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1.2181999683380127,
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1.2229000329971313,
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3.3759000301361084,
-1.679900050163269,
0.0012000000569969416,
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[
1,
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1,
1,
2,
2,
1,
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1,
2,
11,
1,
2,
3,
1,
3,
12,
1,
3,
4,
2,
4,
5,
1,
4,
8,
1,
5,
6,
2,
5,
15,
1,
6,
14,
1,
7,
13,
1,
7,
16,
1,
8,
10,
2,
8,
9,
2
] | 55.2288 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 54.178616 |
kJ/mol
|
MOPAC_3410/PM7_reference
|
p-Nitrobenzoic acid
| 3,410 | 0 | 1 |
OC(=O)c1ccc(cc1)N(=O)=O
|
3.1.0
|
O=C(O)c1ccc([N+2](=O)=O)cc1
|
2024.03.5
|
C1=CC(=CC=C1C(=O)O)N(=O)=O
|
20240905
|
[
"PM7"
] |
p-Nitrobenzoic acid
H=-68.7 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
6,
6,
6,
6,
6,
6,
7,
8,
8,
6,
8,
8,
1,
1,
1,
1,
1
] |
[
"C",
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"C",
"C",
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"N",
"O",
"O",
"C",
"O",
"O",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
0,
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0,
0,
2.0701000690460205,
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1.2188999652862549,
1.3410999774932861,
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2.4089999198913574,
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0,
2.3994998931884766,
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1.1862000226974487,
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0,
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3.5866000652313232,
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3.164599895477295,
0,
1.2417000532150269,
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0.00009999999747378752,
3.3454999923706055,
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1.1598000526428223,
3.8480000495910645,
0.0006000000284984708,
4.454800128936768
] |
[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
13,
1,
2,
3,
1,
3,
14,
1,
3,
4,
2,
4,
5,
1,
4,
10,
1,
5,
6,
2,
5,
15,
1,
6,
16,
1,
7,
9,
2,
7,
8,
2,
10,
12,
1,
10,
11,
2,
12,
17,
1
] | -287.4408 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -287.055872 |
kJ/mol
|
MOPAC_3411/PM7_reference
|
p-Nitrophenol
| 3,411 | 0 | 1 |
Oc1ccc(cc1)N(=O)=O
|
3.1.0
|
O=[N+2](=O)c1ccc(O)cc1
|
2024.03.5
|
C1=CC(=CC=C1N(=O)=O)O
|
20240905
|
[
"PM7"
] |
p-Nitrophenol
H=-27.41 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
6,
6,
6,
6,
6,
6,
8,
7,
8,
8,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"N",
"O",
"O",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.399999976158142,
0,
0,
2.0622000694274902,
0,
1.2206000089645386,
1.3198000192642212,
0.0003000000142492354,
2.4075000286102295,
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0.0003000000142492354,
2.394200086593628,
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1.1841000318527222,
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2.01419997215271,
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3.677999973297119,
1.3483999967575073,
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4.701600074768066,
3.235599994659424,
0.0020000000949949026,
3.668800115585327,
1.9585000276565552,
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3.1584999561309814,
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1.259600043296814,
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-1.9537999629974365,
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-0.00009999999747378752,
1.1304999589920044,
-0.6383000016212463,
0.0007999999797903001,
3.3413000106811523
] |
[
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,
8,
1,
5,
6,
2,
5,
15,
1,
6,
14,
1,
7,
13,
1,
8,
10,
2,
8,
9,
2
] | -114.68344 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -117.578768 |
kJ/mol
|
MOPAC_3412/PM7_reference
|
p-Nitrotoluene
| 3,412 | 0 | 1 |
Cc1ccc(cc1)N(=O)=O
|
3.1.0
|
Cc1ccc([N+2](=O)=O)cc1
|
2024.03.5
|
CC1=CC=C(C=C1)N(=O)=O
|
20240905
|
[
"PM7"
] |
p-Nitrotoluene
H=7.38 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
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1
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 31.572464 |
kJ/mol
|
MOPAC_3413/PM7_reference
|
p-Quaterphenyl
| 3,413 | 0 | 1 |
c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1
|
3.1.0
|
c1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1
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2024.03.5
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20240905
|
[
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p-Quaterphenyl
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 378.032768 |
kJ/mol
|
MOPAC_3414/PM7_reference
|
p-Salicylic acid
| 3,414 | 0 | 1 |
Oc1ccc(cc1)C(=O)O
|
3.1.0
|
O=C(O)c1ccc(O)cc1
|
2024.03.5
|
C1=CC(=CC=C1C(=O)O)O
|
20240905
|
[
"PM7"
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p-Salicylic acid
H=-117.7 HR=NIST
|
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -470.40712 |
kJ/mol
|
MOPAC_3415/PM7_reference
|
p-sec-Butylphenol
| 3,415 | 0 | 1 |
CCC(c1ccc(cc1)O)C
|
3.1.0
|
CCC(C)c1ccc(O)cc1
|
2024.03.5
|
CCC(C)C1=CC=C(C=C1)O
|
20240905
|
[
"PM7"
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p-sec-Butylphenol
H=-45.58 HR=NIST
|
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -192.90332 |
kJ/mol
|
MOPAC_3416/PM7_reference
|
p-Terphenyl
| 3,416 | 0 | 1 |
c1ccc(cc1)c1ccc(cc1)c1ccccc1
|
3.1.0
|
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
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2024.03.5
|
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
|
20240905
|
[
"PM7"
] |
p-Terphenyl
H=66.6 HR=NIST
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30,
1,
17,
18,
2,
17,
31,
1,
18,
32,
1
] | 278.6544 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 284.499448 |
kJ/mol
|
MOPAC_3417/PM7_reference
|
p-tert-Butyl benzoic acid
| 3,417 | 0 | 1 |
OC(=O)c1ccc(cc1)C(C)(C)C
|
3.1.0
|
CC(C)(C)c1ccc(C(=O)O)cc1
|
2024.03.5
|
CC(C)(C)C1=CC=C(C=C1)C(=O)O
|
20240905
|
[
"PM7"
] |
p-tert-Butyl benzoic acid
H=-95.24 HR=NIST
|
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[
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17,
26,
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -381.191688 |
kJ/mol
|
MOPAC_3418/PM7_reference
|
p-tert-Butyl phenol
| 3,418 | 0 | 1 |
CC(c1ccc(cc1)O)(C)C
|
3.1.0
|
CC(C)(C)c1ccc(O)cc1
|
2024.03.5
|
CC(C)(C)C1=CC=C(C=C1)O
|
20240905
|
[
"PM7"
] |
p-tert-Butyl phenol
H=-44.5 HR=NIST
|
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23,
1,
10,
22,
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10,
24,
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11,
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1
] | -186.188 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -191.765272 |
kJ/mol
|
MOPAC_3419/PM7_reference
|
p-Toluidine
| 3,419 | 0 | 1 |
Cc1ccc(cc1)N
|
3.1.0
|
Cc1ccc(N)cc1
|
2024.03.5
|
CC1=CC=C(C=C1)N
|
20240905
|
[
"PM7"
] |
p-Toluidine
H=9.99 HR=NIST S=82.93 CP=30.16
|
[
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17
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[
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14,
1,
8,
15,
1,
8,
17,
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1
] | 41.79816 | null |
NIST
|
kJ/mol
| null | null | null | null | 346.97912 |
J/mol/K
| 126.18944 |
J/mol/K
| null | null | null | 51.54688 |
kJ/mol
|
MOPAC_3420/PM7_reference
|
p-Tolyl methyl sulfone
| 3,420 | 0 | 1 |
Cc1ccc(cc1)S(=O)(=O)C
|
3.1.0
|
Cc1ccc([S+4](C)(=O)=O)cc1
|
2024.03.5
|
CC1=CC=C(C=C1)S(=O)(=O)C
|
20240905
|
[
"PM7"
] |
p-Tolyl methyl sulfone
H=-65.27 HR=NIST
|
[
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9,
10,
11,
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13,
14,
15,
16,
17,
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20,
21
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[
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1
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[
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16,
21,
1,
16,
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1
] | -273.08968 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -291.072512 |
kJ/mol
|
MOPAC_3421/PM7_reference
|
p-Xylene
| 3,421 | 0 | 1 |
Cc1ccc(cc1)C
|
3.1.0
|
Cc1ccc(C)cc1
|
2024.03.5
|
CC1=CC=C(C)C=C1
|
20240905
|
[
"PM7"
] |
p-Xylene
H=4.31,0.24 HR=C&P1970
|
[
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5,
6,
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10,
11,
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13,
14,
15,
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17,
18
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[
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[
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-0.9846000075340271,
-0.024000000208616257,
4.682000160217285,
0.5694000124931335,
-0.8637999892234802,
-1.8890999555587769,
0.5321000218391418,
-0.8876000046730042,
-1.9271999597549438,
-0.9965999722480774,
-0.002199999988079071,
-1.8911000490188599,
0.5317999720573425,
0.8838000297546387
] |
[
1,
7,
1,
1,
4,
2,
1,
3,
1,
2,
6,
2,
2,
5,
1,
2,
12,
1,
3,
8,
1,
3,
5,
2,
4,
9,
1,
4,
6,
1,
5,
10,
1,
6,
11,
1,
7,
16,
1,
7,
17,
1,
7,
18,
1,
12,
15,
1,
12,
14,
1,
12,
13,
1
] | 18.03304 |
1.00416
|
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 15.484984 |
kJ/mol
|
MOPAC_3422/PM7_reference
|
P2H4
| 3,422 | 0 | 1 |
PP
|
3.1.0
|
PP
|
2024.03.5
|
PP
|
20240905
|
[
"PM7",
"pulay"
] |
P2H4
H=5.0 D=0.92 HR=WEPS1982 DR=DCO1974
|
[
1,
2,
3,
4,
5,
6
] |
[
15,
15,
1,
1,
1,
1
] |
[
"P",
"P",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.2197000980377197,
0,
0,
2.4760000705718994,
0,
1.5033999681472778,
-0.25600001215934753,
1.4704999923706055,
0.31299999356269836,
-0.2558000087738037,
0.0071000000461936,
-1.5033999681472778,
2.475800037384033,
-1.4718999862670898,
-0.3061999976634979
] |
[
1,
5,
1,
1,
2,
1,
1,
4,
1,
2,
6,
1,
2,
3,
1
] | 20.92 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.92 |
DCO1974
|
D
| -17.296656 |
kJ/mol
|
MOPAC_3423/PM7_reference
|
Palladium EDTA
| 3,423 | -2 | 3 |
[O]C(=O)C[N]12CC[N]34[Pd-2]2(OC(=O)C1)(OC(=O)C4)OC(=O)C3
|
3.1.0
|
O=C([O-])C[N+]12CC[N+]34CC(=O)O[Pd]13(OC(=O)C2)OC(=O)C4
|
2024.03.5
|
C1C[N]23CC(=O)O[Pd]24([N]1(CC(=O)[O])CC(=O)O4)OC(=O)C3
|
20240905
|
[
"CHARGE=-2",
"PULAY",
"UHF",
"TRIPLET",
"PM7"
] |
Palladium EDTA
H=-322.7 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,
31,
32,
33
] |
[
46,
7,
7,
8,
8,
8,
6,
6,
6,
6,
8,
6,
8,
1,
1,
6,
8,
6,
8,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Pd",
"N",
"N",
"O",
"O",
"O",
"C",
"C",
"C",
"C",
"O",
"C",
"O",
"H",
"H",
"C",
"O",
"C",
"O",
"H",
"H",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.2337000370025635,
0,
0,
