title
stringlengths 21
24
| name
stringlengths 2
56
| mopac-id
int64 1
4.62k
| net-charge
int64 -4
4
| spin-multiplicity
int64 1
9
| openbabel-canonical-smiles
stringlengths 0
122
| openbabel-version
stringclasses 1
value | rdkit-canonical-smiles
stringlengths 1
123
⌀ | rdkit-version
stringclasses 1
value | oechem-canonical-smiles
stringlengths 1
124
| oechem-version
stringclasses 1
value | mopac-keywords
listlengths 1
10
| description
stringlengths 15
97
| atomic-indices
listlengths 1
116
| atomic-numbers
listlengths 1
116
| atomic-symbols
listlengths 1
116
| coordinates
listlengths 3
348
| bonds
listlengths 0
354
| enthalpy-of-formation
float64 -7,567.6
5.82k
⌀ | enthalpy-of-formation-error
stringclasses 34
values | enthalpy-of-formation-reference
stringclasses 121
values | enthalpy-of-formation-units
stringclasses 1
value | ionization-energy
float64 -6.44
27.1
⌀ | ionization-energy-error
stringclasses 1
value | ionization-energy-reference
stringclasses 48
values | ionization-energy-units
stringclasses 1
value | entropy
float64 155
615
⌀ | entropy-units
stringclasses 1
value | constant-pressure-heat-capacity
float64 20.8
295
⌀ | constant-pressure-heat-capacity-units
stringclasses 1
value | diople-moment
float64 0
11.7
⌀ | dipole-moment-reference
stringclasses 51
values | dipole-moment-units
stringclasses 1
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float64 -7,593.63
5.8k
⌀ | mopac-reference-energy-units
stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MOPAC_3901/PM7_reference
|
Sodium iodide, cation
| 3,901 | 1 | 2 |
I[Na+]
|
3.1.0
|
[Na]I
|
2024.03.5
|
[Na]I
|
20240905
|
[
"NOANCI",
"CHARGE=1",
"GEO-OK",
"PM7"
] |
Sodium iodide, cation
H=158.7 HR=WEPS1982
|
[
1,
2
] |
[
11,
53
] |
[
"Na",
"I"
] |
[
0,
0,
0,
2.9612998962402344,
0,
0
] |
[
1,
2,
1
] | 664.0008 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 716.735936 |
kJ/mol
|
MOPAC_3902/PM7_reference
|
Sodium iodide
| 3,902 | 0 | 1 |
[Na]I
|
3.1.0
|
[Na]I
|
2024.03.5
|
[Na]I
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Sodium iodide
H=-19.00 HR=WEPS1982 D=9.21 DR=NIST I=7.64 IR=LLNBS82
|
[
1,
2
] |
[
11,
53
] |
[
"Na",
"I"
] |
[
0,
0,
0,
2.7409000396728516,
0,
0
] |
[
1,
2,
1
] | -79.496 | null |
WEPS1982
|
kJ/mol
| 7.64 | null |
LLNBS82
|
eV
| null | null | null | null | 9.21 |
NIST
|
D
| -91.014552 |
kJ/mol
|
MOPAC_3903/PM7_reference
|
Sodium lithium
| 3,903 | 0 | 1 |
[Li][Na]
|
3.1.0
|
[Li][Na]
|
2024.03.5
|
[Li][Na]
|
20240905
|
[
"OPEN(2,8)",
"PM7"
] |
Sodium lithium
H=33.95 HR=WEPS1982 I=4.866 IR=LLNBS82 D=0.5 DR=MCC1963
|
[
1,
2
] |
[
11,
3
] |
[
"Na",
"Li"
] |
[
0,
0,
0,
1.5872999429702759,
0,
0
] |
[
1,
2,
1
] | 142.0468 | null |
WEPS1982
|
kJ/mol
| 4.866 | null |
LLNBS82
|
eV
| null | null | null | null | 0.5 |
MCC1963
|
D
| 142.707872 |
kJ/mol
|
MOPAC_3904/PM7_reference
|
Sodium oxide
| 3,904 | 0 | 2 |
[O][Na]
|
3.1.0
|
[O-][Na]
|
2024.03.5
|
[O][Na]
|
20240905
|
[
"OPEN(5,3)",
"PM7"
] |
Sodium oxide
H=20.0 HR=NIST
|
[
1,
2
] |
[
11,
8
] |
[
"Na",
"O"
] |
[
0,
0,
0,
2.0481998920440674,
0,
0
] |
[
1,
2,
1
] | 83.68 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 114.122784 |
kJ/mol
|
MOPAC_3905/PM7_reference
|
Sodium sulfate, anion
| 3,905 | -1 | 1 |
[O][S-](O[Na])([O])[O]
|
3.1.0
|
[O-][S+2]([O-])([O-])O[Na]
|
2024.03.5
|
[O]S([O])([O])O[Na]
|
20240905
|
[
"SYMMETRY",
"CHARGE=-1",
"PM7"
] |
Sodium sulfate, anion
H=-230.8 HR=NIST
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
11,
8,
8,
8,
8
] |
[
"S",
"Na",
"O",
"O",
"O",
"O"
] |
[
0,
0,
0,
2.7625999450683594,
0,
0,
0.9909999966621399,
0,
-1.21589994430542,
0.9909999966621399,
0,
1.21589994430542,
-0.7986000180244446,
1.2480000257492065,
0,
-0.7986000180244446,
-1.2480000257492065,
0
] |
[
1,
3,
1,
1,
6,
1,
1,
5,
1,
1,
4,
1,
2,
4,
1
] | -965.6672 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -976.269456 |
kJ/mol
|
MOPAC_3906/PM7_reference
|
Sodium sulfate
| 3,906 | 0 | 1 |
[Na]OS(O[Na])([O])[O]
|
3.1.0
|
[O-][S+2]([O-])(O[Na])O[Na]
|
2024.03.5
|
[O]S([O])(O[Na])O[Na]
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sodium sulfate
H=-247.0 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
16,
11,
8,
8,
11,
8,
8
] |
[
"S",
"Na",
"O",
"O",
"Na",
"O",
"O"
] |
[
0,
0,
0,
2.7848000526428223,
0,
0,
0.932699978351593,
0,
-1.1998000144958496,
0.932699978351593,
0,
1.1998000144958496,
-2.7848000526428223,
0,
0,
-0.932699978351593,
1.1998000144958496,
0,
-0.932699978351593,
-1.1998000144958496,
0
] |
[
1,
3,
1,
1,
7,
1,
1,
6,
1,
1,
4,
1,
2,
4,
1,
5,
6,
1
] | -1,033.448 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,002.666312 |
kJ/mol
|
MOPAC_3907/PM7_reference
|
Sodium tetrafluoroaluminate
| 3,907 | 0 | 1 |
F[Al]([Na])(F)(F)F
|
3.1.0
| null |
2024.03.5
|
F[Al](F)(F)(F)[Na]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Sodium tetrafluoroaluminate
H=-446.7 HR=WEPS1982
|
[
1,
2,
3,
4,
5,
6
] |
[
9,
13,
9,
9,
9,
11
] |
[
"F",
"Al",
"F",
"F",
"F",
"Na"
] |
[
0,
0,
0,
1.6200000047683716,
0,
0,
2.5230000019073486,
0,
1.419600009918213,
2.5220999717712402,
-1.2294000387191772,
-0.7110000252723694,
2.521699905395508,
1.2301000356674194,
-0.7099999785423279,
4.315700054168701,
-0.00009999999747378752,
-0.001500000013038516
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
6,
1,
2,
3,
1
] | -1,868.9928 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,879.088792 |
kJ/mol
|
MOPAC_3908/PM7_reference
|
Sodium, 2P(u) - 3s(0)3p(1)
| 3,908 | 0 | 2 |
[Na]
|
3.1.0
|
[NaH2-]
|
2024.03.5
|
[Na]
|
20240905
|
[
"OPEN(1,4)",
"MECI",
"PM7"
] |
Sodium, 2P(u) - 3s(0)3p(1)
HR=NIST HWT=10 H=48.50 ROOT=1,2,P(U)
|
[
1
] |
[
11
] |
[
"Na"
] |
[
0,
0,
0
] |
[] | 202.924 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 107.3196 |
kJ/mol
|
MOPAC_3909/PM7_reference
|
Sodium, atom
| 3,909 | 0 | 2 |
[Na]
|
3.1.0
|
[NaH2-]
|
2024.03.5
|
[Na]
|
20240905
|
[
"OPEN(1,4)",
"PM7"
] |
Sodium, atom
HR=CRC H=25.65
|
[
1
] |
[
11
] |
[
"Na"
] |
[
0,
0,
0
] |
[] | 107.3196 | null |
CRC
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 107.3196 |
kJ/mol
|
MOPAC_3910/PM7_reference
|
Sodium, cation
| 3,910 | 1 | 1 |
[Na+]
|
3.1.0
|
[NaH2-]
|
2024.03.5
|
[Na]
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Sodium, cation
HR=NIST H=144.36
|
[
1
] |
[
11
] |
[
"Na"
] |
[
0,
0,
0
] |
[] | 604.00224 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 668.427472 |
kJ/mol
|
MOPAC_3911/PM7_reference
|
Sodium, dimer
| 3,911 | 0 | 1 |
[Na][Na]
|
3.1.0
|
[Na][Na]
|
2024.03.5
|
[Na][Na]
|
20240905
|
[
"OPEN(2,8)",
"PM7"
] |
Sodium, dimer
H=33.95 HR=WEPS1982 I=4.866 IR=LLNBS82 IWT=0.1
|
[
1,
2
] |
[
11,
11
] |
[
"Na",
"Na"
] |
[
0,
0,
0,
2.0078999996185303,
0,
0
] |
[
1,
2,
1
] | 142.0468 | null |
WEPS1982
|
kJ/mol
| 4.866 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 19.258952 |
kJ/mol
|
MOPAC_3912/PM7_reference
|
SOF3
| 3,912 | 0 | 2 |
[O]S(F)(F)F
|
3.1.0
|
[O-][S+2](F)(F)F
|
2024.03.5
|
[O]S(F)(F)F
|
20240905
|
[
"PM7"
] |
SOF3
H=-137.2 HR=WHSMC03
|
[
1,
2,
3,
4,
5
] |
[
16,
9,
9,
9,
8
] |
[
"S",
"F",
"F",
"F",
"O"
] |
[
0,
0,
0,
1.5440000295639038,
0,
0,
-0.08429999649524689,
0,
-1.5707999467849731,
-0.08839999884366989,
-1.5663000345230103,
0.11289999634027481,
-1.1437000036239624,
0.590499997138977,
0.5509999990463257
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -574.0448 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -691.460392 |
kJ/mol
|
MOPAC_3913/PM7_reference
|
Sulfur oxide tetrafluoride
| 3,913 | 0 | 1 |
[O][S](F)(F)(F)F
|
3.1.0
|
[O-][S+3](F)(F)(F)F
|
2024.03.5
|
[O][S](F)(F)(F)F
|
20240905
|
[
"GNORM=0.02",
"PM7"
] |
Sulfur oxide tetrafluoride
H=-207.0 HR=WSHC2003
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
8,
9,
9,
9,
9
] |
[
"S",
"O",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.4146000146865845,
0,
0,
-0.3325999975204468,
0,
-1.5343999862670898,
-0.7272999882698059,
-1.3666000366210938,
-0.00009999999747378752,
-0.33230000734329224,
-0.00009999999747378752,
1.534500002861023,
-0.7282000184059143,
1.3661999702453613,
0.00009999999747378752
] |
[
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
