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MOPAC_1401/PM7_reference
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Benzaldehyde
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O=Cc1ccccc1
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3.1.0
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O=Cc1ccccc1
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2024.03.5
|
C1=CC=C(C=C1)C=O
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20240905
|
[
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Benzaldehyde
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MOPAC_1402/PM7_reference
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Benzamide
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20240905
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -82.077528 |
kJ/mol
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MOPAC_1403/PM7_reference
|
Benzenamine, N-(phenylmethylene)-, N-oxide
| 1,403 | 0 | 1 |
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3.1.0
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[O-]N([CH-]c1ccccc1)c1ccccc1
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2024.03.5
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C1=CC=C(C=C1)[CH]N(C2=CC=CC=C2)[O]
|
20240905
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[
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Benzenamine, N-(phenylmethylene)-, N-oxide
H=62.9 HR=NIST
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 255.721896 |
kJ/mol
|
MOPAC_1404/PM7_reference
|
Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxide
| 1,404 | 0 | 1 |
COc1ccc(cc1)[CH]N(c1ccccc1)[O]
|
3.1.0
|
COc1ccc([CH-]N([O-])c2ccccc2)cc1
|
2024.03.5
|
COC1=CC=C(C=C1)[CH]N(C2=CC=CC=C2)[O]
|
20240905
|
[
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Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxide
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 91.014552 |
kJ/mol
|
MOPAC_1405/PM7_reference
|
Benzene
| 1,405 | 0 | 1 |
c1ccccc1
|
3.1.0
|
c1ccccc1
|
2024.03.5
|
C1=CC=CC=C1
|
20240905
|
[
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Benzene
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C&P1970
|
kJ/mol
| 9.25 | null |
LLNBS82
|
eV
| 269.19856 |
J/mol/K
| 82.38296 |
J/mol/K
| null | null | null | 96.052088 |
kJ/mol
|
MOPAC_1406/PM7_reference
|
Benzenecarbothioamide
| 1,406 | 0 | 2 |
N[C](c1ccccc1)S
|
3.1.0
|
N[C-](S)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)[C](N)S
|
20240905
|
[
"INT",
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Benzenecarbothioamide
H=35.33 HR=NIST
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3.356100082397461,
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1.5241999626159668
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[
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10,
1,
8,
12,
1,
10,
17,
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10,
15,
1
] | 147.82072 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 144.017464 |
kJ/mol
|
MOPAC_1407/PM7_reference
|
Benzenesulfenic acid
| 1,407 | 0 | 1 |
OSc1ccccc1
|
3.1.0
|
OSc1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)SO
|
20240905
|
[
"PM7"
] |
Benzenesulfenic acid
H=-8.1 HR=NIST
|
[
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5,
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14
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[
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1
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[
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[
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12,
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6,
1,
6,
13,
1,
7,
8,
1,
8,
14,
1
] | -33.8904 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -36.710416 |
kJ/mol
|
MOPAC_1408/PM7_reference
|
Benzo[f]quinoline
| 1,408 | 0 | 1 |
c1ccc2c(c1)ccc1c2cccn1
|
3.1.0
|
c1ccc2c(c1)ccc1ncccc12
|
2024.03.5
|
C1=CC2=C(C=C1)C3=CC=CN=C3C=C2
|
20240905
|
[
"PM7"
] |
Benzo[f]quinoline
H=55.9 HR=NIST
|
[
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[
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1
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[
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21,
1,
13,
22,
1,
13,
14,
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14,
23,
1
] | 233.8856 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 270.13996 |
kJ/mol
|
MOPAC_1409/PM7_reference
|
Benzofuran
| 1,409 | 0 | 1 |
c1ccc2c(c1)occ2
|
3.1.0
|
c1ccc2occc2c1
|
2024.03.5
|
C1=CC2=C(C=C1)OC=C2
|
20240905
|
[
"PM7"
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Benzofuran
H=3.3 HR=NIST
|
[
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15
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[
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1,
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1
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[
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7,
1,
7,
8,
1,
8,
9,
1,
8,
11,
2,
10,
11,
1
] | 13.8072 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 41.124536 |
kJ/mol
|
MOPAC_1410/PM7_reference
|
Benzoic acid, anhydride
| 1,410 | 0 | 1 |
O=C(c1ccccc1)OC(=O)c1ccccc1
|
3.1.0
|
O=C(OC(=O)c1ccccc1)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
|
20240905
|
[
"PM7"
] |
Benzoic acid, anhydride
H=-76.3 HR=NIST
|
[
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19,
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27
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[
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1
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[
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6.203199863433838,
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25,
1,
14,
15,
1,
14,
26,
1,
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27,
1
] | -319.2392 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -283.792352 |
kJ/mol
|
MOPAC_1411/PM7_reference
|
Benzoic acid
| 1,411 | 0 | 1 |
OC(=O)c1ccccc1
|
3.1.0
|
O=C(O)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)O
|
20240905
|
[
"PM7"
] |
Benzoic acid
H=-70.1 HR=C&P1970 I=9.8 IR=LLNBS82
|
[
1,
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4,
5,
6,
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8,
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10,
11,
12,
13,
14,
15
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[
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6,
6,
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8,
1,
1,
1,
1,
1,
1
] |
[
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5.776400089263916,
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14,
1,
7,
8,
2,
7,
9,
1,
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15,
1
] | -293.2984 | null |
C&P1970
|
kJ/mol
| 9.8 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -276.428512 |
kJ/mol
|
MOPAC_1412/PM7_reference
|
Benzophenone
| 1,412 | 0 | 1 |
O=C(c1ccccc1)c1ccccc1
|
3.1.0
|
O=C(c1ccccc1)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
|
20240905
|
[
"PM7"
] |
Benzophenone
H=11.93 HR=NIST
|
[
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24
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[
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1,
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1,
1,
1,
1
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[
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1.211300015449524,
-2.176300048828125,
0.012299999594688416,
1.18149995803833,
-2.777400016784668,
-0.6284999847412109,
0.350600004196167,
-2.902899980545044,
0.816100001335144,
2.19569993019104,
-4.115699768066406,
0.3319000005722046,
2.6881000995635986,
-2.4084999561309814,
2.04830002784729,
2.6245999336242676,
-3.1250998973846436,
2.79229998588562,
3.558500051498413,
-4.330399990081787,
2.3036999702453613,
4.062600135803223,
-4.826000213623047,
1.0753999948501587,
3.6282999515533447,
-0.5543000102043152,
-0.020400000736117363,
-0.9405999779701233,
1.937000036239624,
-0.007300000172108412,
-0.9424999952316284,
3.177500009536743,
-0.004800000227987766,
1.2080999612808228,
1.9400999546051025,
-0.005200000014156103,
3.359100103378296,
-0.5432000160217285,
0.011500000022351742,
3.3659000396728516,
-4.503900051116943,
-0.6233000159263611,
2.328200101852417,
-1.4678000211715698,
2.430299997329712,
2.2269999980926514,
-2.744999885559082,
3.755199909210205,
3.8935000896453857,
-4.887599945068359,
2.8857998847961426,
4.794899940490723,
-5.769800186157227,
0.699400007724762,
4.018199920654297
] |
[
1,
15,
1,
1,