-0.040699999779462814,
0,
-2.237499952316284,
5.083799839019775,
-1.8825000524520874,
1.3630000352859497,
-0.48579999804496765,
-1.90339994430542,
-0.7440999746322632,
0.5910999774932861,
1.7056000232696533,
0.9358999729156494,
-0.9305999875068665,
1.1610000133514404,
-2.14739990234375,
1.3947999477386475,
0.3327000141143799,
-2.3980000019073486,
2.245500087738037,
-0.5170999765396118,
-1.405400037765503,
-2.2934999465942383,
0.6970999836921692,
-1.5046000480651855,
-3.332900047302246,
1.0328999757766724,
-2.0596001148223877,
-0.635699987411499,
-2.309999942779541,
-1.9305000305175781,
-0.8335999846458435,
-3.4484000205993652,
-2.3213000297546387,
1.7474000453948975,
0.14380000531673431,
-3.4307000637054443,
3.286400079727173,
-0.6108999848365784,
-1.7896000146865845,
4.499300003051758,
-1.1062999963760376,
0.6000000238418579,
4.962399959564209,
-0.4399000108242035,
-0.3353999853134155,
1.6923999786376953,
2.296999931335449,
0.6481000185012817,
1.8950999975204468,
3.4946000576019287,
0.7573999762535095,
1.5479999780654907,
1.4115999937057495,
-2.1789000034332275,
1.7948999404907227,
-1.541599988937378,
-1.3421000242233276,
2.8041999340057373,
1.3634999990463257,
0.12700000405311584,
-0.5241000056266785,
-1.1562000513076782,
-2.9946999549865723,
2.9591000080108643,
-0.9510999917984009,
0.8806999921798706,
-2.135200023651123,
0.027400000020861626,
-0.4514999985694885,
3.666100025177002,
1.4004000425338745,
0.8295000195503235,
3.2167000770568848,
1.75,
-0.8234999775886536,
0.1460999995470047,
-1.473099946975708,
-3.808199882507324,
-1.5312999486923218,
-0.9908999800682068,
-3.422499895095825,
2.8241000175476074,
-0.6255999803543091,
1.9290000200271606,
2.4753000736236572,
-1.945199966430664,
0.7953000068664551,
-0.4830000102519989,
1.8388999700546265,
-1.3517999649047852,
-1.0915000438690186,
1.704300045967102,
-3.0841000080108643
] |
[
1,
3,
1,
1,
5,
1,
1,
25,
1,
1,
2,
1,
1,
6,
1,
2,
9,
1,
2,
22,
1,
2,
24,
1,
3,
23,
1,
3,
8,
1,
3,
7,
1,
4,
16,
1,
5,
12,
1,
6,
18,
1,
7,
33,
1,
7,
10,
1,
7,
32,
1,
8,
14,
1,
8,
20,
1,
8,
9,
1,
9,
15,
1,
9,
21,
1,
10,
11,
2,
10,
25,
1,
12,
23,
1,
12,
13,
2,
16,
17,
2,
16,
24,
1,
18,
22,
1,
18,
19,
2,
22,
27,
1,
22,
26,
1,
23,
28,
1,
23,
29,
1,
24,
31,
1,
24,
30,
1
] | -1,350.1768 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,432.0786 |
kJ/mol
|
MOPAC_3424/PM7_reference
|
Palladium(II) dibromide
| 3,424 | 0 | 1 |
Br[Pd]Br
|
3.1.0
|
Br[Pd]Br
|
2024.03.5
|
Br[Pd]Br
|
20240905
|
[
"PM7"
] |
Palladium(II) dibromide
H=5.56 HR=PW91D D=3.03 DR=PW91D I=6.40 IR=PW91D
|
[
1,
2,
3
] |
[
46,
35,
35
] |
[
"Pd",
"Br",
"Br"
] |
[
0,
0,
0,
2.2492001056671143,
0,
0,
-2.248699903488159,
0,
-0.0008999999845400453
] |
[
1,
3,
1,
1,
2,
1
] | 23.26304 | null |
PW91D
|
kJ/mol
| 6.4 | null |
PW91D
|
eV
| null | null | null | null | 3.03 |
PW91D
|
D
| 87.943496 |
kJ/mol
|
MOPAC_3425/PM7_reference
|
Palladium(II) dichloride
| 3,425 | 0 | 1 |
Cl[Pd]Cl
|
3.1.0
|
Cl[Pd]Cl
|
2024.03.5
|
Cl[Pd]Cl
|
20240905
|
[
"PM7"
] |
Palladium(II) dichloride
H=0.6 HR=PW91D D=3.66 DR=PW91D I=6.79 IR=PW91D
|
[
1,
2,
3
] |
[
46,
17,
17
] |
[
"Pd",
"Cl",
"Cl"
] |
[
0,
0,
0,
1.926200032234192,
0,
0,
-1.926300048828125,
0,
-0.003100000089034438
] |
[
1,
3,
1,
1,
2,
1
] | 2.5104 | null |
PW91D
|
kJ/mol
| 6.79 | null |
PW91D
|
eV
| null | null | null | null | 3.66 |
PW91D
|
D
| 5.217448 |
kJ/mol
|
MOPAC_3426/PM7_reference
|
Palladium(II) difluoride
| 3,426 | 0 | 1 |
F[Pd]F
|
3.1.0
|
F[Pd]F
|
2024.03.5
|
F[Pd]F
|
20240905
|
[
"SYMMETRY",
"PULAY",
"SHIFT=80",
"PM7"
] |
Palladium(II) difluoride
H=-38.5 HR=PW91D
|
[
1,
2,
3
] |
[
46,
9,
9
] |
[
"Pd",
"F",
"F"
] |
[
0,
0,
0,
1.7547999620437622,
0,
0,
-1.7547999620437622,
0,
-0.003000000026077032
] |
[
1,
3,
1,
1,
2,
1
] | -161.084 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -139.067792 |
kJ/mol
|
MOPAC_3427/PM7_reference
|
Palladium(II) diiodide
| 3,427 | 0 | 1 |
I[Pd]I
|
3.1.0
|
I[Pd]I
|
2024.03.5
|
[Pd](I)I
|
20240905
|
[
"PULAY",
"SHIFT=80",
"PM7"
] |
Palladium(II) diiodide
H=16.3 HR=PW91D D=2.38 DR=PW91D I=5.98 IR=PW91D
|
[
1,
2,
3
] |
[
46,
53,
53
] |
[
"Pd",
"I",
"I"
] |
[
0,
0,
0,
2.5078999996185303,
0,
0,
-2.506999969482422,
0,
-0.008700000122189522
] |
[
1,
3,
1,
1,
2,
1
] | 68.1992 | null |
PW91D
|
kJ/mol
| 5.98 | null |
PW91D
|
eV
| null | null | null | null | 2.38 |
PW91D
|
D
| 86.684112 |
kJ/mol
|
MOPAC_3428/PM7_reference
|
Palladium(II) tetrabromide
| 3,428 | -2 | 1 |
Br[Pd-2](Br)(Br)Br
|
3.1.0
|
Br[Pd](Br)(Br)Br
|
2024.03.5
|
Br[Pd](Br)(Br)Br
|
20240905
|
[
"CHARGE=-2",
"SYMMETRY",
"PULAY",
"SHIFT=80",
"PM7"
] |
Palladium(II) tetrabromide
H=-92.27 HR=PW91D I=-2.27 IR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
46,
35,
35,
35,
35
] |
[
"Pd",
"Br",
"Br",
"Br",
"Br"
] |
[
0,
0,
0,
2.463900089263916,
0,
0,
0,
0,
-2.463900089263916,
0,
0,
2.463900089263916,
-2.463900089263916,
0,
0
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1
] | -386.05768 | null |
PW91D
|
kJ/mol
| -2.27 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -357.870072 |
kJ/mol
|
MOPAC_3429/PM7_reference
|
Palladium(II) tetrachloride
| 3,429 | -2 | 1 |
Cl[Pd-2](Cl)(Cl)Cl
|
3.1.0
|
Cl[Pd](Cl)(Cl)Cl
|
2024.03.5
|
Cl[Pd](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"CHARGE=-2",
"PM7"
] |
Palladium(II) tetrachloride
H=-106.4 HR=PW91D I=-2.63 IR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
46,
17,
17,
17,
17
] |
[
"Pd",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.226900100708008,
0,
0,
-2.4388999938964844,
0,
0,
0,
-2.4388999938964844,
0,
0,
2.4388999938964844,
0
] |
[
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
5,
1
] | -445.1776 | null |
PW91D
|
kJ/mol
| -2.63 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -351.481104 |
kJ/mol
|
MOPAC_3430/PM7_reference
|
Palladium(II) tetrafluoride
| 3,430 | -2 | 1 |
F[Pd-2](F)(F)F
|
3.1.0
|
F[Pd](F)(F)F
|
2024.03.5
|
F[Pd](F)(F)F
|
20240905
|
[
"CHARGE=-2",
"PULAY",
"SHIFT=80",
"SYMMETRY",
"PM7"
] |
Palladium(II) tetrafluoride
H=-156.68 HR=PW91D I=-4.69 IR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
46,
9,
9,
9,
9
] |
[
"Pd",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.878100037574768,
0,
0,
0,
0,
-1.878100037574768,
0,
0,
1.878100037574768,
-1.878100037574768,
0,
0
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1
] | -655.54912 | null |
PW91D
|
kJ/mol
| -4.69 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -824.674768 |
kJ/mol
|
MOPAC_3431/PM7_reference
|
Palladium(II) tetraiodide
| 3,431 | -2 | 1 |
I[Pd-2](I)(I)I
|
3.1.0
|
I[Pd](I)(I)I
|
2024.03.5
|
[Pd](I)(I)(I)I
|
20240905
|
[
"SYMMETRY",
"CHARGE=-2",
"PULAY",
"SHIFT=80",
"PM7"
] |
Palladium(II) tetraiodide
H=-68.3 HR=PW91D I=-2.04 IR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
46,
53,
53,
53,
53
] |
[
"Pd",
"I",
"I",
"I",
"I"
] |
[
0,
0,
0,
2.7883999347686768,
0,
0,
0,
0,
-2.7883999347686768,
0,
0,
2.7883999347686768,
-2.7883999347686768,
0,
0
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1
] | -285.7672 | null |
PW91D
|
kJ/mol
| -2.04 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -407.195248 |
kJ/mol
|
MOPAC_3432/PM7_reference
|
Palladium(II) tetraquo
| 3,432 | 2 | 1 |
O.O.O.O.[Pd+2]
|
3.1.0
|
O.O.O.O.[Pd]
|
2024.03.5
|
O.O.O.O.[Pd]
|
20240905
|
[
"CHARGE=2",
"PM7"
] |
Palladium(II) tetraquo
H=183.93 HR=PW91D I=16.27 IR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
46,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Pd",
"O",
"O",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.075700044631958,
0,
0,
-0.8586000204086304,
0,
-1.888700008392334,
0.8532000184059143,
0.00039999998989515007,
1.8919999599456787,
-2.076900005340576,
-0.000699999975040555,
0.007400000002235174,
0.9226999878883362,
-0.786899983882904,
2.4804999828338623,
0.885699987411499,
0.79339998960495,
2.4763998985290527,
2.6273000240325928,
-0.7946000099182129,
-0.18889999389648438,
2.6424999237060547,
0.7854999899864197,
-0.18240000307559967,
-0.9240999817848206,
0.786899983882904,
-2.4783999919891357,
-0.8938999772071838,
-0.7943000197410583,
-2.471100091934204,
-2.6415998935699463,
-0.7879999876022339,
0.1873999983072281,
-2.6314001083374023,
0.7904999852180481,
0.20200000703334808
] |
[
2,
8,
1,
2,
9,
1,
3,
10,
1,
3,
11,
1,
4,
7,
1,
4,
6,
1,
5,
12,
1,
5,
13,
1
] | 769.56312 | null |
PW91D
|
kJ/mol
| 16.27 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | 812.19808 |
kJ/mol
|
MOPAC_3433/PM7_reference
|
Palladium, atom
| 3,433 | 0 | 1 |
[Pd]
|
3.1.0
|
[Pd]
|
2024.03.5
|
[Pd]
|
20240905
|
[
"OPEN(10,6)",
"MECI",
"PM7"
] |
Palladium, atom
H=90.0 HR=JANAF86
|
[
1
] |
[
46
] |
[
"Pd"
] |
[
0,
0,
0
] |
[] | 376.56 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 362.610544 |
kJ/mol
|
MOPAC_3434/PM7_reference
|
Pb(CH3)3(CH3S)
| 3,434 | 0 | 1 |
CS[Pb](C)(C)C
|
3.1.0
|
CS[Pb](C)(C)C
|
2024.03.5
|
CS[Pb](C)(C)C
|
20240905
|
[
"PM7"
] |
Pb(CH3)3(CH3S)
H=22.4 HR=PW91D D=2.5 DR=PW91D
|
[
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11,
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18
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[
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1
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16,
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 2.5 |
PW91D
|
D
| 81.705152 |
kJ/mol
|
MOPAC_3435/PM7_reference
|
Pb(II)(Cp)2N2 (TODHOJ01)
| 3,435 | 0 | 1 |
C1=CC(C=C1)[Pb]C1C=CC=C1.CN(CCN(C)C)C
|
3.1.0
|
C1=CC([Pb]C2C=CC=C2)C=C1.CN(C)CCN(C)C
|
2024.03.5
|
CN(C)CCN(C)C.C1=CC(C=C1)[Pb]C2C=CC=C2
|
20240905
|
[
"PM7"
] |
Pb(II)(Cp)2N2 (TODHOJ01)
H=72.3 HR=PW91D
|
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44,
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45,
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 440.591936 |
kJ/mol
|
MOPAC_3436/PM7_reference
|
Pb(II)Br2O2 (BRDMSP)
| 3,436 | 0 | 1 |
C[S](O[Pb](O[S](C)C)(Br)Br)C
|
3.1.0
|
C[S+](C)O[Pb](Br)(Br)O[S+](C)C
|
2024.03.5
|
C[S](C)O[Pb](O[S](C)C)(Br)Br
|
20240905
|
[
"PM7"
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Pb(II)Br2O2 (BRDMSP)
H=-117.7 HR=PW91D
|
[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -603.805592 |
kJ/mol
|
MOPAC_3437/PM7_reference
|
Pb(II)N2S2 (XUSSUZ)
| 3,437 | 0 | 1 |
NCCS[Pb]SCCN
|
3.1.0
|
NCCS[Pb]SCCN
|
2024.03.5
|
C(CS[Pb]SCCN)N
|
20240905
|
[
"PM7"
] |
Pb(II)N2S2 (XUSSUZ)
H=-16.4 HR=PW91D
|
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18,
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 103.123048 |
kJ/mol
|
MOPAC_3438/PM7_reference
|
Pb(II)O2(+) (AMBOPB)
| 3,438 | 1 | 1 |
Nc1cccc(c1)[C]1O[Pb+]O1
|
3.1.0
|
Nc1cccc([C-]2O[Pb]O2)c1
|
2024.03.5
|
C1=CC(=CC(=C1)[C]2O[Pb]O2)N
|
20240905
|
[
"CHARGE=1",
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Pb(II)O2(+) (AMBOPB)
H=123.3 HR=PW91D
|
[
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PW91D
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MOPAC_3439/PM7_reference
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Pb(II)O2N2 (ICLMSX)