6,
1,
1,
5,
1
] | -866.088 | null |
WSHC2003
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -953.26164 |
kJ/mol
|
MOPAC_3914/PM7_reference
|
Spiro(4-5)decane
| 3,914 | 0 | 1 |
C1CCC2(CC1)CCCC2
|
3.1.0
|
C1CCC2(CC1)CCCC2
|
2024.03.5
|
C1CCC2(CC1)CCCC2
|
20240905
|
[
"PM7"
] |
Spiro(4-5)decane
H=-34.68 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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5336999893188477,
0,
0,
2.070199966430664,
0,
1.4364999532699585,
1.5573999881744385,
1.212399959564209,
2.2330000400543213,
0.01640000008046627,
1.2467000484466553,
2.1937999725341797,
-0.5299999713897705,
1.2210999727249146,
0.7609999775886536,
2.0376999378204346,
1.1306999921798706,
3.7049999237060547,
2.156399965286255,
2.58240008354187,
4.1975998878479,
2.267899990081787,
3.470900058746338,
2.9428000450134277,
2.164299964904785,
2.539900064468384,
1.7223999500274658,
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0.0010999999940395355,
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0.4666000008583069,
1.9153000116348267,
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1.9108999967575073,
0.885200023651123,
-0.5450000166893005,
1.7628999948501587,
-0.9312000274658203,
1.9490000009536743,
3.1751999855041504,
-0.008999999612569809,
1.426300048828125,
-0.38339999318122864,
0.38040000200271606,
2.7534000873565674,
-0.34610000252723694,
2.147599935531616,
2.722100019454956,
-1.6348999738693237,
1.2077000141143799,
0.781000018119812,
-0.24779999256134033,
2.148699998855591,
0.22910000383853912,
1.3502000570297241,
0.5414000153541565,
4.328100204467773,
3.015899896621704,
0.6245999932289124,
3.762200117111206,
1.2745000123977661,
2.8640999794006348,
4.79610013961792,
3.0295000076293945,
2.7081000804901123,
4.856299877166748,
1.4645999670028687,
4.225299835205078,
2.928800106048584,
3.2165000438690186,
4.029799938201904,
2.9326999187469482,
1.5550999641418457,
2.9839999675750732,
0.9218999743461609,
3.161799907684326,
2.3642001152038574,
1.2862999439239502
] |
[
1,
11,
1,
1,
2,
1,
1,
12,
1,
1,
6,
1,
2,
13,
1,
2,
14,
1,
2,
3,
1,
3,
16,
1,
3,
15,
1,
3,
4,
1,
4,
10,
1,
4,
5,
1,
4,
7,
1,
5,
6,
1,
5,
18,
1,
5,
17,
1,
6,
20,
1,
6,
19,
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7,
22,
1,
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8,
1,
7,
21,
1,
8,
9,
1,
8,
23,
1,
8,
24,
1,
9,
10,
1,
9,
25,
1,
9,
26,
1,
10,
27,
1,
10,
28,
1
] | -145.10112 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -155.301712 |
kJ/mol
|
MOPAC_3915/PM7_reference
|
Spiropentane
| 3,915 | 0 | 1 |
C1CC21CC2
|
3.1.0
|
C1CC12CC2
|
2024.03.5
|
C1CC12CC2
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Spiropentane
H=44.3 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.2766000032424927,
0.760200023651123,
0,
1.2766000032424927,
-0.760200023651123,
0,
-1.2766000032424927,
0,
0.760200023651123,
-1.2766000032424927,
0,
-0.760200023651123,
1.5865000486373901,
1.2977999448776245,
-0.892300009727478,
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C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 161.004504 |
kJ/mol
|
MOPAC_3916/PM7_reference
|
Sr(II)(Cp)2N2 (TEYYEB)
| 3,916 | 0 | 1 |
CC(C1=C[CH]C=C1)(CC1=CC=C[CH]N1[Sr]N1C=CC=C[C]1CC(C1=CC=C[CH]1)(C)C)C
|
3.1.0
|
CC(C)(CC1=CC=C[CH-]N1[Sr]N1C=CC=C[C-]1CC(C)(C)c1ccc[cH-]1)c1cc[cH-]c1
|
2024.03.5
|
CC(C)(CC1=CC=C[CH]N1[Sr]N2C=CC=C[C]2CC(C)(C)C3=CC=C[CH]3)C4=C[CH]C=C4
|
20240905
|
[
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Sr(II)(Cp)2N2 (TEYYEB)
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 218.379696 |
kJ/mol
|
MOPAC_3917/PM7_reference
|
Sr(II)(H2O)5.Br
| 3,917 | 1 | 1 |
[Br].O.O.O.O.O.[Sr+]
|
3.1.0
|
Br.O.O.O.O.O.[SrH2]
|
2024.03.5
|
O.O.O.O.O.[Br].[Sr]
|
20240905
|
[
"CHARGE=1",
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Sr(II)(H2O)5.Br
H=-254.6 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,279.939992 |
kJ/mol
|
MOPAC_3918/PM7_reference
|
Sr(II)(H2O)5.Cl
| 3,918 | 1 | 1 |
[Cl].O.O.O.O.O.[Sr+]
|
3.1.0
|
O.O.O.O.O.[Cl-].[SrH2]
|
2024.03.5
|
O.O.O.O.O.[Cl].[Sr]
|
20240905
|
[
"CHARGE=1",
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Sr(II)(H2O)5.Cl
H=-265.3 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,329.394872 |
kJ/mol
|
MOPAC_3919/PM7_reference
|
Sr(II)(H2O)5.F
| 3,919 | 1 | 1 |
F[Sr+].O.O.O.O.O
|
3.1.0
|
F[SrH].O.O.O.O.O
|
2024.03.5
|
O.O.O.O.O.F[Sr]
|
20240905
|
[
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Sr(II)(H2O)5.F
H=-298.6 HR=PW91D
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MOPAC_3920/PM7_reference
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Sr(II)(H2O)5.I
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20240905
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Sr(II)(H2O)6
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O.O.O.O.O.O.[Sr]
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20240905
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Sr(II)N2O2I2 (TAQPUW)
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20240905
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Sr(II)N4 (WAGCIR)
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -324.958728 |
kJ/mol
|
MOPAC_3924/PM7_reference
|
Sr(II)N5Br2 (TANWAG)
| 3,924 | 0 | 1 |
c1cccnc1.c1cccnc1.c1cccnc1.c1cccnc1.c1cccnc1.Br[Sr]Br
|
3.1.0
|
Br[Sr]Br.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
|
2024.03.5
|
C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.Br[Sr]Br
|
20240905
|
[
"PM7"
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Sr(II)N5Br2 (TANWAG)
H=-18.8 HR=PW91D
|
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] | -78.6592 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -12.694256 |
kJ/mol
|
MOPAC_3925/PM7_reference
|
Sr(II)N5I2 (TANQUU)
| 3,925 | 0 | 1 |
C[C][N][Sr][N][C]C.CC#N.CC#N.CC#N.[I].[I]
|
3.1.0
|
CC#N.CC#N.CC#N.C[C-2][N-][Sr][N-][C-2]C.I.I
|
2024.03.5
|
CC#N.CC#N.CC#N.C[C][N][Sr][N][C]C.[I].[I]
|
20240905
|
[
"PM7"
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Sr(II)N5I2 (TANQUU)
H=4.1 HR=PW91D
|
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -113.967976 |
kJ/mol
|
MOPAC_3926/PM7_reference
|
Sr(II)N8(2+) (TAQNAA)
| 3,926 | 2 | 1 |
NCC[NH2][Sr][NH2+2]CCN.NCCN.NCCN
|
3.1.0
|
NCCN.NCCN.NCC[NH2+][Sr][NH2+]CCN
|
2024.03.5
|
C(CN)N.C(CN)N.C(C[NH2][Sr][NH2]CCN)N
|
20240905
|
[
"CHARGE=2",
"PM7"
] |
Sr(II)N8(2+) (TAQNAA)
H=165.6 HR=PW91D
|
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MOPAC_3927/PM7_reference
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2024.03.5
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C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1=CC=C(C=C1)[S].C1=CC=C(C=C1)[S].[Sr]
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20240905
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,088.752112 |
kJ/mol
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MOPAC_3928/PM7_reference
|
Sr(II)O6I2 (FOGRUP)
| 3,928 | 0 | 1 |
COCCOC.COCCOC.COCCOC.[I].[I].[Sr]
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3.1.0
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COCCOC.COCCOC.COCCOC.I.I.[SrH2]
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2024.03.5
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COCCOC.COCCOC.COCCOC.[Sr].[I].[I]
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20240905
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[
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Sr(II)O6I2 (FOGRUP)
H=-384.7 HR=PW91D
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2024.03.5
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20240905
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MOPAC_3932/PM7_reference
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Sr(II)O8(2+) (POXKOC)
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3.1.0
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20240905
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MOPAC_3935/PM7_reference
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SSF2
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3.1.0