2,
2,
1,
6,
1,
2,
16,
1,
2,
3,
1,
3,
17,
1,
3,
4,
2,
4,
5,
1,
4,
18,
1,
5,
6,
2,
5,
19,
1,
6,
7,
1,
7,
8,
2,
7,
9,
1,
9,
11,
2,
9,
10,
1,
10,
20,
1,
10,
14,
2,
11,
21,
1,
11,
12,
1,
12,
22,
1,
12,
13,
2,
13,
14,
1,
13,
23,
1,
14,
24,
1
] | 49.91512 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 64.211848 |
kJ/mol
|
MOPAC_1413/PM7_reference
|
Benzothiazole
| 1,413 | 0 | 1 |
c1ccc2c(c1)scn2
|
3.1.0
|
c1ccc2scnc2c1
|
2024.03.5
|
C1=CC2=C(C=C1)SC=N2
|
20240905
|
[
"PM7"
] |
Benzothiazole
H=48.80 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
7,
6,
16,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"S",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3885999917984009,
0,
0,
2.1119000911712646,
0,
1.201799988746643,
1.4639999866485596,
0.00009999999747378752,
2.433000087738037,
0.07540000230073929,
0.0006000000284984708,
2.4453001022338867,
-0.6583999991416931,
0.0010000000474974513,
1.232699990272522,
-2.0596001148223877,
0.0019000000320374966,
1.3868000507354736,
-2.4200000762939453,
0.002400000113993883,
2.631200075149536,
-1.042199969291687,
0.0017000000225380063,
3.799299955368042,
-3.4479000568389893,
0.003000000026077032,
2.97379994392395,
-0.5763999819755554,
-0.00009999999747378752,
-0.9247999787330627,
1.9283000230789185,
-0.00009999999747378752,
-0.9473999738693237,
3.2016000747680664,
-0.00009999999747378752,
1.1668000221252441,
2.0380001068115234,
-0.0003000000142492354,
3.3587000370025635
] |
[
1,
11,
1,
1,
2,
2,
1,
6,
1,
2,
12,
1,
2,
3,
1,
3,
13,
1,
3,
4,
2,
4,
5,
1,
4,
14,
1,
5,
6,
2,
5,
9,
1,
6,
7,
1,
7,
8,
2,
8,
10,
1,
8,
9,
1
] | 204.1792 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 215.743776 |
kJ/mol
|
MOPAC_1414/PM7_reference
|
Benzoxazole
| 1,414 | 0 | 1 |
c1ccc2c(c1)ocn2
|
3.1.0
|
c1ccc2ocnc2c1
|
2024.03.5
|
C1=CC2=C(C=C1)OC=N2
|
20240905
|
[
"PM7"
] |
Benzoxazole
H=10.79 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3932000398635864,
0,
0,
2.1386001110076904,
0,
1.1901999711990356,
1.528499960899353,
0.0005000000237487257,
2.4440999031066895,
0.14650000631809235,
0.0013000000035390258,
2.433500051498413,
-0.6292999982833862,
0.0017000000225380063,
1.2390999794006348,
-1.98989999294281,
0.0024999999441206455,
1.6233999729156494,
-1.9982000589370728,
0.0027000000700354576,
2.930299997329712,
-0.7195000052452087,
0.0017999999690800905,
3.5078001022338867,
-0.578499972820282,
-0.00019999999494757503,
-0.921500027179718,
1.924299955368042,
-0.00009999999747378752,
-0.9520000219345093,
3.227799892425537,
-0.0003000000142492354,
1.1298999786376953,
2.099299907684326,
0.0003000000142492354,
3.3671998977661133,
-2.7997000217437744,
0.0032999999821186066,
3.643699884414673
] |
[
1,
10,
1,
1,
2,
2,
1,
6,
1,
2,
11,
1,
2,
3,
1,
3,
12,
1,
3,
4,
2,
4,
5,
1,
4,
13,
1,
5,
6,
2,
5,
9,
1,
6,
7,
1,
7,
8,
2,
8,
9,
1,
8,
14,
1
] | 45.14536 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 75.278528 |
kJ/mol
|
MOPAC_1415/PM7_reference
|
Benzoyl bromide
| 1,415 | 0 | 1 |
BrC(=O)c1ccccc1
|
3.1.0
|
O=C(Br)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)Br
|
20240905
|
[
"PM7"
] |
Benzoyl bromide
H=-11.6 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
35
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"O",
"Br"
] |
[
0,
0,
0,
2.7799999713897705,
0,
0,
0.6960999965667725,
0,
-1.2080999612808228,
0.6931999921798706,
-0.006099999882280827,
1.2101999521255493,
2.089099884033203,
0.003800000064074993,
-1.212499976158142,
2.08489990234375,
-0.012400000356137753,
1.2139999866485596,
-1.0901999473571777,
0.003599999938160181,
-0.0012000000569969416,
0.15070000290870667,
-0.00019999999494757503,
-2.151099920272827,
0.14640000462532043,
-0.00930000003427267,
2.1521999835968018,
2.6263999938964844,
0.0034000000450760126,
-2.162899971008301,
2.6319000720977783,
-0.028599999845027924,
2.15910005569458,
4.241099834442139,
-0.010999999940395355,
0.061500001698732376,
4.94920015335083,
-0.650600016117096,
0.7649999856948853,
5.135499954223633,
1.2533999681472778,
-1.1543999910354614
] |
[
1,
3,
2,
1,
7,
1,
1,
4,
1,
2,
5,
2,
2,
12,
1,
2,
6,
1,
3,
8,
1,
3,
5,
1,
4,
6,
2,
4,
9,
1,
5,
10,
1,
6,
11,
1,
12,
14,
1,
12,
13,
2
] | -48.5344 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -37.710392 |
kJ/mol
|
MOPAC_1416/PM7_reference
|
Benzoyl chloride
| 1,416 | 0 | 1 |
ClC(=O)c1ccccc1
|
3.1.0
|
O=C(Cl)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)Cl
|
20240905
|
[
"PM7"
] |
Benzoyl chloride
H=-26.1 HR=C&P1970 I=9.9 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
17
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"O",
"Cl"
] |
[
0,
0,
0,
2.7867000102996826,
0,
0,
0.6980000138282776,
0,
-1.2066999673843384,
0.6948000192642212,
-0.0006000000284984708,
1.2101000547409058,
2.0915000438690186,
0.0017999999690800905,
-1.2110999822616577,
2.085700035095215,
-0.003800000064074993,
1.2132999897003174,
-1.0901000499725342,
0.0013000000035390258,
-0.0005000000237487257,
0.15369999408721924,
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0.14800000190734863,
-0.0007999999797903001,
2.1522998809814453,
2.6221001148223877,
-0.002300000051036477,
-2.1666998863220215,
2.634200096130371,
-0.011900000274181366,
2.1591999530792236,
4.243800163269043,
-0.019600000232458115,
0.08139999955892563,
4.9421000480651855,
-0.33559998869895935,
0.9890000224113464,
5.064899921417236,
0.5437999963760376,
-1.3926000595092773
] |
[
1,
3,
2,
1,
7,
1,
1,
4,
1,
2,
5,
2,
2,
12,
1,
2,
6,
1,
3,
8,
1,
3,
5,
1,
4,
6,
2,
4,
9,
1,
5,
10,
1,
6,
11,
1,
12,
14,
1,
12,
13,
2
] | -109.2024 | null |
C&P1970
|
kJ/mol
| 9.9 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -95.650424 |
kJ/mol
|
MOPAC_1417/PM7_reference
|
Benzoyl iodide
| 1,417 | 0 | 1 |
IC(=O)c1ccccc1
|
3.1.0
|
O=C(I)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(=O)I
|
20240905
|
[
"PM7"
] |
Benzoyl iodide
H=2.52 HR=CATCH
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
53
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"O",
"I"
] |
[
0.05139999836683273,
0.07270000129938126,
0.06700000166893005,
2.796099901199341,
-0.13680000603199005,
-0.2831000089645386,
0.7799999713897705,
1.1720999479293823,
-0.3864000141620636,
0.6973000168800354,
-1.131600022315979,
0.3440000116825104,
2.158400058746338,
1.0728000402450562,
-0.5594000220298767,
2.0745999813079834,
-1.2430000305175781,
0.1662999987602234,
-1.0271999835968018,
0.15559999644756317,
0.20520000159740448,
0.27070000767707825,
2.1098999977111816,
-0.6039999723434448,
0.12470000237226486,
-1.9879000186920166,
0.6987000107765198,
2.7298998832702637,
1.9330999851226807,
-0.9097999930381775,
2.5815000534057617,
-2.185499906539917,
0.3749000132083893,
4.247200012207031,
-0.2612000107765198,
-0.47200000286102295,
4.823200225830078,
-0.7749000191688538,
-1.375100016593933,
5.401700019836426,
0.6255000233650208,
1.184399962425232
] |
[
1,
3,
2,
1,
7,
1,
1,
4,
1,
2,
5,
2,
2,
12,
1,
2,
6,
1,
3,
8,
1,
3,
5,
1,
4,
6,
2,
4,
9,
1,
5,
10,
1,
6,
11,
1,
12,
13,
2,
12,
14,
1
] | 10.54368 | null |
CATCH
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 36.35896 |
kJ/mol
|
MOPAC_1418/PM7_reference
|
Benzyl alcohol
| 1,418 | 0 | 1 |
OCCc1ccccc1
|
3.1.0
|
OCCc1ccccc1
|
2024.03.5
|
C(CO)C1=CC=CC=C1
|
20240905
|
[
"PM7"
] |
Benzyl alcohol
H=-22.6 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4112000465393066,
0,
0,
1.943600058555603,
0,
1.441100001335144,
3.435699939727783,
0.08900000154972076,
1.4291000366210938,
4.059299945831299,
1.3307000398635864,
1.283400058746338,
5.449100017547607,
1.4148000478744507,
1.2597999572753906,
6.222300052642822,
0.2612000107765198,
1.381700038909912,
5.601500034332275,
-0.9781000018119812,
1.5262999534606934,
4.21120023727417,
-1.0658999681472778,
1.5494999885559082,
-0.34940001368522644,
-0.805400013923645,
0.4268999993801117,
1.780900001525879,
-0.8636000156402588,
-0.5792999863624573,
1.6579999923706055,
0.9369999766349792,
-0.534500002861023,
1.4946000576019287,
0.8501999974250793,
1.9979000091552734,
1.5947999954223633,
-0.9045000076293945,
1.9766000509262085,
3.458400011062622,
2.2330000400543213,
1.1892999410629272,
5.932199954986572,
2.3835999965667725,
1.1469999551773071,
7.307600021362305,
0.32829999923706055,
1.364400029182434,
6.203499794006348,
-1.8797999620437622,
1.621899962425232,
3.732300043106079,
-2.0357000827789307,
1.662500023841858
] |
[
1,
2,
1,
1,
10,
1,
2,
11,
1,
2,
12,
1,
2,
3,
1,
3,
4,
1,
3,
14,
1,
3,
13,
1,
4,
5,
2,
4,
9,
1,
5,
15,
1,
5,
6,
1,
6,
16,
1,
6,
7,
2,
7,
17,
1,
7,
8,
1,
8,
9,
2,
8,
18,
1,
9,
19,
1
] | -94.5584 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -129.323256 |
kJ/mol
|