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MOPAC_3440/PM7_reference
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20240905
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PW91D
|
kJ/mol
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MOPAC_3441/PM7_reference
|
Pb(II)O4 (ABZOPB)
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20240905
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[
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kJ/mol
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MOPAC_3442/PM7_reference
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Pb(II)O6I2 (TOJPIR)
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20240905
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20240905
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Pb(II)S3 (GIGBIH)
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MOPAC_3445/PM7_reference
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Pb(II)S4 (IPTCPB)
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PW91D
|
kJ/mol
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kJ/mol
|
MOPAC_3446/PM7_reference
|
Pb(II)S4(2-) (KAJMUD)
| 3,446 | -2 | 1 |
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3.1.0
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2024.03.5
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20240905
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 336.653008 |
kJ/mol
|
MOPAC_3447/PM7_reference
|
Pb(IV)C4 (VADRAU)
| 3,447 | 0 | 1 |
C[Pb](C)(C)C
|
3.1.0
|
C[Pb](C)(C)C
|
2024.03.5
|
C[Pb](C)(C)C
|
20240905
|
[
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Pb(IV)C4 (VADRAU)
H=30.1 HR=PW91D
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[
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 109.110352 |
kJ/mol
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MOPAC_3448/PM7_reference
|
Pb(IV)Cl2.2(H2S)
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[SH2][Pb]([Cl+2])(Cl)[SH2]
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3.1.0
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[SH2+][Pb]([SH2+])(Cl)Cl
|
2024.03.5
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[SH2][Pb]([SH2])(Cl)Cl
|
20240905
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[
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Pb(IV)Cl2.2(H2S)
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PW91D
|
kJ/mol
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kJ/mol
|
MOPAC_3449/PM7_reference
|
Pb(IV)Cl5C(2-) (FEBGOI01)
| 3,449 | -2 | 1 |
Cl[Pb-2](c1ccccc1)(Cl)Cl.[Cl].[Cl]
|
3.1.0
|
Cl[Pb](Cl)(Cl)c1ccccc1.[Cl-].[Cl-]
|
2024.03.5
|
C1=CC=C(C=C1)[Pb](Cl)(Cl)Cl.[Cl].[Cl]
|
20240905
|
[
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Pb(IV)Cl5C(2-) (FEBGOI01)
H=-123.2 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -230.429616 |
kJ/mol
|
MOPAC_3450/PM7_reference
|
Pb(IV)I6(2-) (FOLLIB)
| 3,450 | -2 | 1 |
I[Pb-2](I)(I)I.[I].[I]
|
3.1.0
|
I.I.I[Pb](I)(I)I
|
2024.03.5
|
[I].[I].I[Pb](I)(I)I
|
20240905
|
[
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Pb(IV)I6(2-) (FOLLIB)
H=-67.2 HR=PW91D
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -345.636056 |
kJ/mol
|
MOPAC_3451/PM7_reference
|
Pb(IV)O6C (NESTAG)
| 3,451 | 0 | 1 |
CC(=O)O[Pb](c1ccccc1)(OC(=O)C)OC(=O)C
|
3.1.0
|
CC(=O)O[Pb](OC(C)=O)(OC(C)=O)c1ccccc1
|
2024.03.5
|
CC(=O)O[Pb](C1=CC=CC=C1)(OC(=O)C)OC(=O)C
|
20240905
|
[
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Pb(IV)O6C (NESTAG)
H=-225.8 HR=PW91D
|
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -939.39168 |
kJ/mol
|
MOPAC_3452/PM7_reference
|
PCl2(C2H5)
| 3,452 | 0 | 1 |
CCP(Cl)Cl
|
3.1.0
|
CCP(Cl)Cl
|
2024.03.5
|
CCP(Cl)Cl
|
20240905
|
[
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PCl2(C2H5)
H=-66.0 HR=WHSMC03
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[
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[
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9,
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WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -226.910872 |
kJ/mol
|
MOPAC_3453/PM7_reference
|
Pd(CO)4
| 3,453 | 0 | 1 |
[O][C][Pd]([C][O])([C][O])[C][O]
|
3.1.0
|
[O-][C-2][Pd]([C-2][O-])([C-2][O-])[C-2][O-]
|
2024.03.5
|
[C]([O])[Pd]([C][O])([C][O])[C][O]
|
20240905
|
[
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Pd(CO)4
H=-87.1 HR=PW91D I=6.47 IR=PW91D
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[
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[
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6,
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9,
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PW91D
|
kJ/mol
| 6.47 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -529.660928 |
kJ/mol
|
MOPAC_3454/PM7_reference
|
Pd(II)(Me2O)(OMe)(H2O)(Me2CO)
| 3,454 | 1 | 1 |
CO[Pd+]O[C](C)C.COC.O
|
3.1.0
|
COC.CO[Pd]O[C-](C)C.O
|
2024.03.5
|
C[C](C)O[Pd]OC.COC.O
|
20240905
|
[
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Pd(II)(Me2O)(OMe)(H2O)(Me2CO)
H=-26.4 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -234.4086 |
kJ/mol
|
MOPAC_3455/PM7_reference
|
Pd(II)(NH3)4
| 3,455 | 2 | 1 |
[NH3][Pd+2]([NH3])([NH3])[NH3]
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3.1.0
|
[NH3+][Pd]([NH3+])([NH3+])[NH3+]
|
2024.03.5
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[NH3][Pd]([NH3])([NH3])[NH3]
|
20240905
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[
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Pd(II)(NH3)4
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1,416.032458 |
kJ/mol
|
MOPAC_3456/PM7_reference
|
Pd(II)(NH3)6
| 3,456 | 2 | 1 |
[NH3][Pd+2]([NH3])([NH3])[NH3].N.N
|
3.1.0
|
N.N.[NH3+][Pd]([NH3+])([NH3+])[NH3+]
|
2024.03.5
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N.N.[NH3][Pd]([NH3])([NH3])[NH3]
|
20240905
|
[
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Pd(II)(NH3)6
H=303.3 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1,290.49204 |
kJ/mol
|
MOPAC_3457/PM7_reference
|
Pd2(Cp)2(CO)2
| 3,457 | 0 | 1 |
[O][C][Pd]1C2C=CC1[CH]2.[O][C][Pd]1C2C=CC1[CH]2
|
3.1.0
|
[O-][C-2][Pd]1C2C=CC1[CH-]2.[O-][C-2][Pd]1C2C=CC1[CH-]2
|
2024.03.5
|
C1=CC2[CH]C1[Pd]2[C][O].C1=CC2[CH]C1[Pd]2[C][O]
|
20240905
|
[
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Pd2(Cp)2(CO)2
H=36.5 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 94.729944 |
kJ/mol
|
MOPAC_3458/PM7_reference
|
PdCl2(MeCN)2
| 3,458 | 0 | 1 |
C[C][N][Pd]([N][C]C)(Cl)Cl
|
3.1.0
|
C[C-2][N-][Pd](Cl)(Cl)[N-][C-2]C
|
2024.03.5
|
C[C][N][Pd]([N][C]C)(Cl)Cl
|
20240905
|
[
"PULAY",
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PdCl2(MeCN)2
HR=NIST H=-3.8 D=11.32 DR=PW91D
|
[
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[
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[
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | 11.32 |
PW91D
|
D
| 49.74776 |
kJ/mol
|
MOPAC_3459/PM7_reference
|
Pentaborane(11)
| 3,459 | 0 | 1 |
B[BH2][BH3].[BH2].[BH2]
|
3.1.0
| null |
2024.03.5
|
[BH2].[BH2].[BH3][BH2]B
|
20240905
|
[
"SYMMETRY",
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Pentaborane(11)
H=24.3 HR=GPH1969 I=10.7 IR=LLNBS82 S=76.72 CP=31.14
|
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1.1548000574111938,
1.5356999635696411,
-0.944599986076355,
2.376499891281128,
1.9479000568389893,
-0.6064000129699707,
-1.0942000150680542,
2.319000005722046,
1.0644999742507935,
-0.3481000065803528,
3.7548999786376953,
-1.8220000267028809,
-0.808899998664856,
2.218100070953369,
-2.6426000595092773,
-0.6743000149726868,
-0.5105000138282776,
-0.7878000140190125,
-0.7462999820709229,
-0.6474999785423279,
0.9036999940872192,
-0.4496999979019165,
0.9057000279426575,
1.034999966621399,
2.163599967956543,
3.460099935531616,
-0.3499999940395355,
1.9768999814987183
] |
[
1,
13,
1,
1,
14,
1,
2,
9,
1,
2,
10,
1,
2,
4,
1,
2,
3,
1,
3,
6,
1,
3,
15,
1,
4,
7,
1,
4,
16,
1,
4,
8,
1,
5,
11,
1,
5,
12,
1
] | 101.6712 | null |
GPH1969
|
kJ/mol
| 10.7 | null |
LLNBS82
|
eV
| 320.99648 |
J/mol/K
| 130.28976 |
J/mol/K
| null | null | null | 75.797344 |
kJ/mol
|
MOPAC_3460/PM7_reference
|
Pentaborane(9)
| 3,460 | 0 | 1 |
[BH][BH]([BH3])B.[BH2]
|
3.1.0
| null |
2024.03.5
|
[BH2].[BH3][BH](B)[BH]
|
20240905
|
[
"PM7"
] |
Pentaborane(9)
H=17.5 HR=WEPS1982 DR=2.13 DR=HM1954 I=10.52 IR=LLRG1975 S=67.07 CP=23.80
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
1,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"H",
"B",
"B",
"B",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.201300024986267,
0,
0,
2.3749001026153564,
0,
1.2829999923706055,
2.392699956893921,
0.01730000041425228,
-1.2632999420166016,
2.390899896621704,
-1.2646000385284424,
0.0012000000569969416,
2.3742001056671143,
1.281499981880188,
0.018799999728798866,
3.146399974822998,
-1.1714999675750732,
1.1826000213623047,
3.1617000102996826,
-1.1540000438690186,
-1.1699999570846558,
3.1477999687194824,
1.1972999572753906,
-1.1520999670028687,
3.1296000480651855,
1.1806999444961548,
1.2009999752044678,
1.9996999502182007,
2.4344000816345215,
0.02239999920129776,
1.9984999895095825,
-0.012900000438094139,
2.4351000785827637,
2.0343000888824463,
-2.4228999614715576,
-0.009999999776482582,
2.036600112915039,
0.02319999970495701,
-2.4219000339508057
] |
[
2,
4,
1,
2,
1,
1,
2,
5,
1,
2,
6,
1,
3,
10,
1,
3,
12,
1,
4,
14,
1,
4,
8,
1,
4,
9,
1,
5,
13,
1,
5,
7,
1,
6,
11,
1
] | 73.22 | null |
WEPS1982
|
kJ/mol
| 10.52 | null |
LLRG1975
|
eV
| 280.62088 |
J/mol/K
| 99.5792 |
J/mol/K
| null |
HM1954
| null | 103.38664 |
kJ/mol
|
MOPAC_3461/PM7_reference
|
Pentachlorobenzene
| 3,461 | 0 | 1 |
Clc1cc(Cl)c(c(c1Cl)Cl)Cl
|
3.1.0
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
|
2024.03.5
|
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
|
20240905
|
[
"SHIFT=5",
"PM7"
] |
Pentachlorobenzene
H=-9.56 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
6,
6,
6,
6,
6,
6,
17,
17,
17,
17,
17,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"H"
] |
[
0,
0,
0,
1.392199993133545,
0,
0,
2.1140999794006348,
0,
1.1892000436782837,
1.4120999574661255,
-0.0010999999940395355,
2.390000104904175,
0.01979999989271164,
-0.002300000051036477,
2.411900043487549,
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1.2117999792099,
-0.8529000282287598,
0.0005000000237487257,
-1.4608999490737915,
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1.225100040435791,
2.2948999404907227,
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3.837399959564209,
-0.8087000250816345,
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3.887200117111206,
2.2518999576568604,
0,
-1.4615999460220337,
3.20989990234375,
0.0003000000142492354,
1.1792999505996704
] |
[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
11,
1,
2,
3,
1,
3,
12,
1,
3,
4,
2,
4,
5,
1,
4,
9,
1,
5,
6,
2,
5,
10,
1,
6,
8,
1
] | -39.99904 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -52.400416 |