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2024.03.5
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F[S](F)[S]
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20240905
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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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20240905
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9,
10,
2,
9,
14,
1,
10,
22,
1,
10,
11,
1,
11,
23,
1,
11,
12,
2,
12,
24,
1,
12,
13,
1,
13,
14,
2,
13,
25,
1,
14,
26,
1
] | 223.25824 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 249.822456 |
kJ/mol
|
MOPAC_3938/PM7_reference
|
Strontium chloride
| 3,938 | 0 | 2 |
Cl[Sr]
|
3.1.0
|
Cl[SrH]
|
2024.03.5
|
Cl[Sr]
|
20240905
|
[
"PM7"
] |
Strontium chloride
H=-30.21 HR=WEPS1982
|
[
1,
2
] |
[
38,
17
] |
[
"Sr",
"Cl"
] |
[
0,
0,
0,
2.51200008392334,
0,
0
] |
[
1,
2,
1
] | -126.39864 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -145.235008 |
kJ/mol
|
MOPAC_3939/PM7_reference
|
Strontium di-hydroxide
| 3,939 | 0 | 1 |
O[Sr]O
|
3.1.0
|
O[Sr]O
|
2024.03.5
|
O[Sr]O
|
20240905
|
[
"SHIFT=10",
"RELSCF=0.01",
"ITRY=400",
"GEO-OK",
"PM7"
] |
Strontium di-hydroxide
H=-142.4 HR=JANAF86
|
[
1,
2,
3,
4,
5
] |
[
38,
8,
1,
8,
1
] |
[
"Sr",
"O",
"H",
"O",
"H"
] |
[
0,
0,
0,
1.8739999532699585,
0,
0,
2.7481000423431396,
0.0019000000320374966,
0,
-1.8739999532699585,
-0.00019999999494757503,
0.0024999999441206455,
-2.747999906539917,
0.002400000113993883,
0.006000000052154064
] |
[
1,
2,
1,
1,
4,
1,
2,
3,
1,
4,
5,
1
] | -595.8016 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -751.940112 |
kJ/mol
|
MOPAC_3940/PM7_reference
|
Strontium dibromide
| 3,940 | 0 | 1 |
Br[Sr]Br
|
3.1.0
|
Br[Sr]Br
|
2024.03.5
|
Br[Sr]Br
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Strontium dibromide
H=-97.3,3 HR=JANAF86
|
[
1,
2,
3
] |
[
35,
38,
35
] |
[
"Br",
"Sr",
"Br"
] |
[
0,
0,
0,
2.464099884033203,
0,
0,
4.928199768066406,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -407.1032 |
12.552
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -422.948008 |
kJ/mol
|
MOPAC_3941/PM7_reference
|
Strontium dichloride, cation
| 3,941 | 1 | 2 |
Cl[Sr][Cl+]
|
3.1.0
|
Cl[Sr]Cl
|
2024.03.5
|
Cl[Sr]Cl
|
20240905
|
[
"CHARGE=1",
"SYMMETRY",
"PM7"
] |
Strontium dichloride, cation
H=109.0 HR=WEPS1982
|
[
1,
2,
3
] |
[
17,
38,
17
] |
[
"Cl",
"Sr",
"Cl"
] |
[
0,
0,
0,
2.5378000736236572,
0,
0,
5.075699806213379,
0,
0.0006000000284984708
] |
[
1,
2,
1,
2,
3,
1
] | 456.056 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 540.978648 |
kJ/mol
|
MOPAC_3942/PM7_reference
|
Strontium dichloride
| 3,942 | 0 | 1 |
Cl[Sr]Cl
|
3.1.0
|
Cl[Sr]Cl
|
2024.03.5
|
Cl[Sr]Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Strontium dichloride
H=-116.1 HR=WEPS1982
|
[
1,
2,
3
] |
[
17,
38,
17
] |
[
"Cl",
"Sr",
"Cl"
] |
[
0,
0,
0,
2.465100049972534,
0,
0,
4.930300235748291,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -485.7624 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -456.532976 |
kJ/mol
|
MOPAC_3943/PM7_reference
|
Strontium difluoride
| 3,943 | 0 | 1 |
F[Sr]F
|
3.1.0
|
F[Sr]F
|
2024.03.5
|
F[Sr]F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Strontium difluoride
H=-182.7 HR=WEPS1982
|
[
1,
2,
3
] |
[
9,
38,
9
] |
[
"F",
"Sr",
"F"
] |
[
0,
0,
0,
1.7310999631881714,
0,
0,
3.4623000621795654,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -764.4168 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -872.539728 |
kJ/mol
|
MOPAC_3944/PM7_reference
|
Strontium diiodide
| 3,944 | 0 | 1 |
I[Sr]I
|
3.1.0
|
I[Sr]I
|
2024.03.5
|
[Sr](I)I
|
20240905
|
[
"PM7"
] |
Strontium diiodide
H=-65 HR=WEPS1982 I=10.0 IR=LLNBS82
|
[
1,
2,
3
] |
[
38,
53,
53
] |
[
"Sr",
"I",
"I"
] |
[
0,
0,
0,
2.892699956893921,
0,
0,
-2.892699956893921,
0,
-0.0003000000142492354
] |
[
1,
3,
1,
1,
2,
1
] | -271.96 | null |
WEPS1982
|
kJ/mol
| 10 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -241.044424 |
kJ/mol
|
MOPAC_3945/PM7_reference
|
Strontium fluoride
| 3,945 | 0 | 2 |
F[Sr]
|
3.1.0
|
F[SrH]
|
2024.03.5
|
F[Sr]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Strontium fluoride
H=-69. HR=WEPS1982
|
[
1,
2
] |
[
38,
9
] |
[
"Sr",
"F"
] |
[
0,
0,
0,
1.692199945449829,
0,
0
] |
[
1,
2,
1
] | -288.696 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -365.229728 |
kJ/mol
|
MOPAC_3946/PM7_reference
|
Strontium iodide
| 3,946 | 0 | 2 |
[Sr]I
|
3.1.0
|
[SrH]I
|
2024.03.5
|
[Sr]I
|
20240905
|
[
"GEO-OK",
"UHF",
"PM7"
] |
Strontium iodide
D=3.4964 DR=EKKT1985
|
[
1,
2
] |
[
38,
53
] |
[
"Sr",
"I"
] |
[
0,
0,
0,
3.018399953842163,
0,
0
] |
[
1,
2,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 3.4964 |
EKKT1985
|
D
| -57.304064 |
kJ/mol
|
MOPAC_3947/PM7_reference
|
Strontium monobromide
| 3,947 | 0 | 2 |
Br[Sr]
|
3.1.0
|
Br[SrH]
|
2024.03.5
|
Br[Sr]
|
20240905
|
[
"GEO-OK",
"FIELD=(0.1,0.2,0.3)",
"PM7"
] |
Strontium monobromide
H=-21.3 HR=JANAF86
|
[
1,
2
] |
[
38,
35
] |
[
"Sr",
"Br"
] |
[
0,
0,
0,
2.512399911880493,
0,
0
] |
[
1,
2,
1
] | -89.1192 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -147.0676 |
kJ/mol
|
MOPAC_3948/PM7_reference
|
Strontium oxide
| 3,948 | 0 | 1 |
O=[Sr]
|
3.1.0
|
O=[Sr]
|
2024.03.5
|
O=[Sr]
|
20240905
|
[
"SHIFT=10",
"RELSCF=0.01",
"ITRY=400",
"GEO-OK",
"PM7"
] |
Strontium oxide
H=-3.2 HR=JANAF86 D=8.9 DR=MCC1974
|
[
1,
2
] |
[
38,
8
] |
[
"Sr",
"O"
] |
[
0,
0,
0,
1.7851999998092651,
0,
0
] |
[
1,
2,
2
] | -13.3888 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | 8.9 |
MCC1974
|
D
| 0.702912 |
kJ/mol
|
MOPAC_3949/PM7_reference
|
Strontium sulfide
| 3,949 | 0 | 1 |
S=[Sr]
|
3.1.0
|
S=[Sr]
|
2024.03.5
|
S=[Sr]
|
20240905
|
[
"GNORM=5",
"PM7"
] |
Strontium sulfide
H=25.86 HR=JANAF86
|
[
1,
2
] |
[
38,
16
] |
[
"Sr",
"S"
] |
[
0,
0,
0,
2.3958001136779785,
0,
0
] |
[
1,
2,
2
] | 108.19824 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 36.220888 |
kJ/mol
|
MOPAC_3950/PM7_reference
|
Strontium, atom
| 3,950 | 0 | 1 |
[Sr]
|
3.1.0
|
[SrH2]
|
2024.03.5
|
[Sr]
|
20240905
|
[
"PM7"
] |
Strontium, atom
H=39.1 HR=CRC
|
[
1
] |
[
38
] |
[
"Sr"
] |
[
0,
0,
0
] |
[] | 163.5944 | null |
CRC
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 163.5944 |
kJ/mol
|
MOPAC_3951/PM7_reference
|
Strontium, cation
| 3,951 | 1 | 2 |
[Sr+]
|
3.1.0
|
[SrH2]
|
2024.03.5
|
[Sr]
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Strontium, cation
H=170.4 HR=MOORE
|
[
1
] |
[
38
] |
[
"Sr"
] |
[
0,
0,
0
] |
[] | 712.9536 | null |
MOORE
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 568.64744 |
kJ/mol
|
MOPAC_3952/PM7_reference
|
Strontium, dication
| 3,952 | 2 | 1 |
[Sr+2]
|
3.1.0
|
[SrH2]
|
2024.03.5
|
[Sr]
|
20240905
|
[
"CHARGE=2",
"PM7"
] |
Strontium, dication
H=427.9 HR=WEPS1982
|
[
1
] |
[
38
] |
[
"Sr"
] |
[
0,
0,
0
] |
[] | 1,790.3336 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1,600.371632 |
kJ/mol
|
MOPAC_3953/PM7_reference
|
Styrene
| 3,953 | 0 | 1 |
C=Cc1ccccc1
|
3.1.0
|
C=Cc1ccccc1
|
2024.03.5
|
C=CC1=CC=CC=C1
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Styrene
H=35.3,0.25 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.8029000759124756,
0,
0,
0.6996999979019165,
1.205399990081787,
0,
0.6996999979019165,
-1.205399990081787,
0,
2.0917999744415283,
1.2065000534057617,
0,
2.0917999744415283,
-1.2065000534057617,
0,
-1.0875999927520752,
0,
0,
0.15690000355243683,
2.148699998855591,
0,
0.15690000355243683,
-2.148699998855591,
0,
2.628499984741211,
2.1535000801086426,
0,
2.628499984741211,
-2.1535000801086426,
0,
4.264900207519531,
-0.04259999841451645,
-0.00019999999494757503,
5.0655999183654785,
1.0269999504089355,
0.012400000356137753,
4.6940999031066895,
-1.0499000549316406,
-0.011300000362098217,
6.1427998542785645,
0.9557999968528748,
0.012000000104308128,
4.718400001525879,
2.0480000972747803,
0.024399999529123306
] |
[
1,
3,
2,
1,
4,
1,
1,
7,
1,
2,
12,
1,
2,
5,
2,
2,
6,
1,
3,
5,
1,
3,
8,
1,
4,
6,
2,
4,
9,
1,
5,
10,
1,
6,
11,
1,
12,
14,
1,
12,
13,
2,
13,
15,
1,
13,
16,
1
] | 147.6952 |
1.046
|
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 155.284976 |
kJ/mol
|