MOPAC_1419/PM7_reference
|
Benzyl chloride
| 1,419 | 0 | 1 |
ClCc1ccccc1
|
3.1.0
|
ClCc1ccccc1
|
2024.03.5
|
C(C1=CC=CC=C1)Cl
|
20240905
|
[
"PM7"
] |
Benzyl chloride
H=4.5 HR=WHSMC03
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
17,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"Cl",
"H"
] |
[
0,
0,
0,
2.7871999740600586,
0,
0,
0.6962000131607056,
0,
-1.2077000141143799,
0.6960999965667725,
-0.00839999970048666,
1.2075999975204468,
2.0887999534606934,
-0.000699999975040555,
-1.2096999883651733,
2.0887999534606934,
-0.008899999782443047,
1.2095999717712402,
-1.0886000394821167,
0.00419999985024333,
0.00019999999494757503,
0.15150000154972076,
-0.0017000000225380063,
-2.1500000953674316,
0.15150000154972076,
-0.016699999570846558,
2.149899959564209,
2.6319000720977783,
-0.009600000455975533,
-2.1533000469207764,
2.631700038909912,
-0.023900000378489494,
2.1533000469207764,
4.271200180053711,
-0.015799999237060547,
-0.000699999975040555,
4.725399971008301,
0.42649999260902405,
0.9021000266075134,
4.758299827575684,
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-0.022700000554323196,
4.7241997718811035,
0.4494999945163727,
-0.8924999833106995
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[
1,
3,
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1,
7,
1,
1,
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1,
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1,
3,
8,
1,
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6,
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9,
1,
5,
10,
1,
6,
11,
1,
12,
15,
1,
12,
14,
1,
12,
13,
1
] | 18.828 | null |
WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 27.735736 |
kJ/mol
|
MOPAC_1420/PM7_reference
|
Benzyl diacetate
| 1,420 | 0 | 1 |
CC(=O)OC(Cc1ccccc1)OC(=O)C
|
3.1.0
|
CC(=O)OC(Cc1ccccc1)OC(C)=O
|
2024.03.5
|
CC(=O)OC(CC1=CC=CC=C1)OC(=O)C
|
20240905
|
[
"PM7"
] |
Benzyl diacetate
H=-161.77 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
] |
[
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8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"C",
"C",
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"O",
"C",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
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0,
0,
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0,
1.205199956893921,
1.3956999778747559,
0.0012000000569969416,
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0.004699999932199717,
2.4142000675201416,
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0.0031999999191612005,
1.207800030708313,
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6.115600109100342,
1.8945000171661377,
3.7441000938415527,
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2.9221999645233154,
3.8125998973846436,
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0.006200000178068876,
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0.016499999910593033,
3.3584001064300537,
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0.006200000178068876,
1.208299994468689,
1.6165000200271606,
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4.490300178527832,
3.142199993133545,
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3.6222000122070312,
2.3940000534057617,
2.236599922180176,
3.3859000205993652,
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2.2046000957489014,
7.145599842071533,
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3.9505999088287354,
6.806700229644775,
-1.118299961090088,
2.760200023651123,
5.677700042724609,
4.855599880218506,
3.399399995803833,
6.7042999267578125,
5.125899791717529,
1.6476000547409058,
6.768700122833252,
6.263199806213379,
2.6958000659942627,
5.872200012207031
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[
1,
17,
1,
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2,
2,
1,
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1,
2,
18,
1,
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3,
1,
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19,
1,
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1,
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16,
2,
13,
14,
1,
14,
30,
1,
14,
28,
1,
14,
29,
1
] | -676.84568 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -707.34704 |
kJ/mol
|
MOPAC_1421/PM7_reference
|
Benzyl iodide
| 1,421 | 0 | 1 |
ICc1ccccc1
|
3.1.0
|
ICc1ccccc1
|
2024.03.5
|
C(C1=CC=CC=C1)I
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Benzyl iodide
H=25.1 HR=C&P1970 I=8.91 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
53,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"I",
"H"
] |
[
0,
0,
0,
2.7904000282287598,
0,
0,
0.6973999738693237,
1.2070000171661377,
0,
0.6973999738693237,
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0,
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1.2092000246047974,
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0.0019000000320374966,
-2.0376999378204346,
4.703700065612793,
0.8912000060081482,
0.4903999865055084
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[
1,
3,
2,
1,
4,
1,
1,
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1,
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5,
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2,
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3,
8,
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1,
5,
10,
1,
6,
11,
1,
12,
14,
1,
12,
13,
1,
12,
15,
1
] | 105.0184 | null |
C&P1970
|
kJ/mol
| 8.91 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 124.059784 |
kJ/mol
|
MOPAC_1422/PM7_reference
|
Benzyl methyl ketone
| 1,422 | 0 | 1 |
CC(=O)Cc1ccccc1
|
3.1.0
|
CC(=O)Cc1ccccc1
|
2024.03.5
|
CC(=O)CC1=CC=CC=C1
|
20240905
|
[
"PM7"
] |
Benzyl methyl ketone
H=-22.62 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
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0,
0,
1.969099998474121,
0,
1.3108999729156494,
3.1314001083374023,
0.9373999834060669,
1.2783000469207764,
4.437600135803223,
0.44530001282691956,
1.2475999593734741,
5.5142998695373535,
1.3294999599456787,
1.2180999517440796,
5.291399955749512,
2.704699993133545,
1.2167999744415283,
3.9870998859405518,
3.1970999240875244,
1.2484999895095825,
2.908799886703491,
2.3173000812530518,
1.2812999486923218,
2.001699924468994,
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1.276900053024292,
0.2685000002384186,
2.1424999237060547,
2.2806999683380127,
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1.5378999710083008,
4.619800090789795,
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1.2503000497817993,
6.531799793243408,
0.9435999989509583,
1.1965999603271484,
6.132800102233887,
3.3935000896453857,
1.1933000087738037,
3.811800003051758,
4.271599769592285,
1.2506999969482422,
1.8911999464035034,
2.703900098800659,
1.3115999698638916,
1.357200026512146,
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2.5408999919891357,
0.9293000102043152,
-1.4053000211715698,
2.7544000148773193,
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[
1,
2,
2,
2,
10,
1,
2,
3,
1,
3,
4,
1,
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12,
1,
3,
11,
1,
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5,
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1,
5,
6,
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2,
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8,
9,
2,
9,
17,
1,
10,
18,
1,
10,
19,
1,
10,
20,
1
] | -94.64208 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -117.808888 |
kJ/mol
|
MOPAC_1423/PM7_reference
|
Benzyl methyl sulfide
| 1,423 | 0 | 1 |
CSCc1ccccc1
|
3.1.0
|
CSCc1ccccc1
|
2024.03.5
|
CSCC1=CC=CC=C1
|
20240905
|
[
"PM7"
] |
Benzyl methyl sulfide
H=19 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,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
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0,
0,
2.094899892807007,
0,
1.205899953842163,
1.4017000198364258,
0.000699999975040555,
2.4149999618530273,
0.007600000128149986,
0,
2.4168999195098877,
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0.0005000000237487257,
1.2136000394821167,
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0.0003000000142492354,
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3.3601999282836914,
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1.2201999425888062,
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0.5128999948501587,
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0.5138000249862671,
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-1.1238000392913818,
-4.064000129699707,
-2.124300003051758,
-2.656399965286255,