kJ/mol
|
MOPAC_3462/PM7_reference
|
Pentachloroethane
| 3,462 | 0 | 1 |
ClC(C(Cl)(Cl)Cl)Cl
|
3.1.0
|
ClC(Cl)C(Cl)(Cl)Cl
|
2024.03.5
|
C(C(Cl)(Cl)Cl)(Cl)Cl
|
20240905
|
[
"PM7"
] |
Pentachloroethane
H=-33.9 HR=WHSMC03
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
6,
6,
17,
17,
17,
17,
17,
1
] |
[
"C",
"C",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"H"
] |
[
0,
0,
0,
1.5115000009536743,
0,
0,
-0.5920000076293945,
0,
-1.6605000495910645,
-0.6668999791145325,
-1.388100028038025,
0.8363999724388123,
-0.5911999940872192,
1.4678000211715698,
0.7817000150680542,
2.11680006980896,
0.015599999576807022,
1.6543999910354614,
2.1140999794006348,
-1.4515000581741333,
-0.7975999712944031,
1.9569000005722046,
0.8787999749183655,
-0.5257999897003174
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
7,
1,
2,
8,
1,
2,
6,
1
] | -141.8376 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -160.556816 |
kJ/mol
|
MOPAC_3463/PM7_reference
|
Pentachlorophenol
| 3,463 | 0 | 1 |
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
|
3.1.0
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
|
2024.03.5
|
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
|
20240905
|
[
"PM7"
] |
Pentachlorophenol
H=-53.8 HR=WHSMC03
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
6,
6,
6,
6,
6,
17,
17,
17,
17,
17,
8,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"H"
] |
[
0,
0,
0,
1.4061000347137451,
0,
0,
2.093100070953369,
0,
1.2050000429153442,
1.398900032043457,
0.0012000000569969416,
2.41510009765625,
0.008500000461935997,
0.003100000089034438,
2.4161999225616455,
-0.6929000020027161,
0.0027000000700354576,
1.2152999639511108,
2.2237000465393066,
-0.00039999998989515007,
-1.4766000509262085,
3.785099983215332,
-0.0017000000225380063,
1.2045999765396118,
2.2495999336242676,
0.00009999999747378752,
3.8787999153137207,
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0.006200000178068876,
3.881200075149536,
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0.005799999926239252,
1.2037999629974365,
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-0.000699999975040555,
-1.215000033378601,
-1.5743999481201172,
-0.0006000000284984708,
-1.1770999431610107
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[
1,
12,
1,
1,
2,
2,
1,
6,
1,
2,
7,
1,
2,
3,
1,
3,
8,
1,
3,
4,
2,
4,
5,
1,
4,
9,
1,
5,
6,
2,
5,
10,
1,
6,
11,
1,
12,
13,
1
] | -225.0992 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -226.29164 |
kJ/mol
|
MOPAC_3464/PM7_reference
|
Pentacyclo hexacosa nonane
| 3,464 | 0 | 1 |
c1cc2CCc3cc4c(CCc(c1)c2)cc3CCc1ccc(CC4)cc1
|
3.1.0
|
c1cc2cc(c1)CCc1cc3c(cc1CCc1ccc(cc1)CC3)CC2
|
2024.03.5
|
C1CC2=CC3=C(CCC4=CC=C1C=C4)C=C2CCC5=CC(=CC=C5)CC3
|
20240905
|
[
"PM7"
] |
Pentacyclo hexacosa nonane
H=78.0 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,
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,
6,
6,
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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",
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"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"
] |
[
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0.12269999831914902,
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1.1934000253677368,
3.349900007247925,
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2.5302999019622803,
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1.2360999584197998,
-3.309000015258789,
-5.493500232696533,
-0.10670000314712524
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1,
3,
2,
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2,
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1,
4,
1,
2,
5,
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1,
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1,
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18,
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1,
18,
26,
1,
18,
44,
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19,
21,
2,
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45,
1,
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20,
1,
20,
23,
1,
20,
22,
2,
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1,
21,
25,
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22,
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1,
22,
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24,
25,
2,
24,
26,
1,
25,
50,
1,
26,
52,
1,
26,
51,
1
] | 326.352 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 267.395256 |
kJ/mol
|
MOPAC_3465/PM7_reference
|
Pentadecane
| 3,465 | 0 | 1 |
CCCCCCCCCCCCCCC
|
3.1.0
|
CCCCCCCCCCCCCCC
|
2024.03.5
|
CCCCCCCCCCCCCCC
|
20240905
|
[
"PM7"
] |
Pentadecane
H=-84.81 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
] |
[
6,
6,
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NIST
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kJ/mol
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kJ/mol
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MOPAC_3466/PM7_reference
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Pentadecylcyclohexane
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20240905
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NIST
|
kJ/mol
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kJ/mol
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MOPAC_3467/PM7_reference
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Pentaerythritol tetranitrate
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3.1.0
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2024.03.5
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C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O
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20240905
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[
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Pentaerythritol tetranitrate
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1.5836000442504883,
-2.7376999855041504,
-2.0887999534606934,
1.996000051498413,
-2.2167999744415283,
-3.092900037765503,
1.1473000049591064,
-3.8376998901367188,
-1.88919997215271
] |
[
1,
10,
1,
1,
9,
1,
1,
2,
1,
1,
11,
1,
2,
6,
1,
2,
3,
1,
2,
5,
1,
3,
8,
1,
3,
4,
1,
3,
7,
1,
5,
13,
1,
5,
14,
1,
5,
12,
1,
6,
15,
1,
6,
17,
1,
6,
16,
1,
7,
18,
1,
10,
21,
1,
13,
24,
1,
16,
27,
1,
18,
19,
2,
18,
20,
2,
21,
23,
2,
21,
22,
2,
24,
26,
2,
24,
25,
2,
27,
28,
2,
27,
29,
2
] | -387.02 | null |
C&P1970
|
kJ/mol
| null | null | null | null | 614.71328 |
J/mol/K
| 294.7628 |
J/mol/K
| null | null | null | -458.445064 |
kJ/mol
|
MOPAC_3468/PM7_reference
|
Pentafluorobenzene
| 3,468 | 0 | 1 |
Fc1cc(F)c(c(c1F)F)F
|
3.1.0
|
Fc1cc(F)c(F)c(F)c1F
|
2024.03.5
|
C1=C(C(=C(C(=C1F)F)F)F)F
|
20240905
|
[
"PM7"
] |
Pentafluorobenzene
H=-192.5 HR=C&P1970 I=9.75 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
6,
6,
6,
6,
6,
6,
1,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.3937000036239624,
0,
0,
2.128700017929077,
0,
1.1914000511169434,
1.455199956893921,
0,
2.4159998893737793,
0.05790000036358833,
0,
2.438199996948242,
-0.6521000266075134,
0,
1.2316999435424805,
-0.5629000067710876,
0,
-0.9376000165939331,
-0.5846999883651733,
0,
3.5880000591278076,
2.045799970626831,
0,
-1.1460000276565552,
-1.9697999954223633,
0,
1.2726999521255493,
3.4456000328063965,
0,
1.1612999439239502,
2.134500026702881,
0,
3.543100118637085
] |
[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
9,
1,
2,
3,
1,
3,
11,
1,
3,
4,
2,
4,
5,
1,
4,
12,
1,
5,
6,
2,
5,
8,
1,
6,
10,
1
] | -805.42 | null |
C&P1970
|
kJ/mol
| 9.75 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -823.858888 |
kJ/mol
|
MOPAC_3469/PM7_reference
|
Pentafluoroguanidine
| 3,469 | 0 | 1 |
FN=C(N(F)F)N(F)F
|
3.1.0
|
FN=C(N(F)F)N(F)F
|
2024.03.5
|
C(=NF)(N(F)F)N(F)F
|
20240905
|
[
"PM7"
] |
Pentafluoroguanidine
H=22.87 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9
] |
[
7,
6,
7,
7,
9,
9,
9,
9,
9
] |
[
"N",
"C",
"N",
"N",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.469499945640564,
0,
0,
2.09660005569458,
0,
1.329300045967102,
2.134700059890747,
-0.013000000268220901,
-1.101699948310852,
-0.45910000801086426,
-0.5629000067710876,
-1.1648999452590942,
-0.41589999198913574,
1.2999999523162842,
-0.17900000512599945,
1.9138000011444092,
-1.2496000528335571,
1.875499963760376,
1.3387999534606934,
0.755299985408783,
2.189500093460083,
3.490600109100342,
-0.1005999967455864,
-0.9896000027656555
] |
[
1,
5,
1,
1,
6,
1,
1,
2,
1,
2,
4,
2,
2,
3,
1,
3,
7,
1,
3,
8,
1,
4,
9,
1
] | 95.68808 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 79.1822 |
kJ/mol
|
MOPAC_3470/PM7_reference
|
Pentafluoroiodobenzene
| 3,470 | 0 | 1 |
Fc1c(F)c(F)c(c(c1F)I)F
|
3.1.0
|
Fc1c(F)c(F)c(I)c(F)c1F
|
2024.03.5
|
C1(=C(C(=C(C(=C1F)F)I)F)F)F
|
20240905
|
[
"PM7"
] |
Pentafluoroiodobenzene
H=-176.6 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
53
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"I"
] |
[
0,
0,
0,
1.3956999778747559,
0,
0,
2.0525999069213867,
0,
1.2317999601364136,
1.3398000001907349,
0.00009999999747378752,
2.437000036239624,
-0.0568000003695488,
0.0003000000142492354,
2.4212000370025635,
-0.7278000116348267,
0.00039999998989515007,
1.1963000297546387,
-0.6786999702453613,
-0.000699999975040555,
-1.1304999589920044,
-2.0443999767303467,
0.0006000000284984708,
1.1643999814987183,
-0.7342000007629395,
0.00019999999494757503,
3.548799991607666,
1.9873000383377075,
0.00009999999747378752,
3.583899974822998,
3.369499921798706,
-0.00009999999747378752,
1.29830002784729,
2.481800079345703,
-0.0007999999797903001,
-1.808899998664856
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[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
12,
1,
2,
3,
1,
3,
11,
1,
3,
4,
2,
4,
5,
1,
4,
10,
1,
5,
6,
2,
5,
9,
1,
6,
8,
1
] | -738.8944 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -731.158184 |
kJ/mol
|
MOPAC_3471/PM7_reference
|
Pentafluoromethylamine
| 3,471 | 0 | 1 |
FN(C(F)(F)F)F
|
3.1.0
|
FN(F)C(F)(F)F
|
2024.03.5
|
C(N(F)F)(F)(F)F
|
20240905
|
[
"PM7"
] |
Pentafluoromethylamine
H=-169 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
6,
7,
9,
9,
9,
9,
9
] |
[
"C",
"N",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5068999528884888,
0,
0,
-0.4659000039100647,
0,
-1.2400000095367432,
-0.5580999851226807,
1.0356999635696411,
0.6172000169754028,
-0.46399998664855957,
-1.0901000499725342,
0.5931000113487244,
1.90339994430542,
0.12610000371932983,
1.3068000078201294,
1.904099941253662,
1.2137000560760498,
-0.5001999735832214
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
7,
1,
2,
6,
1
] | -707.096 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -669.347952 |
kJ/mol
|
MOPAC_3472/PM7_reference
|
Pentafluorophenol
| 3,472 | 0 | 1 |
Fc1c(O)c(F)c(c(c1F)F)F
|
3.1.0
|
Oc1c(F)c(F)c(F)c(F)c1F
|
2024.03.5
|
C1(=C(C(=C(C(=C1F)F)F)F)F)O
|
20240905
|
[
"PM7"
] |
Pentafluorophenol