MOPAC_3954/PM7_reference
|
Succinimide
| 3,954 | 0 | 1 |
O=C1CCC(=O)N1
|
3.1.0
|
O=C1CCC(=O)N1
|
2024.03.5
|
C1CC(=O)NC1=O
|
20240905
|
[
"PM7"
] |
Succinimide
H=-89.75 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
7,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1
] |
[
"N",
"C",
"C",
"C",
"C",
"O",
"O",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4111000299453735,
0,
0,
1.8889000415802002,
0,
1.440999984741211,
0.6114000082015991,
-0.001500000013038516,
2.2953999042510986,
-0.5382999777793884,
-0.0007999999797903001,
1.3043999671936035,
-1.7174999713897705,
-0.000699999975040555,
1.5242999792099,
2.064500093460083,
0,
-1.006100058555603,
-0.5591999888420105,
0.0003000000142492354,
-0.8374000191688538,
2.5288000106811523,
0.8817999958992004,
1.6342999935150146,
2.5302999019622803,
-0.8809000253677368,
1.6338000297546387,
0.5461000204086304,
0.8788999915122986,
2.9626998901367188,
0.5462999939918518,
-0.8838000297546387,
2.960099935531616
] |
[
1,
8,
1,
1,
2,
1,
1,
5,
1,
2,
7,
2,
2,
3,
1,
3,
10,
1,
3,
9,
1,
3,
4,
1,
4,
5,
1,
4,
12,
1,
4,
11,
1,
5,
6,
2
] | -375.514 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -381.128928 |
kJ/mol
|
MOPAC_3955/PM7_reference
|
Succinonitrile
| 3,955 | 0 | 1 |
N#CCCC#N
|
3.1.0
|
N#CCCC#N
|
2024.03.5
|
C(CC#N)C#N
|
20240905
|
[
"PM7"
] |
Succinonitrile
H=50.11 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10
] |
[
6,
6,
6,
1,
1,
1,
6,
1,
7,
7
] |
[
"C",
"C",
"C",
"H",
"H",
"H",
"C",
"H",
"N",
"N"
] |
[
0,
0,
0,
1.5398999452590942,
0,
0,
2.0415000915527344,
0,
1.3543000221252441,
1.9284000396728516,
-0.8870000243186951,
-0.5613999962806702,
1.9283000230789185,
0.8871999979019165,
-0.5612000226974487,
-0.3885999917984009,
0.887499988079071,
0.5605999827384949,
-0.5008000135421753,
-0.0006000000284984708,
-1.354599952697754,
-0.388700008392334,
-0.8867999911308289,
0.5616000294685364,
2.447000026702881,
0,
2.437000036239624,
-0.9049000144004822,
-0.0010999999940395355,
-2.437700033187866
] |
[
1,
7,
1,
1,
2,
1,
1,
6,
1,
1,
8,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1,
3,
9,
3,
7,
10,
3
] | 209.66024 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 203.90724 |
kJ/mol
|
MOPAC_3956/PM7_reference
|
Sulfur dibromide
| 3,956 | 0 | 1 |
BrSBr
|
3.1.0
|
BrSBr
|
2024.03.5
|
S(Br)Br
|
20240905
|
[
"UHF",
"PM7"
] |
Sulfur dibromide
H=-3.0 HR=BKK1977
|
[
1,
2,
3
] |
[
35,
16,
35
] |
[
"Br",
"S",
"Br"
] |
[
0,
0,
0,
2.2026000022888184,
0,
0,
2.7328999042510986,
0,
2.1377999782562256
] |
[
1,
2,
1,
2,
3,
1
] | -12.552 | null |
BKK1977
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 37.46772 |
kJ/mol
|
MOPAC_3957/PM7_reference
|
Sulfur dichloride
| 3,957 | 0 | 1 |
ClSCl
|
3.1.0
|
ClSCl
|
2024.03.5
|
S(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfur dichloride
H=-4.2 HR=JANAF86 I=9.7 IR=LLNBS82 D=.36 DR=MCC1974
|
[
1,
2,
3
] |
[
17,
16,
17
] |
[
"Cl",
"S",
"Cl"
] |
[
0,
0,
0,
2.021199941635132,
0,
0,
2.469399929046631,
0,
1.970900058746338
] |
[
1,
2,
1,
2,
3,
1
] | -17.5728 | null |
JANAF86
|
kJ/mol
| 9.7 | null |
LLNBS82
|
eV
| null | null | null | null | 0.36 |
MCC1974
|
D
| -6.732056 |
kJ/mol
|
MOPAC_3958/PM7_reference
|
Sulfur difluoride
| 3,958 | 0 | 1 |
FSF
|
3.1.0
|
FSF
|
2024.03.5
|
FSF
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfur difluoride
I=10.2 H=-70.9 IR=LLNBS82 HR=JANAF86 D=1.05 DR=WHSMC03
|
[
1,
2,
3
] |
[
9,
16,
9
] |
[
"F",
"S",
"F"
] |
[
0,
0,
0,
1.5744999647140503,
0,
0,
1.7753000259399414,
0,
1.5616999864578247
] |
[
1,
2,
1,
2,
3,
1
] | -296.6456 | null |
JANAF86
|
kJ/mol
| 10.2 | null |
LLNBS82
|
eV
| null | null | null | null | 1.05 |
WHSMC03
|
D
| -288.181368 |
kJ/mol
|
MOPAC_3959/PM7_reference
|
Sulfur dimer
| 3,959 | 0 | 3 |
[S]#[S]
|
3.1.0
|
[S+]#[S+]
|
2024.03.5
|
[S]#[S]
|
20240905
|
[
"OPEN(2,2)",
"TRIPLET",
"PM7"
] |
Sulfur dimer
H=30.8 HR=JANAF86
|
[
1,
2
] |
[
16,
16
] |
[
"S",
"S"
] |
[
0,
0,
0,
1.8229000568389893,
0,
0
] |
[
1,
2,
3
] | 128.8672 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 134.080464 |
kJ/mol
|
MOPAC_3960/PM7_reference
|
Sulfur dioxide
| 3,960 | 0 | 1 |
O=S=O
|
3.1.0
|
O=[S+2]=O
|
2024.03.5
|
O=S=O
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfur dioxide
H=-71.0 HR=JANAF86 I=12.3 D=1.575 IR=RDSH1977 DR=MCC1974
|
[
1,
2,
3
] |
[
8,
16,
8
] |
[
"O",
"S",
"O"
] |
[
0,
0,
0,
1.4183000326156616,
0,
0,
2.3046000003814697,
0,
1.1073999404907227
] |
[
1,
2,
2,
2,
3,
2
] | -297.064 | null |
JANAF86
|
kJ/mol
| 12.3 | null |
RDSH1977
|
eV
| null | null | null | null | 1.575 |
MCC1974
|
D
| -272.788432 |
kJ/mol
|
MOPAC_3961/PM7_reference
|
Sulfur fluoride
| 3,961 | 0 | 2 |
F[S]
|
3.1.0
|
F[S-]
|
2024.03.5
|
F[S]
|
20240905
|
[
"PM7"
] |
Sulfur fluoride
I=10.0 H=-4.1 HR=JANAF86 IR=LLNBS82
|
[
1,
2
] |
[
16,
9
] |
[
"S",
"F"
] |
[
0,
0,
0,
1.5556000471115112,
0,
0
] |
[
1,
2,
1
] | -17.1544 | null |
JANAF86
|
kJ/mol
| 10 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -10.16712 |
kJ/mol
|
MOPAC_3962/PM7_reference
|
Sulfur hexachloride
| 3,962 | 0 | 1 |
ClS(Cl)(Cl)(Cl)(Cl)Cl
|
3.1.0
|
Cl[S+4](Cl)(Cl)(Cl)(Cl)Cl
|
2024.03.5
|
S(Cl)(Cl)(Cl)(Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfur hexachloride
H=21.9 HR=WSHC2003
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
17,
16,
17,
17,
17,
17,
17
] |
[
"Cl",
"S",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.10509991645813,
0,
0,
2.10509991645813,
0,
2.10509991645813,
4.21019983291626,
0,
0,
2.10509991645813,
0,
-2.10509991645813,
2.10509991645813,
-2.10509991645813,
0,
2.10509991645813,
2.10509991645813,
0
] |
[
1,
2,
1,
2,
5,
1,
2,
7,
1,
2,
4,
1,
2,
6,
1,
2,
3,
1
] | 91.6296 | null |
WSHC2003
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 25.225336 |
kJ/mol
|
MOPAC_3963/PM7_reference
|
Sulfur hexafluoride
| 3,963 | 0 | 1 |
FS(F)(F)(F)(F)F
|
3.1.0
|
F[S+4](F)(F)(F)(F)F
|
2024.03.5
|
FS(F)(F)(F)(F)F
|
20240905
|
[
"PULAY",
"SYMMETRY",
"PM7"
] |
Sulfur hexafluoride
H=-291.4 HR=JANAF86 I=15.7 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
9,
16,
9,
9,
9,
9,
9
] |
[
"F",
"S",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5550999641418457,
0,
0,
1.5550999641418457,
0,
1.5550999641418457,
3.1101999282836914,
0,
0,
1.5550999641418457,
0,
-1.5550999641418457,
1.5550999641418457,
-1.5550999641418457,
0,
1.5550999641418457,
1.5550999641418457,
0
] |
[
1,
2,
1,
2,
5,
1,
2,
7,
1,
2,
4,
1,
2,
6,
1,
2,
3,
1
] | -1,219.2176 | null |
JANAF86
|
kJ/mol
| 15.7 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -1,219.125552 |
kJ/mol
|
MOPAC_3964/PM7_reference
|
Sulfur monoxide (triplet)
| 3,964 | 0 | 3 |
O=S
|
3.1.0
|
O=S
|
2024.03.5
|
O=S
|
20240905
|
[
"OPEN(2,2)",
"TRIPLET",
"PM7"
] |
Sulfur monoxide (triplet)
H=1.2 HR=JANAF86
|
[
1,
2
] |
[
8,
16
] |
[
"O",
"S"
] |
[
0,
0,
0,
1.4575999975204468,
0,
0
] |
[
1,
2,
2
] | 5.0208 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1.363984 |
kJ/mol
|
MOPAC_3965/PM7_reference
|
Sulfur nitride
| 3,965 | 0 | 2 |
N#[S]
|
3.1.0
|
N#[S+]
|
2024.03.5
|
N#[S]
|
20240905
|
[
"PM7"
] |
Sulfur nitride
I=8.87 IR=LLNBS82
|
[
1,
2
] |
[
16,
7
] |
[
"S",
"N"
] |
[
0,
0,
0,
1.4987000226974487,
0,
0
] |
[
1,
2,
3
] | null | null | null | null | 8.87 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 333.104976 |
kJ/mol
|
MOPAC_3966/PM7_reference
|
Sulfur pentachloride
| 3,966 | 0 | 2 |
Cl[S](Cl)(Cl)(Cl)Cl
|
3.1.0
|
Cl[S+3](Cl)(Cl)(Cl)Cl
|
2024.03.5
|
[S](Cl)(Cl)(Cl)(Cl)Cl
|
20240905
|
[
"PM7"
] |
Sulfur pentachloride
HR=WHSMC03 H=-8.6
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
17,
17,
17,
17,
17
] |
[
"S",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.0748000144958496,
0,
0,
0.00009999999747378752,
0,
-2.1050000190734863,
-1.0332000255584717,
1.7990000247955322,
-0.0008999999845400453,
-0.00019999999494757503,
0.002400000113993883,
2.1048998832702637,
-1.0413999557495117,
-1.7944999933242798,
0.003100000089034438
] |
[
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
6,
1,
1,
5,
1
] | -35.9824 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -5.351336 |
kJ/mol
|
MOPAC_3967/PM7_reference
|
Sulfur pentafluoride, anion