-3.6482999324798584
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[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
10,
1,
2,
3,
1,
3,
11,
1,
3,
4,
2,
4,
5,
1,
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12,
1,
5,
6,
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1,
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8,
1,
7,
16,
1,
8,
9,
1,
9,
18,
1,
9,
19,
1,
9,
17,
1
] | 79.496 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 75.391496 |
kJ/mol
|
MOPAC_1424/PM7_reference
|
Benzyl methyl sulfone
| 1,424 | 0 | 1 |
CS(=O)(=O)Cc1ccccc1
|
3.1.0
|
C[S+4](=O)(=O)Cc1ccccc1
|
2024.03.5
|
CS(=O)(=O)CC1=CC=CC=C1
|
20240905
|
[
"PM7"
] |
Benzyl methyl sulfone
H=-65 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
] |
[
8,
16,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"O",
"S",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0.03779999911785126,
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0.8888999819755554,
1.063599944114685,
0.2678999900817871,
0.3395000100135803,
2.367300033569336,
0.5608999729156494,
2.0829999446868896,
1.2466000318527222,
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1.3940000534057617,
1.669100046157837,
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1.2416000366210938,
3.026900053024292,
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0.6158000230789185,
3.419100046157837,
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0.13910000026226044,
2.460200071334839,
-4.698599815368652,
0.28200000524520874,
1.1058000326156616,
-4.402900218963623,
0.9072999954223633,
0.7088000178337097,
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1.9127000570297241,
0.5932000279426575,
1.6555999517440796,
2.8612000942230225,
1.982699990272522,
-0.7961999773979187,
2.6231000423431396,
0.2921999990940094,
-1.2353999614715576,
1.593500018119812,
3.781899929046631,
-1.9234999418258667,
0.49320000410079956,
4.47730016708374,
-4.028900146484375,
-0.3499999940395355,
2.768399953842163,
-5.619800090789795,
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0.3555000126361847,
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0.9975000023841858,
-0.3513000011444092,
-2.989000082015991,
1.2939000129699707,
0.4214000105857849,
2.5483999252319336,
2.4581000804901123,
-0.3384999930858612,
1.4781999588012695,
2.631500005722046,
1.3720999956130981,
1.9275000095367432
] |
[
1,
2,
2,
2,
4,
1,
2,
3,
2,
2,
11,
1,
4,
5,
1,
4,
13,
1,
4,
12,
1,
5,
10,
2,
5,
6,
1,
6,
7,
2,
6,
14,
1,
7,
8,
1,
7,
15,
1,
8,
16,
1,
8,
9,
2,
9,
17,
1,
9,
10,
1,
10,
18,
1,
11,
20,
1,
11,
21,
1,
11,
19,
1
] | -271.96 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -266.428752 |
kJ/mol
|
MOPAC_1425/PM7_reference
|
Benzyl, cation
| 1,425 | 1 | 1 |
[CH2]C1=CC=[CH+]C=C1
|
3.1.0
|
[CH2-]c1ccccc1
|
2024.03.5
|
[CH2]C1=CC=CC=C1
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Benzyl, cation
H=212 HR=AHT1972
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.814199924468994,
0,
0,
0.6969000101089478,
0,
-1.2213000059127808,
0.6966999769210815,
-0.00009999999747378752,
1.2216999530792236,
2.0713999271392822,
-0.00019999999494757503,
-1.235700011253357,
2.0713000297546387,
0.0003000000142492354,
1.23580002784729,
4.179500102996826,
-0.00039999998989515007,
0.0010000000474974513,
-1.1024999618530273,
0,
0.0013000000035390258,
0.12960000336170197,
0.00009999999747378752,
-2.1626999378204346,
0.12939999997615814,
-0.00009999999747378752,
2.1630001068115234,
2.6238999366760254,
-0.0006000000284984708,
-2.1854000091552734,
2.6233999729156494,
0.0007999999797903001,
2.1856000423431396,
4.779200077056885,
-0.0010999999940395355,
-0.9146999716758728,
4.777699947357178,
-0.00009999999747378752,
0.9176999926567078
] |
[
1,
3,
2,
1,
8,
1,
1,
4,
1,
2,
5,
2,
2,
7,
1,
2,
6,
1,
3,
9,
1,
3,
5,
1,
4,
6,
2,
4,
10,
1,
5,
11,
1,
6,
12,
1,
7,
13,
1,
7,
14,
1
] | 887.008 | null |
AHT1972
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 943.897848 |
kJ/mol
|
MOPAC_1426/PM7_reference
|
Benzylamine
| 1,426 | 0 | 1 |
NCc1ccccc1
|
3.1.0
|
NCc1ccccc1
|
2024.03.5
|
C(C1=CC=CC=C1)N
|
20240905
|
[
"PM7"
] |
Benzylamine
H=20.98 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,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0.00039999998989515007,
0.002099999925121665,
0.0017999999690800905,
-1.0992000102996826,
-0.8210999965667725,
-0.24539999663829803,
-1.0016000270843506,
-2.1953001022338867,
-0.039000000804662704,
0.193900004029274,
-2.7502999305725098,
0.41499999165534973,
1.2927000522613525,
-1.9289000034332275,
0.6608999967575073,
1.1970000267028809,
-0.554099977016449,
0.45489999651908875,
-0.1136000007390976,
1.492300033569336,
-0.19939999282360077,
-0.6141999959945679,
2.1974000930786133,
0.9983999729156494,
-2.032900094985962,
-0.39149999618530273,
-0.6026999950408936,
-1.8590999841690063,
-2.836199998855591,
-0.2337999939918518,
0.26989999413490295,
-3.824399948120117,
0.5748000144958496,
2.227400064468384,
-2.361599922180176,
1.0130000114440918,
2.0580999851226807,
0.08320000022649765,
0.6445000171661377,
0.8704000115394592,
1.9371999502182007,
-0.47450000047683716,
-0.7950999736785889,
1.729699969291687,
-1.0490000247955322,
-1.5335999727249146,
1.8768999576568604,
1.2585999965667725,
0.000699999975040555,
2.0690999031066895,
1.7864999771118164
] |
[
1,
2,
2,
1,
7,
1,
1,
6,
1,
2,
9,
1,
2,
3,
1,
3,
10,
1,
3,
4,
2,
4,
11,
1,
4,
5,
1,
5,
6,
2,
5,
12,
1,
6,
13,
1,
7,
15,
1,
7,
14,
1,
7,
8,
1,
8,
16,
1,
8,
17,
1
] | 87.78032 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 88.2824 |
kJ/mol
|
MOPAC_1427/PM7_reference
|
Beryllium (EDTA)
| 1,427 | -2 | 1 |
[O]C(=O)CN1CCN(CC(=O)[O])CC(=O)O[Be-2]OC(=O)C1
|
3.1.0
|
O=C([O-])CN1CCN(CC(=O)[O-])CC(=O)O[Be]OC(=O)C1
|
2024.03.5
|
[Be]1OC(=O)CN(CCN(CC(=O)[O])CC(=O)O1)CC(=O)[O]
|
20240905
|
[
"CHARGE=-2",
"PM7"
] |
Beryllium (EDTA)
H=-444.5 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,
26,
27,
28,
29,
30,
31,
32,
33
] |
[
4,
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
] |
[
"Be",
"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,
3.0364999771118164,
0,
0,
0.718999981880188,
0,
-2.9482998847961426,
0.2624000012874603,
-0.0364999994635582,
1.6140999794006348,
0.43970000743865967,
-1.5433000326156616,
-0.42899999022483826,
0.5246000289916992,
1.542199969291687,
-0.32690000534057617,
-0.4092000126838684,
0.906499981880188,
-2.6777000427246094,
2.0348000526428223,
0.42340001463890076,
-2.4286000728607178,
2.8417000770568848,
-0.42399999499320984,
-1.4012000560760498,
-1.615399956703186,
0.38190001249313354,
-1.8585000038146973,
-2.6972999572753906,
0.36629998683929443,
-2.4463000297546387,
0.26030001044273376,
-2.1489999294281006,
-1.5273000001907349,
0.14319999516010284,
-3.3710999488830566,
-1.6050000190734863,
2.6712000370025635,
0.4625999927520752,
-3.3506999015808105,
3.8880999088287354,
-0.4657000005245209,
-1.8013999462127686,
1.4241000413894653,
-0.3806999921798706,
2.009999990463257,
1.7381000518798828,
-0.367000013589859,
3.200700044631958,
1.5477999448776245,
2.1486001014709473,
0.10909999907016754,
1.5950000286102295,
3.370500087738037,
0.24210000038146973,
1.972000002861023,
1.4753999710083008,
-2.0817999839782715,
2.4883999824523926,
-1.4754999876022339,
-1.4213999509811401,
2.8882999420166016,
1.4115999937057495,
0.32519999146461487,
0.3675999939441681,
-1.4114999771118164,
-2.880500078201294,
2.5053999423980713,
-0.9057000279426575,
1.0321999788284302,
-1.506500005722046,
0.04050000011920929,
-0.6352999806404114,
3.154599905014038,
1.5448999404907227,
1.4020999670028687,
3.656599998474121,
1.9722000360488892,
-0.2533000111579895,
1.1109000444412231,
-1.972499966621399,
-3.490299940109253,
-0.6158000230789185,
-1.544600009918213,
-3.3940999507904053,
2.126300096511841,
-1.861199975013733,
0.6017000079154968,
3.3901000022888184,
-1.180799961090088,
1.6561000347137451,
-0.08049999922513962,
1.861799955368042,
-2.2072999477386475,
-0.8050000071525574,
1.1815999746322632,
-3.68530011177063
] |
[
1,
25,
1,
1,
4,
1,
2,
9,
1,
2,
22,
1,
2,
24,
1,
3,
23,
1,
3,
7,
1,
3,
8,
1,
4,
16,
1,
5,
12,
1,
6,
18,
2,
7,
33,
1,
7,
32,
1,
7,
10,
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,
24,
1,
16,
17,
2,
18,
19,
1,
18,
22,
1,
22,
27,
1,
22,
26,
1,
23,
28,
1,
23,
29,
1,
24,
30,
1,
24,
31,
1
] | -1,859.788 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,908.234536 |
kJ/mol
|
MOPAC_1428/PM7_reference
|
Beryllium bromide
| 1,428 | 0 | 2 |
[Be]Br
|
3.1.0
|
[BeH2-]Br
|
2024.03.5
|
[Be]Br
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium bromide
H=28.7 HR=JANAF86
|
[
1,
2
] |
[
4,
35
] |
[
"Be",