H=-228.8 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
6,
6,
6,
6,
6,
8,
9,
9,
9,
9,
9,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"F",
"F",
"F",
"F",
"F",
"H"
] |
[
0,
0,
0,
1.3938000202178955,
0,
0,
2.0973000526428223,
0,
1.2106000185012817,
1.3961000442504883,
0.0008999999845400453,
2.4175000190734863,
-0.001500000013038516,
0.002099999925121665,
2.4170000553131104,
-0.715499997138977,
0.0017999999690800905,
1.2121000289916992,
-2.054500102996826,
0.0031999999191612005,
1.091599941253662,
-0.6668999791145325,
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-1.135599970817566,
2.052000045776367,
-0.0005000000237487257,
-1.139799952507019,
3.4147000312805176,
-0.000699999975040555,
1.2085000276565552,
2.050100088119507,
0.0008999999845400453,
3.5596001148223877,
-0.652400016784668,
0.0035000001080334187,
3.5652999877929688,
-2.521899938583374,
0.005200000014156103,
1.972100019454956
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[
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
] | -957.2992 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -986.62904 |
kJ/mol
|
MOPAC_3473/PM7_reference
|
Pentamethyl tantalum(V)
| 3,473 | 0 | 1 |
C[Ta](C)(C)(C)C
|
3.1.0
|
C[Ta](C)(C)(C)C
|
2024.03.5
|
C[Ta](C)(C)(C)C
|
20240905
|
[
"XYZ",
"PM7"
] |
Pentamethyl tantalum(V)
HR=NIST H=50.9
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
] |
[
73,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Ta",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0.0357000008225441,
2.2179999351501465,
0.003100000089034438,
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0.31369999051094055,
2.1946001052856445,
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0.34360000491142273,
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1.9299999475479126,
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0.555899977684021,
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2.4655001163482666,
0.6679999828338623,
0.8155999779701233,
2.4656999111175537,
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0.19429999589920044,
2.590399980545044,
0.35370001196861267,
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2.5862998962402344,
0.1907999962568283,
1.003999948501587,
2.3477001190185547,
0.8173999786376953,
0.7153000235557556,
2.5139000415802,
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0.7458000183105469,
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1.0362000465393066,
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0.08709999918937683,
2.4702999591827393,
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1.6007000207901,
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-1.3083000183105469,
2.44950008392334,
-2.09879994392395,
1.3392000198364258,
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-2.109299898147583,
-0.36980000138282776,
-1.6167000532150269,
-1.0508999824523926,
0.8906999826431274,
-2.432499885559082
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[
1,
6,
1,
1,
4,
1,
1,
3,
1,
1,
2,
1,
1,
5,
1,
2,
9,
1,
2,
8,
1,
2,
7,
1,
3,
12,
1,
3,
10,
1,
3,
11,
1,
4,
14,
1,
4,
13,
1,
4,
15,
1,
5,
17,
1,
5,
18,
1,
5,
16,
1,
6,
21,
1,
6,
20,
1,
6,
19,
1
] | 212.9656 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 290.775448 |
kJ/mol
|
MOPAC_3474/PM7_reference
|
Pentamethylbenzene
| 3,474 | 0 | 1 |
Cc1cc(C)c(c(c1C)C)C
|
3.1.0
|
Cc1cc(C)c(C)c(C)c1C
|
2024.03.5
|
CC1=CC(=C(C)C(=C1C)C)C
|
20240905
|
[
"PM7"
] |
Pentamethylbenzene
H=-16.1 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
] |
[
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",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3975000381469727,
0,
0,
2.1115000247955322,
0,
1.2148000001907349,
1.4176000356674194,
-0.0017999999690800905,
2.4260001182556152,
0.019099999219179153,
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2.4193999767303467,
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1.2243000268936157,
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1.263700008392334,
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0.0012000000569969416,
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2.179800033569336,
0.0017999999690800905,
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3.6054000854492188,
0.0015999999595806003,
1.1689000129699707,
2.0852999687194824,
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3.7630999088287354,
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3.3657000064849854,
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0.878000020980835,
0.7488999962806702,
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0.7713000178337097,
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0.010999999940395355,
2.288100004196167,
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0.8960000276565552,
-1.3184000253677368,
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-2.170599937438965,
2.8417999744415283,
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-1.3349000215530396,
2.8080999851226807,
0.9016000032424927,
-1.350600004196167,
1.5506999492645264,
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-2.174499988555908,
3.985599994659424,
0.8845999836921692,
0.6345999836921692,
3.987499952316284,
-0.891700029373169,
0.6534000039100647,
4.070199966430664,
0.012500000186264515,
2.1637001037597656,
1.805899977684021,
-0.8970999717712402,
4.3403000831604,
1.7890000343322754,
0.8773000240325928,
4.351399898529053,
3.181299924850464,
0.008200000040233135,
3.705899953842163
] |
[
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,
8,
18,
1,
8,
17,
1,
8,
16,
1,
9,
21,
1,
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20,
1,
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19,
1,
10,
22,
1,
10,
23,
1,
10,
24,
1,
11,
27,
1,
11,
25,
1,
11,
26,
1
] | -67.3624 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -79.483448 |
kJ/mol
|
MOPAC_3475/PM7_reference
|
Pentamethylbenzoic acid
| 3,475 | 0 | 1 |
Cc1c(C)c(C(=O)O)c(c(c1C)C)C
|
3.1.0
|
Cc1c(C)c(C)c(C(=O)O)c(C)c1C
|
2024.03.5
|
CC1=C(C)C(=C(C(=C1C)C)C(=O)O)C
|
20240905
|
[
"PM7"
] |
Pentamethylbenzoic acid
H=-101.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
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] |
[
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[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
0,
2.0748000144958496,
0,
1.223099946975708,
1.3423999547958374,
0.008799999952316284,
2.426500082015991,
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1.7834999561309814,
4.048999786376953,
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0.30320000648498535,
2.7535998821258545,
-0.8758000135421753,
3.788300037384033,
2.7572999000549316,
0.8996999859809875,
3.7818000316619873,
1.4735000133514404,
0.01720000058412552,
4.605100154876709,
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0.9277999997138977,
3.6839001178741455,
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3.7578001022338867,
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0.09459999948740005,
4.580900192260742,
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1.9639999866485596,
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1.039199948310852,
1.1237000226974487,
-2.6166000366210938,
-0.4797999858856201,
0.21080000698566437
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27,
1,
14,
30,
1,
14,
29,
1,
14,
28,
1
] | -423.0024 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -445.006056 |
kJ/mol
|
MOPAC_3476/PM7_reference
|
Pentyl cyclohexane
| 3,476 | 0 | 1 |
CCCCCC1CCCCC1
|
3.1.0
|
CCCCCC1CCCCC1
|
2024.03.5
|
CCCCCC1CCCCC1
|
20240905
|
[
"PM7"
] |
Pentyl cyclohexane
H=-55.88 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
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19,
20,
21,
22,
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25,
26,
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28,
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30,
31,
32,
33
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[
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] |
[
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"H",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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1.6624000072479248,
4.203100204467773,
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4.193999767303467,
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3.950500011444092,
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6.18209981918335,
4.518700122833252,
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4.76609992980957,
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5.976399898529053,
7.019800186157227,
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5.814700126647949,
7.268099784851074,
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7.3256001472473145,
6.639800071716309,
-1.2834999561309814
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29,
1,
11,
32,
1,
11,
33,
1,
11,
31,
1
] | -233.80192 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -225.404632 |
kJ/mol
|
MOPAC_3477/PM7_reference
|
Pentyl cyclopentane
| 3,477 | 0 | 1 |
CCCCCC1CCCC1
|
3.1.0
|
CCCCCC1CCCC1
|
2024.03.5
|
CCCCCC1CCCC1
|
20240905
|
[
"PM7"
] |
Pentyl cyclopentane
H=-45.15 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
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9,
10,
11,
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17,
18,
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20,
21,
22,
23,
24,
25,
26,
27,
28,
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30
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[
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] |
[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
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0.2037000060081482,
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[
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27,
1,
10,
30,
1,
10,
28,
1,
10,
29,
1
] | -188.9076 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -195.087368 |
kJ/mol
|
MOPAC_3478/PM7_reference
|
Perchloryl fluoride
| 3,478 | 0 | 1 |
[O]Cl.[O].[O].[F]
|
3.1.0
|
[F-].[O-2].[O-2].[O-]Cl
|
2024.03.5
|
[O].[O].[O]Cl.[F]
|
20240905
|
[
"PM7"
] |
Perchloryl fluoride
H=-5.12 HR=JANAF86 HWT=0.2
|
[
1,
2,
3,
4,
5
] |
[
17,
8,
8,
8,
9
] |
[
"Cl",
"O",
"O",
"O",
"F"
] |
[
0,
0,
0,
1.4294999837875366,
0,
0,
-0.6234999895095825,
0,
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-0.819599986076355,
0.9921000003814697,
-0.33250001072883606,
1.4926999807357788,
0.5353999733924866
] |
[
1,
3,
1
] | -21.42208 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 98.516464 |
kJ/mol
|
MOPAC_3479/PM7_reference
|
Perfluoro 3-ethyl 2,4 dimethyl pent-2-en
| 3,479 | 0 | 1 |
FC(C(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F)C(F)(F)F)(F)F
|
3.1.0
|
FC(F)(F)C(=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
|
2024.03.5