| 3,967 | -1 | 1 |
F[S-](F)(F)(F)F
|
3.1.0
|
F[S+3](F)(F)(F)F
|
2024.03.5
|
F[S](F)(F)(F)F
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
Sulfur pentafluoride, anion
H=-291.0 HR=LM1985
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
9,
9,
9,
9,
9
] |
[
"S",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.6484999656677246,
0,
0,
0.18379999697208405,
0,
-1.6390000581741333,
-1.6075999736785889,
-0.0006000000284984708,
-0.3644999861717224,
0.01979999989271164,
1.638200044631958,
-0.1817999929189682,
0.020600000396370888,
-1.638200044631958,
-0.18140000104904175
] |
[
1,
3,
1,
1,
4,
1,
1,
5,
1,
1,
6,
1,
1,
2,
1
] | -1,217.544 | null |
LM1985
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,187.9422 |
kJ/mol
|
MOPAC_3968/PM7_reference
|
Sulfur pentafluoride
| 3,968 | 0 | 2 |
F[S](F)(F)(F)F
|
3.1.0
|
F[S+3](F)(F)(F)F
|
2024.03.5
|
F[S](F)(F)(F)F
|
20240905
|
[
"OPEN(1,1)",
"PM7"
] |
Sulfur pentafluoride
H=-217.1 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
9,
9,
9,
9,
9
] |
[
"S",
"F",
"F",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5463000535964966,
0,
0,
0,
0,
-1.586899995803833,
-1.5463000535964966,
0,
0,
0,
1.3743000030517578,
0.7935000061988831,
0,
-1.374400019645691,
0.7932999730110168
] |
[
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
6,
1,
1,
5,
1
] | -908.3464 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -870.715504 |
kJ/mol
|
MOPAC_3969/PM7_reference
|
Sulfur tetrachloride
| 3,969 | 0 | 1 |
ClS(Cl)(Cl)Cl
|
3.1.0
|
Cl[S+2](Cl)(Cl)Cl
|
2024.03.5
|
S(Cl)(Cl)(Cl)Cl
|
20240905
|
[
"PM7"
] |
Sulfur tetrachloride
H=-0.7 HR=WHSMC03
|
[
1,
2,
3,
4,
5
] |
[
16,
17,
17,
17,
17
] |
[
"S",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.058000087738037,
0,
0,
-0.6863999962806702,
0,
-1.9401999711990356,
-0.6865000128746033,
1.679900050163269,
0.9704999923706055,
-0.6858999729156494,
-1.680799961090088,
0.9695000052452087
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1
] | -2.9288 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -33.09544 |
kJ/mol
|
MOPAC_3970/PM7_reference
|
Sulfur tetrafluoride
| 3,970 | 0 | 1 |
FS(F)(F)F
|
3.1.0
|
F[S+2](F)(F)F
|
2024.03.5
|
FS(F)(F)F
|
20240905
|
[
"PM7"
] |
Sulfur tetrafluoride
I=12.05 H=-182.4 HR=JANAF86 IR=LLNBS82
|
[
1,
2,
3,
4,
5
] |
[
9,
16,
9,
9,
9
] |
[
"F",
"S",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5318000316619873,
0,
0,
3.0636000633239746,
0,
0.00009999999747378752,
1.5319000482559204,
1.3454999923706055,
-0.8769000172615051,
1.5319000482559204,
-0.9882000088691711,
-1.2660000324249268
] |
[
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1
] | -763.1616 | null |
JANAF86
|
kJ/mol
| 12.05 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -751.559368 |
kJ/mol
|
MOPAC_3971/PM7_reference
|
Sulfur tetramer
| 3,971 | 0 | 1 |
S1SSS1
|
3.1.0
|
S1SSS1
|
2024.03.5
|
S1SSS1
|
20240905
|
[
"UHF",
"PM7"
] |
Sulfur tetramer
HWT=0.5 H=32.7 HR=WEPS1982
|
[
1,
2,
3,
4
] |
[
16,
16,
16,
16
] |
[
"S",
"S",
"S",
"S"
] |
[
0,
0,
0,
2.9791998863220215,
0,
0,
1.4886000156402588,
0,
1.4972000122070312,
1.4902000427246094,
-0.003599999938160181,
-1.4974000453948975
] |
[
1,
4,
1,
1,
3,
1,
2,
4,
1,
2,
3,
1
] | 136.8168 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 206.14568 |
kJ/mol
|
MOPAC_3972/PM7_reference
|
Sulfur trichloride
| 3,972 | 0 | 2 |
Cl[S](Cl)Cl
|
3.1.0
|
Cl[S+](Cl)Cl
|
2024.03.5
|
[S](Cl)(Cl)Cl
|
20240905
|
[
"PM7"
] |
Sulfur trichloride
H=8.8 HR=WHSMC03
|
[
1,
2,
3,
4
] |
[
16,
17,
17,
17
] |
[
"S",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.0220000743865967,
0,
0,
-0.7795000076293945,
0,
-1.8660000562667847,
-0.7828999757766724,
1.4509999752044678,
1.1715999841690063
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | 36.8192 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -37.806624 |
kJ/mol
|
MOPAC_3973/PM7_reference
|
Sulfur trifluoride
| 3,973 | 0 | 2 |
F[S](F)F
|
3.1.0
|
F[S+](F)F
|
2024.03.5
|
F[S](F)F
|
20240905
|
[
"PM7"
] |
Sulfur trifluoride
HR=WHSMC03 H=-120.2
|
[
1,
2,
3,
4
] |
[
16,
9,
9,
9
] |
[
"S",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.6154999732971191,
0,
0,
0.039799999445676804,
0,
-1.5148999691009521,
0.039799999445676804,
0.003100000089034438,
1.5148999691009521
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -502.9168 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -482.486328 |
kJ/mol
|
MOPAC_3974/PM7_reference
|
Sulfur trioxide
| 3,974 | 0 | 1 |
O=S(=O)=O
|
3.1.0
|
O=[S+4](=O)=O
|
2024.03.5
|
O=S(=O)=O
|
20240905
|
[
"PULAY",
"SYMMETRY",
"PM7"
] |
Sulfur trioxide
H=-94.6 HR=JANAF86 I=11.0 IR=RDSH1977
|
[
1,
2,
3,
4
] |
[
8,
16,
8,
8
] |
[
"O",
"S",
"O",
"O"
] |
[
0,
0,
0,
1.4226000308990479,
0,
0,
2.1338000297546387,
0,
1.2319999933242798,
2.1338000297546387,
0,
-1.2319999933242798
] |
[
1,
2,
2,
2,
4,
2,
2,
3,
2
] | -395.8064 | null |
JANAF86
|
kJ/mol
| 11 | null |
RDSH1977
|
eV
| null | null | null | null | null | null | null | -424.462616 |
kJ/mol
|
MOPAC_3975/PM7_reference
|
Sulfur, anion
| 3,975 | -1 | 2 |
[S-]
|
3.1.0
|
[S-2]
|
2024.03.5
|
[S]
|
20240905
|
[
"OPEN(5,3)",
"CHARGE=-1",
"PM7"
] |
Sulfur, anion
H=16.77 HR=JANAF86
|
[
1
] |
[
16
] |
[
"S"
] |
[
0,
0,
0
] |
[] | 70.16568 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 21.71496 |
kJ/mol
|
MOPAC_3976/PM7_reference
|
Sulfur, atom
| 3,976 | 0 | 1 |
[S]
|
3.1.0
|
[S-2]
|
2024.03.5
|
[S]
|
20240905
|
[
"OPEN(6,4)",
"MECI",
"PM7"
] |
Sulfur, atom
H=66.4 HR=CRC
|
[
1
] |
[
16
] |
[
"S"
] |
[
0,
0,
0
] |
[] | 277.8176 | null |
CRC
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 277.8176 |
kJ/mol
|
MOPAC_3977/PM7_reference
|
Sulfur, cation
| 3,977 | 1 | 2 |
[S+]
|
3.1.0
|
[S-2]
|
2024.03.5
|
[S]
|
20240905
|
[
"CHARGE=1",
"OPEN(3,3)",
"SCFCRT=1.D-3",
"PM7"
] |
Sulfur, cation
HR=NIST H=305.3
|
[
1
] |
[
16
] |
[
"S"
] |
[
0,
0,
0
] |
[] | 1,277.3752 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1,174.05132 |
kJ/mol
|
MOPAC_3978/PM7_reference
|
Sulfur, hexamer
| 3,978 | 0 | 1 |
S1SSSSS1
|
3.1.0
|
S1SSSSS1
|
2024.03.5
|
S1SSSSS1
|
20240905
|
[
"PM7"
] |
Sulfur, hexamer
HR=WHSMC03 H=24.4
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
16,
16,
16,
16,
16
] |
[
"S",
"S",
"S",
"S",
"S",
"S"
] |
[
0,
0,
0,
2.041599988937378,
0,
0,
2.644200086593628,
0,
1.9496999979019165,
2.0601000785827637,
1.7798999547958374,
2.761199951171875,
0.017100000753998756,
1.795799970626831,
2.7614998817443848,
-0.5981000065803528,
1.7752000093460083,
0.8154000043869019
] |
[
1,
2,
1,
1,
6,
1,
2,
3,
1,
3,
4,
1,
4,
5,
1,
5,
6,
1
] | 102.0896 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 103.800856 |
kJ/mol
|
MOPAC_3979/PM7_reference
|
Sulfur, pentamer
| 3,979 | 0 | 1 |
s1ssss1
|
3.1.0
|
s1ssss1
|
2024.03.5
|
S1SSSS1
|
20240905
|
[
"PM7"
] |
Sulfur, pentamer
HR=WHSMC03 H=26.1
|
[
1,
2,
3,
4,
5
] |
[
16,
16,
16,
16,
16
] |
[
"S",
"S",
"S",
"S",
"S"
] |
[
0,
0,
0,
2.06030011177063,
0,
0,
2.5866000652313232,
0,
2.0288000106811523,
0.784500002861023,
0.025599999353289604,
3.028700113296509,
-0.43970000743865967,
1.0247000455856323,
1.72160005569458
] |
[
1,
2,
1,
1,
5,
1,
2,
3,
1,
3,
4,
1,
4,
5,
1
] | 109.2024 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 137.8628 |
kJ/mol
|
MOPAC_3980/PM7_reference
|
Sulfur, tetramer (open chain)
| 3,980 | 0 | 3 |
[S]S#S[S]
|
3.1.0
|
[S-][S+2]#[S+2][S-]
|
2024.03.5
|
[S]S#S[S]
|
20240905
|
[
"UHF",
"TRIPLET",
"PM7"
] |
Sulfur, tetramer (open chain)
H=34.8 HR=WHSMC03
|
[
1,
2,
3,
4
] |
[
16,
16,
16,
16
] |
[
"S",
"S",
"S",
"S"
] |
[
0,
0,
0,
1.8167999982833862,
0,
0,
3.5803000926971436,
0,
0.00009999999747378752,
5.39900016784668,
0.0010000000474974513,
-0.002300000051036477
] |
[
1,
2,
1,
2,
3,
3,
3,
4,
1
] | 145.6032 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 205.346536 |
kJ/mol
|
MOPAC_3981/PM7_reference
|
Sulfur, trimer (open chain)
| 3,981 | 0 | 3 |
[S]S#[S]
|
3.1.0
|
[S+]#[S+2][S-]
|
2024.03.5
|
[S]#S[S]
|
20240905
|
[
"UHF",
"TRIPLET",
"PM7"
] |
Sulfur, trimer (open chain)
HR=WHSMC03 H=33.9
|
[
1,
2,
3
] |
[
16,
16,
16
] |
[
"S",
"S",
"S"
] |
[
0,
0,
0,
1.7718000411987305,