"Br"
] |
[
0,
0,
0,
2.001199960708618,
0,
0
] |
[
1,
2,
1
] | 120.0808 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 129.68308 |
kJ/mol
|
MOPAC_1429/PM7_reference
|
Beryllium chloride fluoride
| 1,429 | 0 | 1 |
F[Be]Cl
|
3.1.0
|
F[Be]Cl
|
2024.03.5
|
[Be](F)Cl
|
20240905
|
[
"PM7"
] |
Beryllium chloride fluoride
I=13.0 IR=LLNBS82
|
[
1,
2,
3
] |
[
9,
4,
17
] |
[
"F",
"Be",
"Cl"
] |
[
0,
0,
0,
1.3401000499725342,
0,
0,
3.166800022125244,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | null | null | null | null | 13 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -527.619136 |
kJ/mol
|
MOPAC_1430/PM7_reference
|
Beryllium chloride
| 1,430 | 0 | 2 |
[Be]Cl
|
3.1.0
|
[BeH2-]Cl
|
2024.03.5
|
[Be]Cl
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium chloride
H=14.51 HR=JANAF86
|
[
1,
2
] |
[
4,
17
] |
[
"Be",
"Cl"
] |
[
0,
0,
0,
1.8260999917984009,
0,
0
] |
[
1,
2,
1
] | 60.70984 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 50.889992 |
kJ/mol
|
MOPAC_1431/PM7_reference
|
Beryllium di-hydroxide
| 1,431 | 0 | 1 |
O[Be]O
|
3.1.0
|
O[Be]O
|
2024.03.5
|
[Be](O)O
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium di-hydroxide
H=-161.8 HR=JANAF86
|
[
1,
2,
3,
4,
5
] |
[
4,
8,
1,
8,
1
] |
[
"Be",
"O",
"H",
"O",
"H"
] |
[
0,
0,
0,
1.4426000118255615,
0,
0,
2.3034000396728516,
0.00839999970048666,
0,
-1.4424999952316284,
0.013100000098347664,
-0.011099999770522118,
-2.3034000396728516,
0.016200000420212746,
-0.012600000016391277
] |
[
1,
4,
1,
1,
2,
1,
2,
3,
1,
4,
5,
1
] | -676.9712 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -557.835984 |
kJ/mol
|
MOPAC_1432/PM7_reference
|
Beryllium dibromide
| 1,432 | 0 | 1 |
Br[Be]Br
|
3.1.0
|
Br[Be]Br
|
2024.03.5
|
[Be](Br)Br
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Beryllium dibromide
H=-54.8 HR=JANAF86
|
[
1,
2,
3
] |
[
35,
4,
35
] |
[
"Br",
"Be",
"Br"
] |
[
0,
0,
0,
1.9622000455856323,
0,
0,
3.924299955368042,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -229.2832 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -146.473472 |
kJ/mol
|
MOPAC_1433/PM7_reference
|
Beryllium dichloride
| 1,433 | 0 | 1 |
Cl[Be]Cl
|
3.1.0
|
Cl[Be]Cl
|
2024.03.5
|
[Be](Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Beryllium dichloride
H=-86.1 HR=JANAF86 I=12.5 IR=LLNBS82
|
[
1,
2,
3
] |
[
17,
4,
17
] |
[
"Cl",
"Be",
"Cl"
] |
[
0,
0,
0,
1.8114999532699585,
0,
0,
3.6231000423431396,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -360.2424 | null |
JANAF86
|
kJ/mol
| 12.5 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -263.642208 |
kJ/mol
|
MOPAC_1434/PM7_reference
|
Beryllium difluoride
| 1,434 | 0 | 1 |
F[Be]F
|
3.1.0
|
F[Be]F
|
2024.03.5
|
[Be](F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Beryllium difluoride
H=-189.7 HR=WEPS1982 I=14.5 IR=LLNBS82
|
[
1,
2,
3
] |
[
9,
4,
9
] |
[
"F",
"Be",
"F"
] |
[
0,
0,
0,
1.3575999736785889,
0,
0,
2.7153000831604004,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | -793.7048 | null |
WEPS1982
|
kJ/mol
| 14.5 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -767.948096 |
kJ/mol
|
MOPAC_1435/PM7_reference
|
Beryllium dihydride
| 1,435 | 0 | 1 |
[BeH2]
|
3.1.0
|
[BeH2]
|
2024.03.5
|
[BeH2]
|
20240905
|
[
"PM7"
] |
Beryllium dihydride
H=30.0 HR=JANAF86
|
[
1,
2,
3
] |
[
1,
4,
1
] |
[
"H",
"Be",
"H"
] |
[
0,
0,
0,
1.2821999788284302,
0,
0,
2.5643999576568604,
0,
0
] |
[
1,
2,
1,
2,
3,
1
] | 125.52 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 29.6018 |
kJ/mol
|
MOPAC_1436/PM7_reference
|
Beryllium diiodide
| 1,436 | 0 | 1 |
I[Be]I
|
3.1.0
|
I[Be]I
|
2024.03.5
|
[Be](I)I
|
20240905
|
[
"PM7"
] |
Beryllium diiodide
H=-15.3 HR=JANAF86
|
[
1,
2,
3
] |
[
4,
53,
53
] |
[
"Be",
"I",
"I"
] |
[
0,
0,
0,
2.134200096130371,
0,
0,
-2.134200096130371,
0,
-0.00039999998989515007
] |
[
1,
3,
1,
1,
2,
1
] | -64.0152 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -121.080776 |
kJ/mol
|
MOPAC_1437/PM7_reference
|
Beryllium fluoride
| 1,437 | 0 | 2 |
[Be]F
|
3.1.0
|
[BeH2-]F
|
2024.03.5
|
[Be]F
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium fluoride
H=-41.8 HR=WEPS1982
|
[
1,
2
] |
[
4,
9
] |
[
"Be",
"F"
] |
[
0,
0,
0,
1.3387000560760498,
0,
0
] |
[
1,
2,
1
] | -174.8912 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -219.718576 |
kJ/mol
|
MOPAC_1438/PM7_reference
|
Beryllium hydride, cation
| 1,438 | 1 | 1 |
[Be]
|
3.1.0
|
[BeH3-]
|
2024.03.5
|
[BeH]
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Beryllium hydride, cation
H=276.4 HR=JANAF86
|
[
1,
2
] |
[
1,
4
] |
[
"H",
"Be"
] |
[
0,
0,
0,
1.3029999732971191,
0,
0
] |
[
1,
2,
1
] | 1,156.4576 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 967.165072 |
kJ/mol
|
MOPAC_1439/PM7_reference
|
Beryllium hydride
| 1,439 | 0 | 2 |
[BeH]
|
3.1.0
|
[BeH3-]
|
2024.03.5
|
[BeH]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium hydride
H=75.6 HR=WEPS1982
|
[
1,
2
] |
[
4,
1
] |
[
"Be",
"H"
] |
[
0,
0,
0,
1.2818000316619873,
0,
0
] |
[
1,
2,
1
] | 316.3104 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 237.329032 |
kJ/mol
|
MOPAC_1440/PM7_reference
|
Beryllium hydroxide
| 1,440 | 0 | 2 |
[Be]O
|
3.1.0
|
[BeH2-]O
|
2024.03.5
|
[Be]O
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium hydroxide
H=-27.4 HR=JANAF86
|
[
1,
2,
3
] |
[
4,
8,
1
] |
[
"Be",
"O",
"H"
] |
[
0,
0,
0,
1.4362000226974487,
0,
0,
2.2967000007629395,
0,
0.0007999999797903001
] |
[
1,
2,
1,
2,
3,
1
] | -114.6416 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -85.864048 |
kJ/mol
|
MOPAC_1441/PM7_reference
|
Beryllium iodide
| 1,441 | 0 | 2 |
[Be]I
|
3.1.0
|
[BeH2-]I
|
2024.03.5
|
[Be]I
|
20240905
|
[
"GEO-OK",
"UHF",
"SHIFT=80",
"PM7"
] |
Beryllium iodide
H=40.6 HR=JANAF86
|
[
1,
2
] |
[
4,
53
] |
[
"Be",
"I"
] |
[
0,
0,
0,
2.1700000762939453,
0,
0
] |
[
1,
2,
1
] | 169.8704 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 150.858304 |
kJ/mol
|
MOPAC_1442/PM7_reference
|
Beryllium oxide
| 1,442 | 0 | 1 |
O1[Be][Be]1
|
3.1.0
|
[Be]1[Be]O1
|
2024.03.5
|
[Be]1[Be]O1
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Beryllium oxide
H=-15.0 HR=JANAF86
|
[
1,
2,
3
] |
[
4,
8,
4
] |
[
"Be",
"O",
"Be"
] |
[
0,
0,
0,
1.489400029182434,
0,
0,
0.8962000012397766,
0,
1.3659000396728516
] |
[
1,
2,
1,
1,
3,
1,
2,
3,
1
] | -62.76 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 67.328928 |
kJ/mol
|
MOPAC_1443/PM7_reference
|
Beryllium, atom
| 1,443 | 0 | 1 |
[Be]
|
3.1.0
|
[BeH4-2]
|
2024.03.5
|
[Be]
|
20240905
|
[
"SCFCRT=1.D-3",
"PM7"
] |
Beryllium, atom
H=76.96 HR=CRC
|
[
1
] |
[
4
] |
[
"Be"
] |
[
0,
0,
0
] |
[] | 322.00064 | null |
CRC
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 322.00064 |
kJ/mol
|
MOPAC_1444/PM7_reference
|
Beryllium, dimer
| 1,444 | 0 | 1 |
[Be]=[Be]
|
3.1.0
|
[Be]=[Be]
|
2024.03.5
|
[Be]=[Be]
|
20240905
|
[
"PM7"
] |
Beryllium, dimer
H=152.3 HR=JANAF86
|
[
1,
2
] |
[
4,
4
] |
[
"Be",
"Be"
] |
[
0,
0,
0,
1.5786000490188599,
0,
0
] |
[
1,
2,
2
] | 637.2232 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 646.545152 |
kJ/mol
|
MOPAC_1445/PM7_reference
|
beta-Alanine
| 1,445 | 0 | 1 |
NCCC(=O)O
|
3.1.0
|
NCCC(=O)O
|
2024.03.5
|
C(CN)C(=O)O
|
20240905
|
[
"PM7"
] |
beta-Alanine
H=-101.0 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
7,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1
] |
[
"N",
"C",
"C",
"C",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
-0.0017000000225380063,
0.02449999935925007,
-0.03220000118017197,
1.4753999710083008,
0.03350000083446503,
-0.031599998474121094,
1.9284000396728516,
1.5052000284194946,
-0.03550000116229057,
3.4112000465393066,
1.5932999849319458,
0.06729999929666519,
3.8041000366210938,
2.89520001411438,
0.02930000051856041,
4.222700119018555,
0.7110999822616577,
0.1695999950170517,
-0.3774999976158142,
-0.8483999967575073,
0.2964000105857849,
-0.38440001010894775,
0.2281000018119812,
-0.9397000074386597,
1.9229999780654907,
-0.5092999935150146,
-0.8919000029563904,
1.844599962234497,
-0.47279998660087585,
0.8894000053405762,
1.4437999725341797,
2.051300048828125,
0.8087000250816345,
1.5658999681472778,
2.0327999591827393,
-0.9431999921798706,
4.781199932098389,
3.018899917602539,
0.10010000318288803
] |
[
1,
8,
1,
1,
2,
1,
1,
7,
1,
2,
9,
1,
2,
3,
1,
2,
10,
1,
3,
12,
1,
3,
4,
1,
3,
11,
1,
4,
5,
1,
4,
6,
2,
5,
13,
1
] | -422.584 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -408.52576 |
kJ/mol
|
MOPAC_1446/PM7_reference
|
Beta-caran-3-ol
| 1,446 | 0 | 1 |
CC1(O)CCC2C(C1)C2(C)C
|
3.1.0
|
CC1(O)CCC2C(C1)C2(C)C
|
2024.03.5
|
CC1(C)C2CCC(C)(CC21)O
|
20240905
|
[
"PM7"
] |
Beta-caran-3-ol