|
C(=C(C(F)(F)F)C(F)(F)F)(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluoro 3-ethyl 2,4 dimethyl pent-2-en
H=-897.06 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,
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6,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
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"F",
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"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
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-2.0378000736236572,
1.4205000400543213,
-0.9104999899864197,
-2.1791000366210938,
5.693699836730957,
-1.2562999725341797,
0.6280999779701233,
3.812700033187866,
-2.0051000118255615,
-0.02160000056028366,
4.33519983291626,
-2.0936999320983887,
2.0243000984191895
] |
[
1,
10,
1,
1,
2,
1,
1,
12,
1,
1,
11,
1,
2,
8,
1,
2,
3,
2,
3,
4,
1,
3,
6,
1,
4,
5,
1,
4,
9,
1,
4,
13,
1,
5,
16,
1,
5,
15,
1,
5,
14,
1,
6,
18,
1,
6,
7,
1,
6,
17,
1,
7,
20,
1,
7,
19,
1,
7,
21,
1,
8,
24,
1,
8,
23,
1,
8,
22,
1,
9,
26,
1,
9,
25,
1,
9,
27,
1
] | -3,753.29904 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -3,770.026672 |
kJ/mol
|
MOPAC_3480/PM7_reference
|
Perfluoro cis decalin
| 3,480 | 0 | 1 |
FC12C(F)(C(F)(F)C(C(C2(F)F)(F)F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
|
3.1.0
|
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
|
2024.03.5
|
C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F
|
20240905
|
[
"PM7"
] |
Perfluoro cis decalin
H=-866.18 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
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.565000057220459,
0,
0,
2.155600070953369,
0,
1.4494999647140503,
1.1424000263214111,
0.5557000041007996,
2.509000062942505,
0.26269999146461487,
1.7079999446868896,
1.934000015258789,
-0.607699990272522,
1.2371000051498413,
0.7336000204086304,
-2.087100028991699,
0.973800003528595,
1.1523000001907349,
-2.7869999408721924,
2.269200086593628,
1.691100001335144,
-1.8047000169754028,
3.1870999336242676,
2.4930999279022217,
-0.5835999846458435,
2.38700008392334,
3.0573999881744385,
-0.43529999256134033,
-1.1340999603271484,
0.5511000156402588,
-0.45399999618530273,
-0.04749999940395355,
-1.2511999607086182,
2.0083000659942627,
1.0631999969482422,
-0.6717000007629395,
2.023099899291992,
-1.0432000160217285,
-0.6881999969482422,
3.2792000770568848,
0.7150999903678894,
1.4848999977111816,
2.533600091934204,
-1.2311999797821045,
1.7893999814987183,
1.7997000217437744,
0.9732999801635742,
3.588900089263916,
0.3709000051021576,
-0.4374000132083893,
2.9526000022888184,
1.1090999841690063,
2.6454999446868896,
1.4701000452041626,
-0.6317999958992004,
2.2416000366210938,
-0.16130000352859497,
-2.1433000564575195,
0.016100000590085983,
2.0782999992370605,
-2.775399923324585,
0.48170000314712524,
0.1242000013589859,
-3.8285000324249268,
1.9377000331878662,
2.452199935913086,
-3.3192999362945557,
2.9474000930786133,
0.6753000020980835,
-2.446899890899658,
3.8032000064849854,
3.4827001094818115,
-1.3660999536514282,
4.175899982452393,
1.7136000394821167,
0.19269999861717224,
3.190500020980835,
3.782099962234497,
-1.0231000185012817,
1.479099988937378,
3.9302000999450684
] |
[
1,
12,
1,
1,
2,
1,
1,
11,
1,
1,
6,
1,
2,
14,
1,
2,
13,
1,
2,
3,
1,
3,
15,
1,
3,
16,
1,
3,
4,
1,
4,
5,
1,
4,
18,
1,
4,
17,
1,
5,
6,
1,
5,
19,
1,
5,
10,
1,
6,
20,
1,
6,
7,
1,
7,
22,
1,
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8,
1,
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21,
1,
8,
24,
1,
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23,
1,
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9,
1,
9,
26,
1,
9,
10,
1,
9,
25,
1,
10,
27,
1,
10,
28,
1
] | -3,624.09712 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -3,654.811864 |
kJ/mol
|
MOPAC_3481/PM7_reference
|
Perfluoro-2,7-dimethyloctane
| 3,481 | 0 | 1 |
FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
|
2024.03.5
|
C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
|
20240905
|
[
"PM7"
] |
Perfluoro-2,7-dimethyloctane
H=-1108.8 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,
28,
29,
30,
31,
32
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5611000061035156,
0,
0,
2.1675000190734863,
0,
1.436900019645691,
2.2274999618530273,
1.3731000423431396,
2.1998000144958496,
2.3529000282287598,
1.2214000225067139,
3.7558000087738037,
0.9722999930381775,
1.2063000202178955,
4.507299900054932,
1.080899953842163,
1.029099941253662,
6.05210018157959,
-0.05490000173449516,
0.10660000145435333,
6.599800109863281,
1.0611000061035156,
2.406599998474121,
6.788700103759766,
2.1259000301361084,
1.1466000080108643,
-0.8934999704360962,
-0.4943999946117401,
0.015699999406933784,
-1.2307000160217285,
-0.5278000235557556,
1.0437999963760376,
0.623199999332428,
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-1.0772000551223755,
0.5878000259399414,
1.9394999742507935,
-1.1568000316619873,
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3.408799886703491,
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1.3746999502182007,
1.5110000371932983,
-0.8919000029563904,
2.1821999549865723,
1.169800043106079,
2.1261000633239746,
1.9048999547958374,
3.262200117111206,
2.075700044631958,
1.7375999689102173,
3.106800079345703,
2.20740008354187,
4.240499973297119,
3.036600112915039,
0.11309999972581863,
4.040599822998047,
0.2094999998807907,
0.2467000037431717,
3.980299949645996,
0.3050000071525574,
2.327699899673462,
4.230400085449219,
2.2483999729156494,
0.4359999895095825,
6.345200061798096,
-0.06159999966621399,
0.04919999837875366,
7.924600124359131,
0.06539999693632126,
-1.142799973487854,
6.174300193786621,
-1.2617000341415405,
0.5187000036239624,
6.236599922180176,
-0.14169999957084656,
2.9647998809814453,
6.787600040435791,
1.8844000101089478,
3.289099931716919,
6.2399001121521,
1.4256000518798828,
2.2980000972747803,
8.05840015411377,
3.446500062942505,
1.2403000593185425,
-0.8167999982833862,
1.6455999612808228,
2.339099884033203,
-0.567799985408783,
1.8395999670028687,
0.967199981212616,
-2.1751999855041504
] |
[
1,
11,
1,
1,
2,
1,
1,
13,
1,
1,
12,
1,
2,
10,
1,
2,
14,
1,
2,
3,
1,
3,
15,
1,
3,
16,
1,
3,
4,
1,
4,
18,
1,
4,
17,
1,
4,
5,
1,
5,
20,
1,
5,
19,
1,
5,
6,
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6,
21,
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28,
1,
9,
27,
1,
9,
29,
1,
10,
32,
1,
10,
30,
1,
10,
31,
1
] | -4,639.2192 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -4,636.010072 |
kJ/mol
|
MOPAC_3482/PM7_reference
|
Perfluoro-di(n-butyl) ether
| 3,482 | 0 | 1 |
FC(C(C(C(F)(F)F)(F)F)(F)F)(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
2024.03.5
|
C(C(C(F)(F)F)(F)F)(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
|
20240905
|
[
"SHIFT=80",
"PM7"
] |
Perfluoro-di(n-butyl) ether
H=-951.05 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
] |
[
9,
6,
6,
6,
6,
8,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"F",
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.3250000476837158,
0,
0,
1.9191999435424805,
0,
1.4510999917984009,
3.469099998474121,
-0.20059999823570251,
1.489300012588501,
4.100500106811523,
0.06040000170469284,
2.9007999897003174,
5.431399822235107,
-0.296999990940094,
2.746299982070923,
6.337299823760986,
-0.06920000165700912,
3.770900011062622,
7.660200119018555,
-0.7447999715805054,
3.2683000564575195,
8.883899688720703,
-0.5008000135421753,
4.209700107574463,
10.148500442504883,
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3.8213999271392822,
1.7029999494552612,
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1.7036000490188599,
1.0634000301361084,
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1.593400001525879,
1.1403000354766846,
2.059999942779541,
1.3270000219345093,
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2.1756999492645264,
3.776400089263916,
-1.434999942779541,
1.0944000482559204,
4.060299873352051,
0.5968999862670898,
0.6010000109672546,
3.9814999103546143,
1.3234000205993652,
3.2892000675201416,
3.5302000045776367,
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3.8592000007629395,
6.478499889373779,
1.2316999435424805,
3.992799997329712,
5.906300067901611,
-0.5767999887466431,
4.918499946594238,
7.443600177764893,
-2.0508999824523926,
3.119999885559082,
7.935200214385986,
-0.30469998717308044,
2.0415000915527344,
9.195300102233887,
0.7953000068664551,
4.2118000984191895,
8.545900344848633,
-0.7677000164985657,
5.47130012512207,
9.952099800109863,
-2.6431000232696533,
3.9856998920440674,
10.497099876403809,
-1.1677000522613525,
2.55430006980896,
11.206700325012207,
-1.023800015449524,
4.552499771118164
] |
[
1,
2,
1,
2,
11,
1,
2,
12,
1,
2,
3,
1,
3,
4,
1,
3,
13,
1,
3,
14,
1,
4,
16,
1,
4,
15,
1,
4,
5,
1,
5,
6,
1,
5,
17,
1,
5,
18,
1,
6,
7,
1,
7,
8,
1,
7,
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1,
7,
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8,
22,
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9,
23,
1,
9,
24,
1,
10,
26,
1,
10,
25,
1,
10,
27,
1
] | -3,979.1932 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -4,013.96224 |
kJ/mol
|
MOPAC_3483/PM7_reference
|
Perfluoroacetone
| 3,483 | 0 | 1 |
O=C(C(F)(F)F)C(F)(F)F
|
3.1.0
|
O=C(C(F)(F)F)C(F)(F)F
|
2024.03.5
|
C(=O)(C(F)(F)F)C(F)(F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Perfluoroacetone
H=-342.6 HR=GICK1972 I=12.1 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10
] |
[
8,
6,
6,
6,
9,
9,
9,
9,
9,
9
] |
[
"O",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.187600016593933,
0,
0,
2.00819993019104,
1.30840003490448,
0,
2.00819993019104,
-1.30840003490448,
0,
1.2275999784469604,
2.380199909210205,
0,
2.795799970626831,
1.419700026512146,
1.0627000331878662,
2.795799970626831,
1.419700026512146,
-1.0627000331878662,
1.2275999784469604,
-2.380199909210205,
0,
2.795799970626831,
-1.419700026512146,
-1.0627000331878662,
2.795799970626831,
-1.419700026512146,
1.0627000331878662
] |
[
1,
2,
2,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
5,
1,
3,
6,
1,
4,
9,
1,
4,
8,
1,
4,
10,
1
] | -1,433.4384 | null |
GICK1972
|
kJ/mol
| 12.1 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -1,410.451504 |
kJ/mol
|
MOPAC_3484/PM7_reference
|
Perfluorobut-2-ene
| 3,484 | 0 | 1 |
FC(=C(C(F)(F)F)F)C(F)(F)F
|
3.1.0
|
FC(=C(F)C(F)(F)F)C(F)(F)F
|
2024.03.5
|
C(=C(C(F)(F)F)F)(C(F)(F)F)F
|
20240905
|
[
"PM7"
] |
Perfluorobut-2-ene
H=-389.9 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5125999450683594,
0,
0,
2.2939999103546143,
0,
1.0867999792099,
3.8060998916625977,
0.002099999925121665,
1.0889999866485596,
-0.51419997215271,
-1.0537999868392944,
0.6274999976158142,
-0.5134000182151794,
1.0654000043869019,
0.608299970626831,
-0.5268999934196472,
-0.01119999960064888,
-1.2186000347137451,
4.31879997253418,
1.0638999938964844,
0.47350001335144043,
2.041100025177002,
0.0008999999845400453,
-1.2064000368118286,
1.7625999450683594,
-0.00139999995008111,