0,
0,
3.543299913406372,
0,
0.004600000102072954
] |
[
1,
2,
1,
2,
3,
3
] | 141.8376 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 134.093016 |
kJ/mol
|
MOPAC_3982/PM7_reference
|
Sulfuric acid
| 3,982 | 0 | 1 |
[O]S(O)(O)[O]
|
3.1.0
|
[O-][S+2]([O-])(O)O
|
2024.03.5
|
OS(O)([O])[O]
|
20240905
|
[
"PULAY",
"PM7"
] |
Sulfuric acid
H=-175.7 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
16,
8,
8,
8,
8,
1,
1
] |
[
"S",
"O",
"O",
"O",
"O",
"H",
"H"
] |
[
0,
0,
0,
1.6411999464035034,
0,
0,
-0.2468000054359436,
0,
-1.6232999563217163,
-0.40880000591278076,
1.2610000371932983,
0.5340999960899353,
-0.46560001373291016,
-1.2634999752044678,
0.4794999957084656,
2.0743000507354736,
0.8675000071525574,
0.061900001019239426,
-0.37130001187324524,
-0.8682000041007996,
-2.0413999557495117
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
6,
1,
3,
7,
1
] | -735.1288 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -744.220632 |
kJ/mol
|
MOPAC_3983/PM7_reference
|
Sulfuryl chloride
| 3,983 | 0 | 1 |
ClS(=O)(=O)Cl
|
3.1.0
|
O=[S+4](=O)(Cl)Cl
|
2024.03.5
|
O=S(=O)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfuryl chloride
H=-86.2 HR=JANAF86 I=12.4 IR=LLNBS82 S=74.55 CP=18.40
|
[
1,
2,
3,
4,
5
] |
[
16,
17,
17,
8,
8
] |
[
"S",
"Cl",
"Cl",
"O",
"O"
] |
[
2,
2,
0,
0.44510000944137573,
3.315999984741211,
0,
3.5548999309539795,
3.315999984741211,
0,
2,
1.3329999446868896,
1.2517000436782837,
2,
1.3329999446868896,
-1.2517000436782837
] |
[
1,
5,
2,
1,
2,
1,
1,
3,
1,
1,
4,
2
] | -360.6608 | null |
JANAF86
|
kJ/mol
| 12.4 | null |
LLNBS82
|
eV
| 311.9172 |
J/mol/K
| 76.9856 |
J/mol/K
| null | null | null | -348.58996 |
kJ/mol
|
MOPAC_3984/PM7_reference
|
Sulfuryl fluoride
| 3,984 | 0 | 1 |
FS(=O)(=O)F
|
3.1.0
|
O=[S+4](=O)(F)F
|
2024.03.5
|
O=S(=O)(F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Sulfuryl fluoride
H=-181.3 HR=JANAF86 I=13.04 IR=LLNBS82 S=67.88 CP=15.77
|
[
1,
2,
3,
4,
5
] |
[
16,
9,
9,
8,
8
] |
[
"S",
"F",
"F",
"O",
"O"
] |
[
2,
2,
0,
0.8644999861717224,
3.0267999172210693,
0,
3.135499954223633,
3.0267999172210693,
0,
2,
1.3420000076293945,
1.2553999423980713,
2,
1.3420000076293945,
-1.2553999423980713
] |
[
1,
5,
2,
1,
2,
1,
1,
3,
1,
1,
4,
2
] | -758.5592 | null |
JANAF86
|
kJ/mol
| 13.04 | null |
LLNBS82
|
eV
| 284.00992 |
J/mol/K
| 65.98168 |
J/mol/K
| null | null | null | -760.395976 |
kJ/mol
|
MOPAC_3985/PM7_reference
|
t-Butanol
| 3,985 | 0 | 1 |
CC(O)(C)C
|
3.1.0
|
CC(C)(C)O
|
2024.03.5
|
CC(C)(C)O
|
20240905
|
[
"PM7"
] |
t-Butanol
H=-74.7 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"O",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4204000234603882,
0,
0,
1.782099962234497,
1.4866000413894653,
0,
1.916599988937378,
-0.7091000080108643,
1.2654000520706177,
1.9164999723434448,
-0.7089999914169312,
-1.2654999494552612,
2.8638999462127686,
1.6390999555587769,
0.0005000000237487257,
1.3603999614715576,
1.9891999959945679,
-0.8799999952316284,
1.3595999479293823,
1.9895000457763672,
0.8794000148773193,
3.0062999725341797,
-0.6567000150680542,
1.3509999513626099,
1.4879000186920166,
-0.24250000715255737,
2.161400079727173,
1.6305999755859375,
-1.764799952507019,
1.279099941253662,
3.0060999393463135,
-0.6563000082969666,
-1.351199984550476,
1.6308000087738037,
-1.764799952507019,
-1.279099941253662,
1.4876999855041504,
-0.2425999939441681,
-2.1614999771118164,
-0.35429999232292175,
-0.9053999781608582,
-0.00039999998989515007
] |
[
1,
15,
1,
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -312.5448 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -312.720528 |
kJ/mol
|
MOPAC_3986/PM7_reference
|
t-Butyl acetate
| 3,986 | 0 | 1 |
CC(=O)OC(C)(C)C
|
3.1.0
|
CC(=O)OC(C)(C)C
|
2024.03.5
|
CC(=O)OC(C)(C)C
|
20240905
|
[
"PM7"
] |
t-Butyl acetate
H=-123.4 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"O",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5250999927520752,
0,
0,
-0.5882999897003174,
0,
-1.4067000150680542,
-0.5654000043869019,
-1.1438000202178955,
0.8511999845504761,
-0.47920000553131104,
1.1536999940872192,
0.7210000157356262,
-0.20419999957084656,
2.4058001041412354,
0.30399999022483826,
0.44369998574256897,
2.669800043106079,
-0.6761000156402588,
-0.8295999765396118,
3.3815999031066895,
1.248900055885315,
1.9256000518798828,
0.8202000260353088,
-0.614799976348877,
1.924299955368042,
0.1315000057220459,
1.0118999481201172,
1.924399971961975,
-0.9362999796867371,
-0.40230000019073486,
-1.6763999462127686,
0.1265999972820282,
-1.385599970817566,
-0.1768999993801117,
0.8212000131607056,
-2.013000011444092,
-0.3675999939441681,
-0.9355999827384949,
-1.9306000471115112,
-0.20250000059604645,
-1.0831999778747559,
1.8844000101089478,
-1.6601999998092651,
-1.1009999513626099,
0.8939999938011169,
-0.27649998664855957,
-2.11680006980896,
0.44369998574256897,
-1.9214999675750732,
3.251499891281128,
1.2903000116348267,
-0.45089998841285706,
3.2439000606536865,
2.2727999687194824,
-0.6169999837875366,
4.415599822998047,
0.9381999969482422
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
9,
1,
2,
11,
1,
2,
10,
1,
3,
13,
1,
3,
14,
1,
3,
12,
1,
4,
17,
1,
4,
16,
1,
4,
15,
1,
5,
6,
1,
6,
7,
2,
6,
8,
1,
8,
20,
1,
8,
18,
1,
8,
19,
1
] | -516.3056 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -507.632168 |
kJ/mol
|
MOPAC_3987/PM7_reference
|
t-Butyl ethyl ketone
| 3,987 | 0 | 1 |
CCC(=O)C(C)(C)C
|
3.1.0
|
CCC(=O)C(C)(C)C
|
2024.03.5
|
CCC(=O)C(C)(C)C
|
20240905
|
[
"PM7"
] |
t-Butyl ethyl ketone
H=-75 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,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5108000040054321,
0,
0,
2.058000087738037,
0,
1.423200011253357,
-0.7229999899864197,
-0.0038999998942017555,
-1.3528000116348267,
-0.3262999951839447,
1.2510000467300415,
-2.138400077819824,
-0.335999995470047,
-1.269700050354004,
-2.1259000301361084,
-2.235599994659424,
0.004000000189989805,
-1.1028000116348267,
-0.6262000203132629,
0.003100000089034438,
1.029099941253662,
1.8854000568389893,
-0.8830000162124634,
-0.5554999709129333,
1.8844000101089478,
0.8848000168800354,
-0.5537999868392944,
1.715000033378601,
0.8817999958992004,
1.9811999797821045,
1.7059999704360962,
-0.8759999871253967,
1.9847999811172485,
3.1522998809814453,
-0.00570000009611249,
1.4359999895095825,
-0.5246000289916992,
2.1635000705718994,
-1.5633000135421753,
0.7318000197410583,
1.2490999698638916,
-2.4182000160217285,
-0.9035999774932861,
1.3257999420166016,
-3.068700075149536,
0.723800003528595,
-1.2826999425888062,
-2.3987998962402344,
-0.5453000068664551,
-2.1747000217437744,
-1.5425000190734863,
-0.9100000262260437,
-1.3473000526428223,
-3.0576999187469482,
-2.5462000370025635,
-0.869700014591217,
-0.5151000022888184,
-2.538599967956543,
0.8871999979019165,
-0.5254999995231628,
-2.801300048828125,
0.0010000000474974513,
-2.0387001037597656
] |
[
1,
4,
1,
1,
2,
1,
1,
8,
2,
2,
9,
1,
2,
10,
1,
2,
3,
1,
3,
13,
1,
3,
11,
1,
3,
12,
1,
4,
5,
1,
4,
6,
1,
4,
7,
1,
5,
16,
1,
5,
15,
1,
5,
14,
1,
6,
19,
1,
6,
17,
1,
6,
18,
1,
7,
22,
1,
7,
21,
1,
7,
20,
1
] | -313.8 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -310.528112 |
kJ/mol
|
MOPAC_3988/PM7_reference
|
t-Butyl isopropyl ether
| 3,988 | 0 | 1 |
CC(OC(C)(C)C)C
|
3.1.0
|
CC(C)OC(C)(C)C
|
2024.03.5
|
CC(C)OC(C)(C)C
|
20240905
|
[
"PM7"
] |
t-Butyl isopropyl ether
H=-85.5 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
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0.21690000593662262,
1.190600037574768,
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0.48890000581741333,
0.03420000150799751,
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1.2467000484466553,
0.12359999865293503,
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1.3693000078201294,
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1.1612999439239502,
0.8851000070571899,
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1.0176000595092773,
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0.7864999771118164,
2.1242001056671143,
0.5138000249862671,
2.7314999103546143,
1.973099946975708,