H=-61.9 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5468000173568726,
0,
0,
2.2046000957489014,
0,
1.3961999416351318,
1.2095999717712402,
-0.2012999951839447,
2.547499895095825,
0.10570000112056732,
0.8219000101089478,
2.4312000274658203,
-0.5333999991416931,
0.933899998664856,
1.0547000169754028,
-1.3516000509262085,
0.4189000129699707,
2.2379000186920166,
-1.795799970626831,
-1.0162999629974365,
2.329200029373169,
-2.3926000595092773,
1.3640999794006348,
2.79830002784729,
2.087100028991699,
1.1432000398635864,
-0.8702999949455261,
1.9767999649047852,
-1.2374000549316406,
-0.5573999881744385,
-0.3481000065803528,
-1.0398999452590942,
0.17180000245571136,
-0.3873000144958496,
0.2727999985218048,
-0.9973999857902527,
2.7567999362945557,
0.9448000192642212,
1.551200032234192,
2.969099998474121,
-0.8065000176429749,
1.4193999767303467,
1.7289999723434448,
-0.11230000108480453,
3.5197999477386475,
0.8111000061035156,
-1.2345000505447388,
2.521899938583374,
0.3066999912261963,
1.7344000339508057,
2.9971001148223877,
-0.7807000279426575,
1.9244999885559082,
0.6662999987602234,
-1.0540000200271606,
-1.720900058746338,
1.9301999807357788,
-1.9805999994277954,
-1.3036999702453613,
3.3729000091552734,
-2.7260000705718994,
-1.1764999628067017,
1.7683000564575195,
-2.593899965286255,
1.1450999975204468,
3.8545000553131104,
-2.0831000804901123,
2.413800001144409,
2.738300085067749,
-3.3403000831604004,
1.273300051689148,
2.2527999877929688,
1.8100999593734741,
2.1164000034332275,
-0.45089998841285706,
3.1805999279022217,
1.0987999439239502,
-0.9355999827384949,
1.6963000297546387,
1.0983999967575073,
-1.8909000158309937,
1.720900058746338,
-1.3214999437332153,
-1.4904999732971191
] |
[
1,
13,
1,
1,
2,
1,
1,
12,
1,
1,
6,
1,
2,
10,
1,
2,
11,
1,
2,
3,
1,
3,
15,
1,
3,
14,
1,
3,
4,
1,
4,
5,
1,
4,
17,
1,
4,
16,
1,
5,
6,
1,
5,
7,
1,
5,
18,
1,
6,
19,
1,
6,
7,
1,
7,
8,
1,
7,
9,
1,
8,
22,
1,
8,
20,
1,
8,
21,
1,
9,
25,
1,
9,
24,
1,
9,
23,
1,
10,
28,
1,
10,
27,
1,
10,
26,
1,
11,
29,
1
] | -258.9896 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -256.41644 |
kJ/mol
|
MOPAC_1447/PM7_reference
|
beta-Cyanopropiophenone
| 1,447 | 0 | 1 |
N#CCCC(=O)c1ccccc1
|
3.1.0
|
N#CCCC(=O)c1ccccc1
|
2024.03.5
|
C(CC(=O)C1=CC=CC=C1)C#N
|
20240905
|
[
"PM7"
] |
beta-Cyanopropiophenone
H=7.2 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3924000263214111,
0,
0,
2.0922999382019043,
0,
1.2065000534057617,
1.3997000455856323,
0.00039999998989515007,
2.415600061416626,
0.006899999920278788,
0.000699999975040555,
2.4173998832702637,
-0.6973000168800354,
0.00009999999747378752,
1.2095999717712402,
-2.1768999099731445,
0.00039999998989515007,
1.2785999774932861,
-2.9642999172210693,
-0.015799999237060547,
-0.012199999764561653,
-4.468999862670898,
-0.015399999916553497,
0.2856000065803528,
-5.232399940490723,
-0.03819999843835831,
-0.9391000270843506,
-5.8445000648498535,
-0.05689999833703041,
-1.9204000234603882,
-2.752000093460083,
0.012600000016391277,
2.3417999744415283,
-0.5313000082969666,
0.00009999999747378752,
-0.9509000182151794,
1.9357999563217163,
-0.00009999999747378752,
-0.9433000087738037,
3.1819000244140625,
-0.00019999999494757503,
1.2029000520706177,
1.945099949836731,
0.0005000000237487257,
3.3578999042510986,
-0.5443000197410583,
0.00139999995008111,
3.3629000186920166,
-2.6928000450134277,
0.8644000291824341,
-0.6322000026702881,
-2.688699960708618,
-0.9093000292778015,
-0.611299991607666,
-4.730599880218506,
-0.8877999782562256,
0.9373000264167786,
-4.736400127410889,
0.8758999705314636,
0.9083999991416931
] |
[
1,
13,
1,
1,
2,
2,
1,
6,
1,
2,
14,
1,
2,
3,
1,
3,
15,
1,
3,
4,
2,
4,
5,
1,
4,
16,
1,
5,
6,
2,
5,
17,
1,
6,
7,
1,
7,
8,
1,
7,
12,
2,
8,
18,
1,
8,
19,
1,
8,
9,
1,
9,
10,
1,
9,
21,
1,
9,
20,
1,
10,
11,
3
] | 30.1248 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 34.723016 |
kJ/mol
|
MOPAC_1448/PM7_reference
|
beta-Propiolactone
| 1,448 | 0 | 1 |
C1COC1=O
|
3.1.0
|
O=C1CCO1
|
2024.03.5
|
C1COC1=O
|
20240905
|
[
"PM7"
] |
beta-Propiolactone
H=-67.61 HR=NIST I=10.6 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9
] |
[
6,
8,
6,
6,
8,
1,
1,
1,
1
] |
[
"C",
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.469599962234497,
0,
0,
0.0027000000700354576,
0,
-1.5491000413894653,
1.5206999778747559,
-0.0007999999797903001,
-1.3976000547409058,
2.4930999279022217,
-0.000699999975040555,
-2.072499990463257,
-0.35760000348091125,
0.9071000218391418,
0.4925999939441681,
-0.35740000009536743,
-0.9063000082969666,
0.4943999946117401,
-0.4153999984264374,
0.8852999806404114,
-2.0373001098632812,
-0.41449999809265137,
-0.8859000205993652,
-2.037100076675415
] |
[
1,
3,
1,
1,
2,
1,
1,
6,
1,
1,
7,
1,
2,
4,
1,
3,
8,
1,
3,
9,
1,
3,
4,
1,
4,
5,
2
] | -282.88024 | null |
NIST
|
kJ/mol
| 10.6 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -254.286784 |
kJ/mol
|
MOPAC_1449/PM7_reference
|
BF
| 1,449 | 0 | 1 |
[B]F
|
3.1.0
|
[BH4-2]F
|
2024.03.5
|
[B]F
|
20240905
|
[
"PM7"
] |
BF
H=-29.2 HR=HLKS1979 D=0.50 DR=MCC1974
|
[
1,
2
] |
[
5,
9
] |
[
"B",
"F"
] |
[
0,
0,
0,
1.288599967956543,
0,
0
] |
[
1,
2,
1
] | -122.1728 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.5 |
MCC1974
|
D
| 23.769304 |
kJ/mol
|
MOPAC_1450/PM7_reference
|
BH2Cl
| 1,450 | 0 | 1 |
BCl
|
3.1.0
|
BCl
|
2024.03.5
|
BCl
|
20240905
|
[
"PM7"
] |
BH2Cl
H=-20.5 HR=PW91D D=0.7 DR=PW91D
|
[
1,
2,
3,
4
] |
[
5,
17,
1,
1
] |
[
"B",
"Cl",
"H",
"H"
] |
[
0,
0,
0,
1.721500039100647,
0,
0,
-0.6391000151634216,
0,
-0.9878000020980835,
-0.6385999917984009,
0,
0.988099992275238
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -85.772 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.7 |
PW91D
|
D
| -64.400128 |
kJ/mol
|
MOPAC_1451/PM7_reference
|
BH2F
| 1,451 | 0 | 1 |
BF
|
3.1.0
|
BF
|
2024.03.5
|
BF
|
20240905
|
[
"PM7"
] |
BH2F
H=-73.2 HR=PW91D D=0.8 DR=PW91D
|
[
1,
2,
3,
4
] |
[
5,
1,
1,
9
] |
[
"B",
"H",
"H",
"F"
] |
[
0,
0,
0,
1.1863000392913818,
0,
0,
-0.5031999945640564,
0,
-1.0720000267028809,
-0.7110000252723694,
0,
1.1196999549865723
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -306.2688 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.8 |
PW91D
|
D
| -297.361064 |
kJ/mol
|
MOPAC_1452/PM7_reference
|
BH3CO
| 1,452 | 0 | 1 |
[BH3][C][O]
|
3.1.0
| null |
2024.03.5
|
[BH3][C][O]
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
BH3CO
H=-26.6 HR=HLKS1979 D=1.80 DR=SPW1949 I=11.92 IR=LL1970
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
5,
1,
1,
1,
8
] |
[
"C",
"B",
"H",
"H",
"H",
"O"
] |
[
0,
0,
0,
1.4926999807357788,
0,
0,
2.0648999214172363,
0,
1.0535000562667847,
2.0648999214172363,
-0.9124000072479248,
-0.5267999768257141,
2.0648999214172363,
0.9124000072479248,
-0.5267999768257141,
-1.1385999917984009,
0,
0
] |
[
1,
6,
1,
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -111.2944 | null |
HLKS1979
|
kJ/mol
| 11.92 | null |
LL1970
|
eV
| null | null | null | null | 1.8 |
SPW1949
|
D
| -177.297 |
kJ/mol
|
MOPAC_1453/PM7_reference
|
BH3-NH3
| 1,453 | 0 | 1 |
[BH3][NH3]
|
3.1.0
| null |
2024.03.5
|
[BH3][NH3]
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
BH3-NH3
H=-11.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
5,
7,
1,
1,
1,
1,
1,
1
] |
[
"B",
"N",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.6014000177383423,
0,
0,
-0.5403000116348267,
0,
-1.0628000497817993,
1.9630999565124512,
0.8241999745368958,
-0.47589999437332153,
-0.5403000116348267,
-0.9204000234603882,
0.5314000248908997,
-0.5403000116348267,
0.9204000234603882,
0.5314000248908997,
1.9630999565124512,
0,
0.95169997215271,
1.9630999565124512,
-0.8241999745368958,
-0.47589999437332153
] |
[
1,
3,
1,
1,
2,
1,
1,
6,
1,
1,
5,
1,
2,
4,
1,
2,
8,
1,
2,
7,
1
] | -48.9528 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -102.658624 |
kJ/mol
|
MOPAC_1454/PM7_reference
|
BHCl2
| 1,454 | 0 | 1 |
ClBCl
|
3.1.0
|
ClBCl
|
2024.03.5
|
B(Cl)Cl
|
20240905
|
[
"PM7"
] |
BHCl2
H=-64.4 HR=PW91D D=0.5 DR=PW91D
|
[
1,
2,
3,
4
] |
[
5,
17,
17,
1
] |
[
"B",
"Cl",
"Cl",
"H"
] |
[
0,
0,
0,
1.720900058746338,
0,
0,
-0.892799973487854,
0,
-1.4718999862670898,
-0.5820000171661377,
0,
1.034500002861023
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -269.4496 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.5 |
PW91D
|
D
| -225.3084 |
kJ/mol
|
MOPAC_1455/PM7_reference
|
BHF2
| 1,455 | 0 | 1 |
FBF
|
3.1.0
|
FBF
|
2024.03.5
|
B(F)F
|
20240905
|
[
"PM7"
] |
BHF2
H=-176.0 HR=PW91D D=0.9 DR=PW91D
|
[
1,
2,
3,
4
] |
[
5,
9,
9,
1
] |
[
"B",
"F",
"F",
"H"
] |
[
0,
0,
0,
1.3206000328063965,
0,
0,
-0.5090000033378601,
0,
-1.2194000482559204,
-0.6636000275611877,