2.292099952697754,
4.322299957275391,
-1.054900050163269,
0.4684999883174896,
4.332399845123291,
0,
2.3078999519348145
] |
[
1,
7,
1,
1,
2,
1,
1,
6,
1,
1,
5,
1,
2,
9,
1,
2,
3,
2,
3,
4,
1,
3,
10,
1,
4,
11,
1,
4,
8,
1,
4,
12,
1
] | -1,631.3416 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,608.237552 |
kJ/mol
|
MOPAC_3485/PM7_reference
|
Perfluorobutadiene
| 3,485 | 0 | 1 |
FC(=C(F)F)C(=C(F)F)F
|
3.1.0
|
FC(F)=C(F)C(F)=C(F)F
|
2024.03.5
|
C(=C(F)F)(C(=C(F)F)F)F
|
20240905
|
[
"PM7"
] |
Perfluorobutadiene
H=-253.4 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10
] |
[
6,
6,
6,
6,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0.0031999999191612005,
0.032499998807907104,
0.16220000386238098,
1.4499000310897827,
0.019700000062584877,
0.16670000553131104,
-0.7843999862670898,
1.1202000379562378,
0.21070000529289246,
2.2346999645233154,
-1.0361000299453735,
0.4408000111579895,
-0.5716999769210815,
-1.1597000360488892,
0.10109999775886536,
2.027400016784668,
1.1735999584197998,
-0.1348000019788742,
-2.092099905014038,
1.1200000047683716,
0.1899999976158142,
-0.37400001287460327,
2.359600067138672,
0.28450000286102295,
3.5425000190734863,
-1.0422999858856201,
0.42480000853538513,
1.8206000328063965,
-2.2327001094818115,
0.7678999900817871
] |
[
1,
5,
1,
1,
2,
1,
1,
3,
2,
2,
6,
1,
2,
4,
2,
3,
7,
1,
3,
8,
1,
4,
9,
1,
4,
10,
1
] | -1,060.2256 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,018.774712 |
kJ/mol
|
MOPAC_3486/PM7_reference
|
Perfluorocyclobutane
| 3,486 | 0 | 1 |
FC1(F)C(F)(F)C(C1(F)F)(F)F
|
3.1.0
|
FC1(F)C(F)(F)C(F)(F)C1(F)F
|
2024.03.5
|
C1(C(C(C1(F)F)(F)F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluorocyclobutane
H=-369.5 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
2.2395999431610107,
0,
0,
1.1193000078201294,
0,
-1.1200000047683716,
1.1207000017166138,
0.00039999998989515007,
1.1203999519348145,
-0.7932999730110168,
1.0565999746322632,
0.0007999999797903001,
-0.7919999957084656,
-1.0577000379562378,
0.0007999999797903001,
3.0327999591827393,
1.0568000078201294,
-0.0008999999845400453,
3.0315001010894775,
-1.0578999519348145,
-0.0008999999845400453,
1.1198999881744385,
-1.0575000047683716,
-1.9121999740600586,
1.1198999881744385,
1.0568000078201294,
-1.9132000207901,
1.120300054550171,
-1.0568000078201294,
1.9129999876022339,
1.1204999685287476,
1.0571000576019287,
1.913599967956543
] |
[
1,
3,
1,
1,
6,
1,
1,
5,
1,
1,
4,
1,
2,
3,
1,
2,
8,
1,
2,
7,
1,
2,
4,
1,
3,
10,
1,
3,
9,
1,
4,
11,
1,
4,
12,
1
] | -1,545.988 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,570.460216 |
kJ/mol
|
MOPAC_3487/PM7_reference
|
Perfluorodimethoxymethane
| 3,487 | 0 | 1 |
FC(OC(F)(F)F)(OC(F)(F)F)F
|
3.1.0
|
FC(F)(F)OC(F)(F)OC(F)(F)F
|
2024.03.5
|
C(OC(F)(F)F)(OC(F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluorodimethoxymethane
H=-520.6 HR=DUPONT
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
8,
6,
8,
6,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"O",
"C",
"O",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.3919999599456787,
0,
0,
2.033900022506714,
0,
1.238800048828125,
1.7517999410629272,
-1.142699956893921,
1.986299991607666,
2.1700000762939453,
-2.3666999340057373,
1.4713000059127808,
1.6197999715805054,
-3.3087000846862793,
2.211899995803833,
3.4839999675750732,
-2.491499900817871,
1.527999997138977,
1.792799949645996,
-2.530400037765503,
0.2152000069618225,
3.3248000144958496,
0.11729999631643295,
0.9811999797821045,
1.6651999950408936,
1.0270999670028687,
1.9843000173568726,
-0.3885999917984009,
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-1.2438000440597534,
-0.48539999127388,
1.155900001525879,
0.4165000021457672,
-0.49570000171661377,
-0.9563999772071838,
0.7660999894142151
] |
[
1,
11,
1,
1,
2,
1,
1,
12,
1,
1,
13,
1,
2,
3,
1,
3,
9,
1,
3,
10,
1,
3,
4,
1,
4,
5,
1,
5,
8,
1,
5,
7,
1,
5,
6,
1
] | -2,178.1904 | null |
DUPONT
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -2,161.337248 |
kJ/mol
|
MOPAC_3488/PM7_reference
|
Perfluoroheptane
| 3,488 | 0 | 1 |
FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
2024.03.5
|
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluoroheptane
H=-809.13 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
] |
[
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5671000480651855,
0,
0,
2.191999912261963,
0,
1.4361000061035156,
3.708899974822998,
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1.4704999923706055,
3.969599962234497,
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1.6303999423980713,
4.185200214385986,
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3.1103999614715576,
5.68149995803833,
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3.5785999298095703,
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0.1770000010728836,
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0.9632999897003174,
0.7616000175476074,
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0.4544000029563904,
2.0116000175476074,
1.0587999820709229,
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2.0076000690460205,
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1.496399998664856,
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2.234100103378296,
2.031100034713745,
1.207200050354004,
1.978600025177002,
4.316999912261963,
0.26989999413490295,
2.453700065612793,
4.310200214385986,
0.04769999906420708,
0.3659000098705292,
5.025400161743164,
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0.8949000239372253,
2.961899995803833,
-2.622299909591675,
1.0918999910354614,
3.7260000705718994,
-3.6440000534057617,
3.2599000930786133,
3.434000015258789,
-1.6720999479293823,
3.9354000091552734,
5.805699825286865,
-2.533099889755249,
4.884900093078613,
6.26039981842041,
-1.1908999681472778,
3.302000045776367,
6.416600227355957,
-3.2869999408721924,
2.9939000606536865
] |
[
1,
8,
1,
1,
2,
1,
1,
10,
1,
1,
9,
1,
2,
12,
1,
2,
11,
1,
2,
3,
1,
3,
4,
1,
3,
14,
1,
3,
13,
1,
4,
16,
1,
4,
5,
1,
4,
15,
1,
5,
17,
1,
5,
18,
1,
5,
6,
1,
6,
19,
1,
6,
7,
1,
6,
20,
1,
7,
23,
1,
7,
22,
1,
7,
21,
1
] | -3,385.39992 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -3,362.818872 |
kJ/mol
|
MOPAC_3489/PM7_reference
|
Perfluoromethanol
| 3,489 | 0 | 1 |
FOC(F)(F)F
|
3.1.0
|
FOC(F)(F)F
|
2024.03.5
|
C(OF)(F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluoromethanol
H=-182.8 HR=NIST
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
8,
9,
9,
9,
9
] |
[
"C",
"O",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.3933000564575195,
0,
0,
-0.4187999963760376,
0,
-1.254699945449829,
-0.5058000087738037,
1.0641000270843506,
0.6057000160217285,
-0.5051000118255615,
-1.0648000240325928,
0.6050999760627747,
1.7796000242233276,
0.0003000000142492354,
1.381600022315979
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
6,
1
] | -764.8352 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -742.350384 |
kJ/mol
|
MOPAC_3490/PM7_reference
|
Perfluoropropane
| 3,490 | 0 | 1 |
FC(C(F)(F)F)(C(F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(F)C(F)(F)F
|
2024.03.5
|
C(C(F)(F)F)(C(F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluoropropane
H=-426.15 HR=DUPONT
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11
] |
[
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5678000450134277,
0,
0,
-0.6291000247001648,
0,
-1.434999942779541,
-0.44369998574256897,
1.0549999475479126,
0.682699978351593,
-0.4431999921798706,
-1.0556999444961548,
0.6819000244140625,
2.0696001052856445,
0.0027000000700354576,
1.226099967956543,
-1.9535000324249268,
0.0017000000225380063,
-1.402999997138977,
2.0669000148773193,
-1.0643999576568604,
-0.6132000088691711,
2.067699909210205,
1.061900019645691,
-0.6164000034332275,
-0.26759999990463257,
-1.0642000436782837,
-2.138200044631958,
-0.2648000121116638,
1.0621000528335571,
-2.1401000022888184
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
9,
1,
2,
8,
1,
2,
6,
1,
3,
11,
1,
3,
10,
1,
3,
7,
1
] | -1,783.0116 | null |
DUPONT
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,716.573864 |
kJ/mol
|
MOPAC_3491/PM7_reference
|
Perfluorotributylamine
| 3,491 | 0 | 1 |
FC(C(C(C(F)(F)F)(F)F)(F)F)(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
2024.03.5
|
C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluorotributylamine
H=-1334.5 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,
7,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5687999725341797,
0,
0,
2.2021000385284424,
0,
1.4386999607086182,
2.5752999782562256,
1.4598000049591064,
1.9259999990463257,
2.8945999145507812,
1.6643999814987183,
3.3415000438690186,
3.719099998474121,
0.6317999958992004,
3.9797000885009766,
3.99180006980896,
0.7634999752044678,
5.534299850463867,
4.59630012512207,
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6.14739990234375,
3.5230000019073486,
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6.773900032043457,
3.185699939727783,
3.042799949645996,
3.7518999576568604,
2.3866000175476074,
4.229899883270264,
3.074899911880493,
2.6491000652313232,
5.606200218200684,
3.7871999740600586,
1.5526000261306763,
5.991199970245361,
4.842100143432617,
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0.43709999322891235,
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0.19370000064373016,
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0.7738000154495239,
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1.0403000116348267,
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3.286099910736084,
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1.4394999742507935,
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1.5343999862670898,
2.233799934387207,
1.608199954032898,
3.5683000087738037,
1.9220000505447388,
1.1575000286102295,
4.890500068664551,
0.5196999907493591,
3.3436999320983887,
3.1426000595092773,
-0.5587999820709229,
3.801800012588501,
2.8698999881744385,
1.070199966430664,
6.181399822235107,
4.821899890899658,
1.7776999473571777,
5.767399787902832,
5.492099761962891,
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7.081600189208984,
5.299699783325195,
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5.227799892425537,
2.998800039291382,
-1.0104000568389893,
7.884500026702881,
4.032899856567383,
-2.6898999214172363,
7.091800212860107,
2.510699987411499,
-1.743299961090088,
5.950699806213379,
4.495200157165527,
3.288100004196167,
3.626300096511841,
2.9614999294281006,
3.147200107574463,
5.064599990844727,
1.0793999433517456,
3.9774999618530273,
3.088200092315674,
2.714200019836426,
4.332399845123291,
1.7891000509262085,
2.7295000553131104,
6.570799827575684,
2.8708999156951904,
3.8457999229431152,
5.60860013961792,
4.3730998039245605,
0.3926999866962433,
6.283899784088135,
4.271299839019775,
1.9002000093460083,
7.049699783325195,
5.559000015258789,
1.3147000074386597,
5.0121002197265625,
5.703400135040283
] |
[
1,
15,
1,
1,
2,
1,
1,
14,