-0.6525999903678894,
3.6542999744415283,
1.0305999517440796,
-0.9980000257492065,
3.27839994430542,
2.729599952697754,
-2.872299909591675,
2.523900032043457,
0.28189998865127563,
-3.1984000205993652,
0.8615999817848206,
0.7616000175476074,
-3.2546000480651855,
2.1577000617980957,
1.9752000570297241
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[
1,
4,
1,
1,
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1,
1,
2,
1,
1,
3,
1,
2,
10,
1,
2,
11,
1,
2,
9,
1,
3,
14,
1,
3,
12,
1,
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1,
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19,
1,
7,
21,
1,
8,
22,
1,
8,
23,
1,
8,
24,
1
] | -357.732 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -350.167328 |
kJ/mol
|
MOPAC_3989/PM7_reference
|
t-Butyl lithium
| 3,989 | 0 | 1 |
[Li]C(C)(C)C
|
3.1.0
|
[Li]C(C)(C)C
|
2024.03.5
|
[Li]C(C)(C)C
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
t-Butyl lithium
D=6.33 DR=AKF1993 H=21.2 HR=SLW1991
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
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[
3,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Li",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
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0,
0,
2.4119999408721924,
1.4472999572753906,
0,
2.4119999408721924,
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1.2533999681472778,
2.4119999408721924,
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3.5113000869750977,
1.5194000005722046,
0,
2.0736000537872314,
1.98989999294281,
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2.0736000537872314,
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0.8885999917984009,
3.5113000869750977,
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2.0736000537872314,
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2.16759991645813,
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-1.2790000438690186,
2.0736000537872314,
-0.22540000081062317,
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[
1,
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5,
1,
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2,
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1,
3,
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11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | 88.7008 | null |
SLW1991
|
kJ/mol
| null | null | null | null | null | null | null | null | 6.33 |
AKF1993
|
D
| 0.43932 |
kJ/mol
|
MOPAC_3990/PM7_reference
|
t-Butyl methyl ether
| 3,990 | 0 | 1 |
COC(C)(C)C
|
3.1.0
|
COC(C)(C)C
|
2024.03.5
|
CC(C)(C)OC
|
20240905
|
[
"PM7"
] |
t-Butyl methyl ether
H=-67.8 HR=G3-99
|
[
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,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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2.5308001041412354,
0.7968999743461609,
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3.0653998851776123
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[
1,
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1,
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13,
1,
5,
6,
1,
6,
17,
1,
6,
16,
1,
6,
18,
1
] | -283.6752 | null |
G3-99
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -285.319512 |
kJ/mol
|
MOPAC_3991/PM7_reference
|
t-Butyl nitrite
| 3,991 | 0 | 1 |
[O][N]OC(C)(C)C
|
3.1.0
|
CC(C)(C)O[N-][O-]
|
2024.03.5
|
CC(C)(C)O[N][O]
|
20240905
|
[
"PM7"
] |
t-Butyl nitrite
H=-41.0 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
8,
7,
8,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
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"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
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0,
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0,
1.364799976348877,
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2.0803000926971436,
2.057300090789795,
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3.1826999187469482,
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0.7971000075340271,
0.6409000158309937,
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0.15209999680519104,
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2.105799913406372,
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2.094899892807007,
1.3282999992370605,
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1.7380000352859497,
2.1721999645233154,
0.0949999988079071,
1.8028000593185425,
1.5091999769210815,
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[
1,
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1,
2,
1,
1,
10,
1,
1,
6,
1,
2,
8,
1,
2,
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1,
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3,
1,
3,
4,
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4,
5,
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8,
11,
1,
8,
12,
1,
9,
16,
1,
9,
14,
1,
9,
15,
1
] | -171.544 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -180.029152 |
kJ/mol
|
MOPAC_3992/PM7_reference
|
t-Butylamine
| 3,992 | 0 | 1 |
CC(N)(C)C
|
3.1.0
|
CC(C)(C)N
|
2024.03.5
|
CC(C)(C)N
|
20240905
|
[
"PM7"
] |
t-Butylamine
H=-28.9 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
6,
1,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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1.5306999683380127,
0.004100000020116568,
0.018699999898672104,
2.0385000705718994,
1.4565999507904053,
0.0034000000450760126,
3.135699987411499,
1.4788000583648682,
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2.038100004196167,
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1.2768000364303589,
2.091900110244751,
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1.7246999740600586,
1.9960999488830566,
0.901199996471405,
1.6691999435424805,
2.0067999362945557,
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0.00839999970048666,
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0.5005999803543091,
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0.5078999996185303,
0.8781999945640564,
1.7265000343322754,
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2.1874001026153564,
3.135200023651123,
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1.273800015449524,
1.6669000387191772,
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1.3305000066757202,
1.8305000066757202,
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-2.02839994430542,
1.8288999795913696,
-1.658400058746338,
-1.2010999917984009
] |
[
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,
16,
1
] | -120.9176 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -101.240248 |
kJ/mol
|
MOPAC_3993/PM7_reference
|
t-Butyldifluoroamine
| 3,993 | 0 | 1 |
FN(C(C)(C)C)F
|
3.1.0
|
CC(C)(C)N(F)F
|
2024.03.5
|
CC(C)(C)N(F)F
|
20240905
|
[
"PM7"
] |
t-Butyldifluoroamine
H=-46.0 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
6,
6,
7,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"N",
"F",
"F",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5378999710083008,
0,
0,
2.072000026702881,
0,
1.4357000589370728,
2.058199882507324,
1.229200005531311,
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1.9422999620437622,
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1.6067999601364136,
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3.312299966812134,
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0.9409000277519226,
0.4056999981403351,
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0.6065000295639038,
1.75600004196167,
0.9077000021934509,
1.965399980545044,
3.1672000885009766,
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1.4759000539779663,
1.7034000158309937,
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2.0199999809265137,
1.6819000244140625,
2.154099941253662,
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1.7338000535964966,
1.2165000438690186,
-1.8122999668121338,
3.152400016784668,
1.2913000583648682,
-0.7620999813079834
] |
[
1,
8,
1,
1,
2,
1,
1,
9,
1,
1,
10,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
3,
12,
1,
3,
11,
1,
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13,
1,
4,