0,
0.9907000064849854
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -736.384 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.9 |
PW91D
|
D
| -716.401216 |
kJ/mol
|
MOPAC_1456/PM7_reference
|
Bi(III)Br6(3-) (DEJLUZ)
| 1,456 | -3 | 1 |
Br[Bi-3](Br)Br.[Br].[Br].[Br]
|
3.1.0
|
Br.Br.Br.Br[Bi](Br)Br
|
2024.03.5
|
[Br].[Br].[Br].Br[Bi](Br)Br
|
20240905
|
[
"CHARGE=-3",
"PM7"
] |
Bi(III)Br6(3-) (DEJLUZ)
H=-95.1 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
83,
35,
35,
35,
35,
35,
35
] |
[
"Bi",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] |
[
0,
0,
0,
2.880500078201294,
0,
0,
0.013100000098347664,
0,
-2.8803999423980713,
-0.011699999682605267,
0.0013000000035390258,
2.8821001052856445,
0.006000000052154064,
-2.8796000480651855,
0.010200000368058681,
-0.0038999998942017555,
2.8828999996185303,
-0.003100000089034438,
-2.8819000720977783,
-0.00860000029206276,
-0.020899999886751175
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1
] | -397.8984 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -348.0042 |
kJ/mol
|
MOPAC_1457/PM7_reference
|
Bi(III)Cl2I2(-) (JAJFEG)
| 1,457 | -1 | 1 |
Cl[Bi-](I)Cl.[I]
|
3.1.0
|
Cl[Bi](Cl)I.I
|
2024.03.5
|
Cl[Bi](Cl)I.[I]
|
20240905
|
[
"CHARGE=-1",
"PULAY",
"PM7"
] |
Bi(III)Cl2I2(-) (JAJFEG)
H=-126.2 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
83,
53,
53,
17,
17
] |
[
"Bi",
"I",
"I",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.873300075531006,
0,
0,
-0.21140000224113464,
0,
-2.8673999309539795,
-0.21150000393390656,
2.399899959564209,
0.24549999833106995,
-0.18780000507831573,
-2.4056999683380127,
0.2304999977350235
] |
[
1,
2,
1,
1,
5,
1,
1,
4,
1
] | -528.0208 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -582.827016 |
kJ/mol
|
MOPAC_1458/PM7_reference
|
Bi(III)Cl3 (FAPYOK)
| 1,458 | 0 | 1 |
Cl[Bi](Cl)Cl
|
3.1.0
|
Cl[Bi](Cl)Cl
|
2024.03.5
|
Cl[Bi](Cl)Cl
|
20240905
|
[
"PM7"
] |
Bi(III)Cl3 (FAPYOK)
H=-40.4 HR=PW91D
|
[
1,
2,
3,
4
] |
[
83,
17,
17,
17
] |
[
"Bi",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.354099988937378,
0,
0,
-0.2734000086784363,
0,
-2.3373000621795654,
-0.2732999920845032,
-2.314199924468994,
0.32820001244544983
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -169.0336 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -209.308784 |
kJ/mol
|
MOPAC_1459/PM7_reference
|
Bi(III)Cl4(-) (FERCBI10)
| 1,459 | -1 | 1 |
Cl[Bi-](Cl)Cl.[Cl]
|
3.1.0
|
Cl[Bi](Cl)Cl.[Cl-]
|
2024.03.5
|
[Cl].Cl[Bi](Cl)Cl
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
Bi(III)Cl4(-) (FERCBI10)
H=-160.8 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
83,
17,
17,
17,
17
] |
[
"Bi",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.418100118637085,
0,
0,
-0.8055999875068665,
0,
-2.2792999744415283,
-0.8047999739646912,
-1.9797999858856201,
1.1298999786376953,
-0.8158000111579895,
1.9678000211715698,
1.1440000534057617
] |
[
1,
3,
1,
1,
4,
1,
1,
5,
1
] | -672.7872 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -662.749784 |
kJ/mol
|
MOPAC_1460/PM7_reference
|
Bi(III)Cl5(2-) (KAMWOK)
| 1,460 | -2 | 1 |
Cl[Bi](Cl)Cl.Cl[Bi-2](Cl)Cl.[Cl].[Cl]
|
3.1.0
|
Cl[Bi](Cl)Cl.Cl[Bi](Cl)Cl.[Cl-].[Cl-]
|
2024.03.5
|
[Cl].[Cl].Cl[Bi](Cl)Cl.Cl[Bi](Cl)Cl
|
20240905
|
[
"CHARGE=-2",
"PM7"
] |
Bi(III)Cl5(2-) (KAMWOK)
H=-284.2 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10
] |
[
83,
83,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
"Bi",
"Bi",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
3.936000108718872,
0,
0,
1.948699951171875,
0,
-1.6354999542236328,
-1.5605000257492065,
-0.00800000037997961,
-1.8978999853134155,
-0.9466000199317932,
1.9982999563217163,
1.0533000230789185,
1.9875999689102173,
0.014600000344216824,
1.6360000371932983,
4.881899833679199,
1.993899941444397,
-1.0614999532699585,
5.496399879455566,
-0.004999999888241291,
1.8980000019073486,
4.875999927520752,
-1.9912999868392944,
-1.0722999572753906,
-0.9330000281333923,
-1.9974000453948975,
1.067199945449829
] |
[
1,
4,
1,
1,
5,
1,
1,
10,
1,
2,
9,
1,
2,
7,
1,
2,
8,
1
] | -1,189.0928 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,172.043 |
kJ/mol
|
MOPAC_1461/PM7_reference
|
Bi(III)Cl6(3-) (ACAYAF)
| 1,461 | -3 | 1 |
Cl[Bi-3](Cl)Cl.[Cl].[Cl].[Cl]
|
3.1.0
|
Cl[Bi](Cl)Cl.[Cl-].[Cl-].[Cl-]
|
2024.03.5
|
[Cl].[Cl].[Cl].Cl[Bi](Cl)Cl
|
20240905
|
[
"CHARGE=-3",
"PM7"
] |
Bi(III)Cl6(3-) (ACAYAF)
H=-127.4 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
83,
17,
17,
17,
17,
17,
17
] |
[
"Bi",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.5771000385284424,
0,
0,
-2.576900005340576,
0,
-0.022299999371170998,
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-2.112799882888794,
1.4769999980926514,
0.01119999960064888,
-1.476199984550476,
-2.1105000972747803,
-0.01119999960064888,
1.4742000102996826,
2.115600109100342,
0.007699999958276749,
2.113100051879883,
-1.4737999439239502
] |
[
1,
5,
1,
1,
7,
1,
1,
3,
1
] | -533.0416 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -396.254088 |
kJ/mol
|
MOPAC_1462/PM7_reference
|
Bi(III)CN2Br2 (BIMHUA)
| 1,462 | 0 | 1 |
C1=C[CH]N(C=C1)[Bi](c1ccccc1)N1[CH]C=CC=C1.[Br].[Br]
|
3.1.0
|
Br.Br.C1=C[CH-]N([Bi](c2ccccc2)N2C=CC=C[CH-]2)C=C1
|
2024.03.5
|
C1=CC=C(C=C1)[Bi](N2C=CC=C[CH]2)N3C=CC=C[CH]3.[Br].[Br]
|
20240905
|
[
"PM7"
] |
Bi(III)CN2Br2 (BIMHUA)
H=68.4 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,
34,
35,
36
] |
[
83,
35,
7,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
35,
7,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
6,
1,
1
] |
[
"Bi",
"Br",
"N",
"C",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"Br",
"N",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"H",
"C",
"C",
"H",
"H"
] |
[
0,
0,
0,
2.7734999656677246,
0,
0,
0.7250999808311462,
0,
-2.351900100708008,
-0.2214999943971634,
2.292099952697754,
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0.8463000059127808,
3.080199956893921,
0.37619999051094055,
1.8100999593734741,
2.6600000858306885,
0.6715999841690063,
0.6926000118255615,
4.468299865722656,
0.4074999988079071,
1.5223000049591064,
5.094900131225586,
0.7253999710083008,
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5.049499988555908,
0.032099999487400055,
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6.129899978637695,
0.05790000036358833,
0.9247999787330627,
1.1478999853134155,
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0.7264999747276306,
2.0908000469207764,
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1.1556999683380127,
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1.5144000053405762,
2.0992000102996826,
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1.6051000356674194,
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1.5765999555587769,
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0.07850000262260437,
2.355600118637085,
0.12110000103712082,
0.3928999900817871,
3.3443000316619873,
1.1801999807357788,
0.5148000121116638,
3.0645999908447266,
-0.2935999929904938,
0.5534999966621399,
4.670899868011475,
0.4291999936103821,
0.8098000288009644,
5.441999912261963,
-1.6404999494552612,
0.38100001215934753,
4.98199987411499,
-1.9905999898910522,
0.5016999840736389,
6.007299900054932,
-2.5332000255584717,
0.049800001084804535,
3.9651999473571777,
-3.590399980545044,
-0.09539999812841415,
4.1753997802734375,
-2.050600051879883,
-0.09350000321865082,
2.6594998836517334,
-2.7304000854492188,
-0.3553999960422516,
1.8319000005722046,
-1.5764000415802002,
4.243500232696533,
-0.3774999976158142,
-1.4328999519348145,
2.8541998863220215,
-0.4108999967575073,
-2.28410005569458,
2.254199981689453,
-0.7409999966621399,
-2.520699977874756,
4.6940999031066895,
-0.6733999848365784
] |
[
1,
3,
1,
1,
4,
1,
1,
22,
1,
3,
11,
1,
3,
19,
1,
4,
34,
2,
4,
5,
1,
5,
7,
2,
5,
6,
1,
7,
9,
1,
7,
8,
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33,
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9,
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11,
13,
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11,
12,
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13,
15,
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14,
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15,
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15,
17,
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18,
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17,
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22,
23,
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23,
24,
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23,
25,
1,
25,
27,