1,
1,
16,
1,
2,
17,
1,
2,
18,
1,
2,
3,
1,
3,
19,
1,
3,
4,
1,
3,
20,
1,
4,
22,
1,
4,
21,
1,
4,
5,
1,
5,
10,
1,
5,
6,
1,
6,
23,
1,
6,
24,
1,
6,
7,
1,
7,
26,
1,
7,
8,
1,
7,
25,
1,
8,
28,
1,
8,
9,
1,
8,
27,
1,
9,
31,
1,
9,
30,
1,
9,
29,
1,
10,
11,
1,
10,
32,
1,
10,
33,
1,
11,
35,
1,
11,
34,
1,
11,
12,
1,
12,
36,
1,
12,
37,
1,
12,
13,
1,
13,
38,
1,
13,
39,
1,
13,
40,
1
] | -5,583.548 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -5,594.756936 |
kJ/mol
|
MOPAC_3492/PM7_reference
|
Perfluorotriethylamine
| 3,492 | 0 | 1 |
FC(C(F)(F)F)(N(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)F
|
3.1.0
|
FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
|
2024.03.5
|
C(C(F)(F)F)(N(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)(F)F
|
20240905
|
[
"PM7"
] |
Perfluorotriethylamine
H=-750.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
7,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5858999490737915,
0,
0,
2.265199899673462,
0,
1.294800043106079,
3.7274999618530273,
0.027699999511241913,
1.2783000469207764,
4.452099800109863,
0.7919999957084656,
0.09399999678134918,
1.6325000524520874,
-0.7537999749183655,
2.3766000270843506,
2.35509991645813,
-0.7727000117301941,
3.7873001098632812,
-0.4496000111103058,
0.1340000033378601,
-1.23989999294281,
-0.5148000121116638,
1.000100016593933,
0.6966000199317932,
-0.520799994468689,
-1.124500036239624,
0.46540001034736633,
1.9622000455856323,
1.086400032043457,
-0.6790000200271606,
2.0097999572753906,
-1.020300030708313,
-0.7526000142097473,
4.2170000076293945,
-1.215999960899353,
1.332200050354004,
4.151299953460693,
0.5935999751091003,
2.41129994392395,
5.763899803161621,
0.7731000185012817,
0.2858999967575073,
4.102499961853027,
2.0653998851776123,
0.012199999764561653,
4.242599964141846,
0.2410999983549118,
-1.0913000106811523,
1.4083000421524048,
-2.0162999629974365,
1.9974000453948975,
0.41130000352859497,
-0.2556000053882599,
2.585700035095215,
1.5946999788284302,
-1.402899980545044,
4.671999931335449,
2.5659000873565674,
0.44110000133514404,
4.270599842071533,
3.516900062561035,
-1.4067000150680542,
3.776900053024292
] |
[
1,
8,
1,
1,
2,
1,
1,
10,
1,
1,
9,
1,
2,
12,
1,
2,
11,
1,
2,
3,
1,
3,
4,
1,
3,
6,
1,
4,
5,
1,
4,
13,
1,
4,
14,
1,
5,
17,
1,
5,
16,
1,
5,
15,
1,
6,
18,
1,
6,
19,
1,
6,
7,
1,
7,
22,
1,
7,
21,
1,
7,
20,
1
] | -3,138.4184 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -3,128.117392 |
kJ/mol
|
MOPAC_3493/PM7_reference
|
Perhydrotriquinacene
| 3,493 | 0 | 1 |
C1CC2C3C1CCC3CC2
|
3.1.0
|
C1CC2CCC3CCC1C23
|
2024.03.5
|
C1CC2CCC3CCC1C23
|
20240905
|
[
"PM7"
] |
Perhydrotriquinacene
H=-24.46 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5491000413894653,
0,
0,
-0.4674000144004822,
0,
-1.4769999980926514,
-0.4672999978065491,
1.332200050354004,
0.6377999782562256,
0.8050000071525574,
2.1777000427246094,
0.8507999777793884,
1.9717999696731567,
1.176200032234192,
0.8968999981880188,
1.980299949645996,
0.17389999330043793,
-1.4706000089645386,
0.7861999869346619,
-0.29919999837875366,
-2.317199945449829,
-1.0555000305175781,
1.4006999731063843,
-1.7431000471115112,
-1.4499000310897827,
1.9601999521255493,
-0.3653999865055084,
-0.4009000062942505,
-0.8686000108718872,
0.5472000241279602,
1.9449000358581543,
-0.9549999833106995,
0.39629998803138733,
-1.2437000274658203,
-0.7709000110626221,
-1.6467000246047974,
-0.9646999835968018,
1.1520999670028687,
1.6104999780654907,
0.9453999996185303,
2.8861000537872314,
0.01640000008046627,
0.7437999844551086,
2.780100107192993,
1.7681000232696533,
2.915800094604492,
1.631600022315979,
0.5636000037193298,
2.1424999237060547,
0.8295999765396118,
1.930299997329712,
2.2037999629974365,
1.2324999570846558,
-1.687600016593933,
2.8940000534057617,
-0.3937000036239624,
-1.6964000463485718,
0.8618999719619751,
-1.3804999589920044,
-2.522200107574463,
0.755299985408783,
0.19990000128746033,
-3.2969000339508057,
-0.3034000098705292,
2.054500102996826,
-2.2172000408172607,
-1.9128999710083008,
1.3581000566482544,
-2.429500102996826,
-1.4155000448226929,
3.0594000816345215,
-0.3447999954223633,
-2.486799955368042,
1.677899956703186,
-0.11599999666213989
] |
[
1,
3,
1,
1,
2,
1,
1,
11,
1,
1,
4,
1,
2,
7,
1,
2,
12,
1,
2,
6,
1,
3,
8,
1,
3,
9,
1,
3,
13,
1,
4,
10,
1,
4,
5,
1,
4,
14,
1,
5,
15,
1,
5,
6,
1,
5,
16,
1,
6,
17,
1,
6,
18,
1,
7,
8,
1,
7,
20,
1,
7,
19,
1,
8,
22,
1,
8,
21,
1,
9,
24,
1,
9,
23,
1,
9,
10,
1,
10,
25,
1,
10,
26,
1
] | -102.34064 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -110.696088 |
kJ/mol
|
MOPAC_3494/PM7_reference
|
Permanganate anion
| 3,494 | -1 | 1 |
[O-][Mn]([O])([O])[O]
|
3.1.0
|
[O-][Mn]([O-])([O-])[O-]
|
2024.03.5
|
[O][Mn]([O])([O])[O]
|
20240905
|
[
"SYMMETRY",
"CHARGE=-1",
"PM7"
] |
Permanganate anion
HR=NIST H=-158.4
|
[
1,
2,
3,
4,
5
] |
[
8,
25,
8,
8,
8
] |
[
"O",
"Mn",
"O",
"O",
"O"
] |
[
0,
0,
0,
1.6109000444412231,
0,
0,
2.1477999687194824,
0,
1.5187000036239624,
2.1477999687194824,
1.3152999877929688,
-0.7594000101089478,
2.1477999687194824,
-1.3152999877929688,
-0.7594000101089478
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -662.7456 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -665.331312 |
kJ/mol
|
MOPAC_3495/PM7_reference
|
Pertechnetate anion
| 3,495 | -1 | 1 |
[O-][Tc]([O])([O])[O]
|
3.1.0
|
[O-][Tc]([O-])([O-])[O-]
|
2024.03.5
|
[O][Tc]([O])([O])[O]
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
Pertechnetate anion
I=2.053 IR=PW91D H=-184.9 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
8,
43,
8,
8,
8
] |
[
"O",
"Tc",
"O",
"O",
"O"
] |
[
0,
0,
0,
1.6713000535964966,
0,
0,
2.2284998893737793,
0,
1.575700044631958,
2.2283999919891357,
1.364400029182434,
-0.7882000207901001,
2.2281999588012695,
-1.36489999294281,
-0.7875000238418579
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -773.6216 | null |
PW91D
|
kJ/mol
| 2.053 | null |
PW91D
|
eV
| null | null | null | null | null | null | null | -618.934936 |
kJ/mol
|
MOPAC_3496/PM7_reference
|
PH4(+)
| 3,496 | 1 | 1 |
[PH4+]
|
3.1.0
|
[PH4+]
|
2024.03.5
|
[PH4]
|
20240905
|
[
"CHARGE=1",
"PM7",
"pulay"
] |
PH4(+)
H=178.0 HR=WHSMC03 HWT=0.25
|
[
1,
2,
3,
4,
5
] |
[
15,
1,
1,
1,
1
] |
[
"P",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.454200029373169,
0,
0,
-0.48489999771118164,
0,
-1.371000051498413,
-0.484499990940094,
-1.187600016593933,
0.6851999759674072,
-0.48489999771118164,
1.187000036239624,
0.6858999729156494
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | 744.752 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 671.942032 |
kJ/mol
|
MOPAC_3497/PM7_reference
|
Phenanthrene
| 3,497 | 0 | 1 |
c1ccc2c(c1)c1ccccc1cc2
|
3.1.0
|
c1ccc2c(c1)ccc1ccccc12
|
2024.03.5
|
C1=CC2=CC=C3C=CC=CC3=C2C=C1
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Phenanthrene
H=49.5 HR=C&P1970
|
[
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,
1,
1,
1,
1,
1,
6,
1,
6,
6,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"C",
"C",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4085999727249146,
0,
0,
2.1266000270843506,
0,
1.246000051498413,
-0.7085999846458435,
0,
1.2625999450683594,
2.1135001182556152,
0,
-1.2239999771118164,
-0.6751999855041504,
0,
-1.2408000230789185,
0.025699999183416367,
0,
2.4644999504089355,
0.025699999183416367,
0,
-2.428800106048584,
1.4632999897003174,
0,
2.4279000759124756,
1.4323999881744385,
0,
-2.4223999977111816,
-2.119499921798706,
0,
1.332800030708313,
-1.7646000385284424,
0,
-1.2592999935150146,
3.2151999473571777,
0,
1.2072999477386475,
3.2021000385284424,
0,
-1.2075999975204468,
-0.5031999945640564,
0,
-3.3801000118255615,
1.972100019454956,
0,
-3.367000102996826,
-0.6514000296592712,
0,
3.7040998935699463,
1.997499942779541,
0,
3.3773000240325928,
-2.029099941253662,
0,
3.7474000453948975,
-2.767899990081787,
0,
2.5501999855041504,
-0.06989999860525131,
0,
4.624599933624268,
-2.702899932861328,
0,
0.41280001401901245,
-3.8554999828338623,
0,
2.594599962234497,
-2.5541999340057373,
0,
4.700200080871582
] |
[
1,
6,
1,
1,
2,
1,
1,
4,
2,
2,
5,
1,
2,
3,
2,
3,
13,
1,
3,
9,
1,
4,
11,
1,
4,
7,
1,
5,
10,
2,
5,
14,
1,
6,
8,
2,
6,
12,
1,
7,
9,
2,
7,
17,
1,
8,
15,
1,
8,
10,
1,
9,
18,
1,
10,
16,
1,
11,
22,
1,
11,
20,
2,
17,
19,
2,
17,
21,
1,
19,
20,
1,
19,
24,
1,
20,
23,
1
] | 207.108 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 228.354352 |
kJ/mol
|
MOPAC_3498/PM7_reference
|
Phenanthridine
| 3,498 | 0 | 1 |
c1ccc2c(c1)cnc1c2cccc1
|
3.1.0
|
c1ccc2c(c1)cnc1ccccc12
|
2024.03.5
|
C1=CC=C2C(=C1)C=NC3=CC=CC=C23
|
20240905
|
[
"PM7"
] |
Phenanthridine
H=57.48 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4112000465393066,
0,
0,
2.1103999614715576,
0,
1.1901999711990356,
1.4275000095367432,
0.00009999999747378752,
2.420300006866455,
0.0478999987244606,
0.00019999999494757503,
2.4428000450134277,
-0.6754999756813049,
0,
1.235200047492981,
-0.7857999801635742,
0.00009999999747378752,
-1.2135000228881836,
-2.194700002670288,
0,
-1.096500039100647,
-2.8394999504089355,
-0.0003000000142492354,
0.1388999968767166,
-2.124799966812134,
0.00009999999747378752,
1.228600025177002,
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1
] | 240.49632 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 268.437072 |
kJ/mol
|
MOPAC_3499/PM7_reference
|
Phenazine
| 3,499 | 0 | 1 |
c1ccc2c(c1)nc1c(n2)cccc1
|
3.1.0
|
c1ccc2nc3ccccc3nc2c1
|
2024.03.5
|
C1=CC2=C(C=C1)N=C3C=CC=CC3=N2
|
20240905
|
[
"PM7"
] |
Phenazine
H=80.9 HR=NIST
|
[
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11,
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[
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6,
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1,
1,
1
] |
[
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21,
1,
12,
13,
1,
12,
22,
1,
13,
14,
2
] | 338.4856 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 360.740296 |
kJ/mol
|
MOPAC_3500/PM7_reference
|
Phenazone
| 3,500 | 0 | 1 |
c1ccc2c(c1)c1ccccc1nn2
|
3.1.0
|
c1ccc2c(c1)nnc1ccccc12
|
2024.03.5
|
C1=CC2=C(C=C1)N=NC3=C2C=CC=C3
|
20240905
|
[
"PM7"
] |
Phenazone
H=89.9 HR=NIST
|
[
1,
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[
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6,
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1.8342000246047974,
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[
1,
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2,
1,
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1,
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1,
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1,
3,
17,
1,
3,
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4,
18,
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10,
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20,
1,
12,
13,
1,
13,
21,
1,
13,
14,
2,
14,
22,
1
] | 376.1416 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 360.819792 |
kJ/mol
|
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