15,
1,
4,
16,
1,
4,
14,
1,
5,
7,
1,
5,
6,
1
] | -192.464 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -150.18468 |
kJ/mol
|
MOPAC_3994/PM7_reference
|
t-Butylmalononitrile
| 3,994 | 0 | 1 |
N#CC(C(C)(C)C)C#N
|
3.1.0
|
CC(C)(C)C(C#N)C#N
|
2024.03.5
|
CC(C)(C)C(C#N)C#N
|
20240905
|
[
"PM7"
] |
t-Butylmalononitrile
H=30.29 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
] |
[
6,
6,
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"C",
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"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
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0,
0,
2.0618999004364014,
0,
1.4342000484466553,
2.0495998859405518,
1.226199984550476,
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2.0253000259399414,
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3.4753000736236572,
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[
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6,
1,
5,
8,
1,
6,
7,
3,
8,
9,
3
] | 126.73336 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 140.933856 |
kJ/mol
|
MOPAC_3995/PM7_reference
|
t-Butylnitrile
| 3,995 | 0 | 1 |
N#CC(C)(C)C
|
3.1.0
|
CC(C)(C)C#N
|
2024.03.5
|
CC(C)(C)C#N
|
20240905
|
[
"PM7"
] |
t-Butylnitrile
H=-0.79 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,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
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[
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3,
10,
1,
4,
15,
1,
4,
14,
1,
4,
13,
1,
5,
6,
3
] | -3.30536 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 6.137928 |
kJ/mol
|
MOPAC_3996/PM7_reference
|
t-Butyltrimethylgermane
| 3,996 | 0 | 1 |
C[Ge](C(C)(C)C)(C)C
|
3.1.0
|
CC(C)(C)[Ge](C)(C)C
|
2024.03.5
|
CC(C)(C)[Ge](C)(C)C
|
20240905
|
[
"PULAY",
"SHIFT=30",
"PM7"
] |
t-Butyltrimethylgermane
H=-55.7 HR=BLPP1972 I=8.98 IR=LPSS1971
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
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12,
13,
14,
15,
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19,
20,
21,
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26
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[
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1
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[
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23,
1,
16,
22,
1,
17,
24,
1,
17,
25,
1,
17,
26,
1
] | -233.0488 | null |
BLPP1972
|
kJ/mol
| 8.98 | null |
LPSS1971
|
eV
| null | null | null | null | null | null | null | -199.083088 |
kJ/mol
|
MOPAC_3997/PM7_reference
|
t-Butyltrimethyllead
| 3,997 | 0 | 1 |
C[Pb](C(C)(C)C)(C)C
|
3.1.0
|
CC(C)(C)[Pb](C)(C)C
|
2024.03.5
|
CC(C)(C)[Pb](C)(C)C
|
20240905
|
[
"PULAY",
"SHIFT=30",
"PM7"
] |
t-Butyltrimethyllead
H=6.92 HR=LPSS1971 I=7.99 IR=LPSS1971
|
[
1,
2,
3,
4,
5,
6,
7,
8,
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14,
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18,
19,
20,
21,
22,
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25,
26
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[
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6,
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1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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2.6500000953674316,
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0.7814000248908997
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[
1,
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21,
1,
16,
22,
1,
17,
24,
1,
17,
25,
1,
17,
26,
1
] | 28.95328 | null |
LPSS1971
|
kJ/mol
| 7.99 | null |
LPSS1971
|
eV
| null | null | null | null | null | null | null | 39.501144 |
kJ/mol
|
MOPAC_3998/PM7_reference
|
t-Butyltrimethyltin
| 3,998 | 0 | 1 |
C[Sn](C(C)(C)C)(C)C
|
3.1.0
|
CC(C)(C)[Sn](C)(C)C
|
2024.03.5
|
CC(C)(C)[Sn](C)(C)C
|
20240905
|
[
"PULAY",
"SHIFT=30",
"PM7"
] |
t-Butyltrimethyltin
H=-16.0 HR=KRZ1973
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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25,
26
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[
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1,
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6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"H",
"H",
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2.8650999069213867,
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1,
16,
22,
1,
17,
24,
1,
17,
25,
1,
17,
26,
1
] | -66.944 | null |
KRZ1973
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -38.580664 |
kJ/mol
|
MOPAC_3999/PM7_reference
|
Ta(II)(NH3)6
| 3,999 | 2 | 2 |
[NH3][Ta+2]([NH3])([NH3])([NH3])([NH3])[NH3]
|
3.1.0
|
[NH3+][Ta]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]
|
2024.03.5
|
[NH3][Ta]([NH3])([NH3])([NH3])([NH3])[NH3]
|
20240905
|
[
"UHF",
"SHIFT=80",
"CHARGE=2",
"UHF",
"SYMMETRY",
"PM7"
] |
Ta(II)(NH3)6
H=234.5 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
] |
[
73,
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1,
1,
1,
1,
1,
1,
7,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Ta",
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"H",
"H",
"H",
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] |
[
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0.4090999960899353,
2.588399887084961,
-2.128999948501587,
-1.7096999883651733,
1.0219999551773071,
-0.8309000134468079,
-2.0013999938964844,
2.0034000873565674,
-0.31940001249313354,
-0.22390000522136688,
-2.7702999114990234,
1.3001999855041504,
-0.5375999808311462,
-2.823699951171875,
2.753200054168701,
0.9552000164985657,
-0.12160000205039978,
2.7873001098632812,
-0.5659999847412109,
-0.7602999806404114,
-1.8073999881744385,
1.4836000204086304,
0.5325000286102295,
-2.5462000370025635,
1.1783000230789185,
-0.12020000070333481,
-1.451799988746643,
2.387700080871582,
0.18369999527931213,
2.7948999404907227,
-0.3650999963283539,
0.8716999888420105,
0.7767000198364258,
0.996399998664856,
-2.513000011444092,
-1.7683000564575195,
-0.6744999885559082,
2.2551000118255615,
-0.11100000143051147,
1.13510000705719,
2.6972999572753906,
-0.41179999709129333,
-2.759999990463257,
-0.89410001039505,
-2.2641000747680664,
1.6705000400543213,
1.4296000003814697
] |
[
1,
3,
1,
1,
6,
1,
1,
2,
1,
1,
17,
1,
1,
4,
1,
1,
5,
1,
2,
16,
1,
2,
15,
1,
2,
20,
1,
3,
14,
1,
3,
13,
1,
3,
21,
1,
4,
11,
1,
4,
12,
1,
4,
22,
1,
5,
9,
1,
5,
10,
1,
5,
23,
1,
6,
8,
1,
6,
24,
1,
6,
7,
1,
17,
18,
1,
17,
19,
1,
17,
25,
1
] | 981.148 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1,077.626856 |
kJ/mol
|
MOPAC_4000/PM7_reference
|
Ta6Br12, dication
| 4,000 | 2 | 3 |
Br[Ta]1(Br)[Ta]([Ta]1(Br)(Br)Br)(Br)(Br)(Br)Br.Br[Ta][Ta].Br[Ta+2]Br
|
3.1.0
|
Br[Ta]1(Br)[Ta](Br)(Br)(Br)[Ta]1(Br)(Br)(Br)Br.Br[Ta]Br.Br[Ta][Ta]
|
2024.03.5
|
Br[Ta]Br.Br[Ta][Ta].Br[Ta]1(Br)[Ta](Br)(Br)(Br)[Ta]1(Br)(Br)(Br)Br
|
20240905
|
[
"CHARGE=2",
"RELSCF=100",
"SYMMETRY",
"KING",
"UHF",
"TRIPLET",
"PM7"
] |
Ta6Br12, dication
H=-163.9 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18
] |
[
73,
73,
73,
73,
73,
73,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] |
[
2.0673999786376953,
0,
0,
0,
2.0673999786376953,
0,
0,
0,
-2.0673999786376953,
-2.0673999786376953,
0,
0,
0,
-2.0673999786376953,
0,
0,
0,
2.0673999786376953,
2.7304999828338623,
2.7304999828338623,
0,
2.7304999828338623,
0,
-2.7304999828338623,
2.7304999828338623,
0,
2.7304999828338623,
2.7304999828338623,
-2.7304999828338623,
0,
-2.7304999828338623,
0,
-2.7304999828338623,
-2.7304999828338623,
2.7304999828338623,
0,
-2.7304999828338623,
-2.7304999828338623,
0,
-2.7304999828338623,
0,
2.7304999828338623,
0,
2.7304999828338623,
-2.7304999828338623,
0,
2.7304999828338623,
2.7304999828338623,
0,
-2.7304999828338623,
-2.7304999828338623,
0,
-2.7304999828338623,
2.7304999828338623
] |
[
1,
8,
1,
1,
10,
1,
2,
15,
1,
2,
7,
1,
2,
4,
1,
2,
6,
1,
3,
5,
1,
4,
11,
1,
4,
12,
1,
4,
13,
1,
4,
6,
1,
5,
17,
1,
6,
14,
1,
6,
16,
1,
6,
9,
1,
6,
18,
1
] | -685.7576 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -473.465624 |
kJ/mol
|
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