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25,
26,
1,
27,
29,
1,
27,
28,
1,
29,
31,
2,
29,
30,
1,
31,
32,
1,
33,
36,
1,
33,
34,
1,
34,
35,
1
] | 286.1856 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 293.854872 |
kJ/mol
|
MOPAC_1463/PM7_reference
|
Bi(III)I4(-) (PICIBI)
| 1,463 | -1 | 1 |
I[Bi-](I)I.[I]
|
3.1.0
|
I.I[Bi](I)I
|
2024.03.5
|
[I].I[Bi](I)I
|
20240905
|
[
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Bi(III)I4(-) (PICIBI)
H=-92.9 HR=PW91D
|
[
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5
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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 | -409.555024 |
kJ/mol
|
MOPAC_1464/PM7_reference
|
Bi(III)N2CCl2 (EDIGED)
| 1,464 | 0 | 1 |
c1ccc(nc1)c1ccccn1.C[Bi](Cl)Cl
|
3.1.0
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C[Bi](Cl)Cl.c1ccc(-c2ccccn2)nc1
|
2024.03.5
|
C[Bi](Cl)Cl.C1=CC=NC(=C1)C2=NC=CC=C2
|
20240905
|
[
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Bi(III)N2CCl2 (EDIGED)
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 101.620992 |
kJ/mol
|
MOPAC_1465/PM7_reference
|
Bi(III)N2S2(+) (FEMWUP)
| 1,465 | 1 | 1 |
[S]CC[NH2][Bi+]1[NH2]CCS1
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3.1.0
|
[S-]CC[NH2+][Bi]1[NH2+]CCS1
|
2024.03.5
|
C(C[S])[NH2][Bi]1[NH2]CCS1
|
20240905
|
[
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Bi(III)N2S2(+) (FEMWUP)
H=145.9 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 665.000776 |
kJ/mol
|
MOPAC_1466/PM7_reference
|
Bi(III)N3I3 (BIMCUV)
| 1,466 | 0 | 1 |
c1cccnc1.I[Bi](N1[CH]C=CC=C1)N1[CH]C=CC=C1.[I].[I]
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3.1.0
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I.I.I[Bi](N1C=CC=C[CH-]1)N1C=CC=C[CH-]1.c1ccncc1
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2024.03.5
|
C1=CC=NC=C1.C1=C[CH]N(C=C1)[Bi](N2C=CC=C[CH]2)I.[I].[I]
|
20240905
|
[
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Bi(III)N3I3 (BIMCUV)
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PW91D
|
kJ/mol
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kJ/mol
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MOPAC_1467/PM7_reference
|
Bi(III)N3S3 (FEMWOJ)
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NCCS[Bi](SCCN)SCCN
|
3.1.0
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NCCS[Bi](SCCN)SCCN
|
2024.03.5
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C(CS[Bi](SCCN)SCCN)N
|
20240905
|
[
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Bi(III)N3S3 (FEMWOJ)
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15,
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29,
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22,
1,
11,
21,
1,
20,
29,
1,
29,
30,
1
] | 17.1544 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 60.550848 |
kJ/mol
|
MOPAC_1468/PM7_reference
|
Bi(III)O4N4(-) (HADRAG)
| 1,468 | -1 | 1 |
[O]C(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[Bi-](OC(=O)C2)OC(=O)C3
|
3.1.0
|
O=C([O-])CN1CCN2CCN3CCN(CC1)CC(=O)O[Bi](OC(=O)C2)OC(=O)C3
|
2024.03.5
|
C1CN2CCN3CCN(CCN1CC(=O)[O])CC(=O)O[Bi](OC(=O)C2)OC(=O)C3
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
Bi(III)O4N4(-) (HADRAG)
H=-326.0 HR=PW91D
|
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,383.04212 |
kJ/mol
|
MOPAC_1469/PM7_reference
|
Bi(III)O6 (JUJVUF)
| 1,469 | 0 | 1 |
CC(=O)O[Bi](OC(=O)C)OC(=O)C
|
3.1.0
|
CC(=O)O[Bi](OC(C)=O)OC(C)=O
|
2024.03.5
|
CC(=O)O[Bi](OC(=O)C)OC(=O)C
|
20240905
|
[
"PM7"
] |
Bi(III)O6 (JUJVUF)
H=-253.1 HR=PW91D
|
[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,117.973168 |
kJ/mol
|
MOPAC_1470/PM7_reference
|
Bi(III)S4Br3 (KIGDIN)
| 1,470 | 0 | 1 |
Br[Bi](Br)Br.CSCCSC.CSCCSC
|
3.1.0
|
Br[Bi](Br)Br.CSCCSC.CSCCSC
|
2024.03.5
|
CSCCSC.CSCCSC.Br[Bi](Br)Br
|
20240905
|
[
"PM7"
] |
Bi(III)S4Br3 (KIGDIN)
H=-86.8 HR=PW91D
|
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33,
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] | -363.1712 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -340.945792 |
kJ/mol
|
MOPAC_1471/PM7_reference
|
Bi(III)S4C (BENXUN)
| 1,471 | 0 | 1 |
COC(=S)S[Bi](c1ccccc1)SC(=S)OC
|
3.1.0
|
COC(=S)S[Bi](SC(=S)OC)c1ccccc1
|
2024.03.5
|
COC(=S)S[Bi](C1=CC=CC=C1)SC(=S)OC
|
20240905
|
[
"PM7"
] |
Bi(III)S4C (BENXUN)
H=-10.8 HR=PW91D
|
[
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 327.268296 |
kJ/mol
|
MOPAC_1475/PM7_reference
|
Bi(V)C4F (ILIKAP)
| 1,475 | 0 | 1 |
[C]1=CC=CC=C1.[C]1=CC=CC=C1.F[Bi](c1ccccc1)c1ccccc1
|
3.1.0
|
F[Bi](c1ccccc1)c1ccccc1.[c-]1ccccc1.[c-]1ccccc1
|
2024.03.5
|
C1=CC=[C]C=C1.C1=CC=[C]C=C1.C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)F
|
20240905
|
[
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Bi(V)C4F (ILIKAP)
H=171.7 HR=PW91D
|
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44,
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 741.44664 |
kJ/mol
|
MOPAC_1476/PM7_reference
|
Bi2Br4
| 1,476 | 0 | 1 |
Br[Bi]([Bi](Br)Br)Br
|
3.1.0
|
Br[Bi](Br)[Bi](Br)Br
|
2024.03.5
|
Br[Bi](Br)[Bi](Br)Br
|
20240905
|
[
"GNORM=0.01",
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] |
Bi2Br4
H=-39.4 HR=PW91D
|
[
1,
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3,
4,
5,
6
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[
83,
83,
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35
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[
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[
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[
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2,
1,
1,
6,
1,
2,
4,
1,
2,
3,
1
] | -164.8496 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -147.385584 |
kJ/mol
|
MOPAC_1477/PM7_reference
|
Bi2Br6
| 1,477 | 0 | 1 |
Br[Bi](Br)Br.Br[Bi](Br)Br
|
3.1.0
|
Br[Bi](Br)Br.Br[Bi](Br)Br
|
2024.03.5
|
Br[Bi](Br)Br.Br[Bi](Br)Br
|
20240905
|
[
"PM7"
] |
Bi2Br6
H=-54.9 HR=PW91D
|
[
1,
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3,
4,
5,
6,
7,
8
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[
83,
83,
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35
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[
"Bi",
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[
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[
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1,
2,
4,
1,
2,
8,
1,
2,
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1
] | -229.7016 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -239.027736 |
kJ/mol
|
MOPAC_1478/PM7_reference
|
Bi2Cl4
| 1,478 | 0 | 1 |
Cl[Bi]([Bi](Cl)Cl)Cl
|
3.1.0
|
Cl[Bi](Cl)[Bi](Cl)Cl
|
2024.03.5
|
Cl[Bi](Cl)[Bi](Cl)Cl
|
20240905
|
[
"PM7"
] |
Bi2Cl4
H=-61.4 HR=PW91D
|
[
1,
2,
3,
4,
5,
6
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[
83,
83,
17,
17,
17,
17
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[
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[
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[
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5,
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2,
1,
1,
6,
1,
2,
4,
1,
2,
3,
1
] | -256.8976 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -309.913064 |
kJ/mol
|
MOPAC_1479/PM7_reference
|
Bi2Cl6
| 1,479 | 0 | 1 |
Cl[Bi](Cl)Cl.Cl[Bi](Cl)Cl
|
3.1.0
|
Cl[Bi](Cl)Cl.Cl[Bi](Cl)Cl
|
2024.03.5
|
Cl[Bi](Cl)Cl.Cl[Bi](Cl)Cl
|
20240905
|
[
"PM7"
] |
Bi2Cl6
H=-91.8 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8
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[
83,
83,
17,
17,
17,
17,
17,
17
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[
"Bi",
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[
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[
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1,
2,
8,
1,
2,
7,
1,
2,
3,
1
] | -384.0912 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -500.921032 |
kJ/mol
|
MOPAC_1480/PM7_reference
|
Bi2F4
| 1,480 | 0 | 1 |
F[Bi]F.F[Bi]F
|
3.1.0
|
F[BiH]F.F[BiH]F
|
2024.03.5
|
F[Bi]F.F[Bi]F
|
20240905
|
[
"PM7"
] |
Bi2F4
H=-127.5 HR=PW91D
|
[
1,
2,
3,
4,
5,
6
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[
83,
83,
9,
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9,
9
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[
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[
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0.005499999970197678,
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1.1168999671936035,
0.004699999932199717,
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[
1,
5,
1,
1,
3,
1,
2,
6,
1,
2,
4,
1
] | -533.46 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -455.089496 |
kJ/mol
|
MOPAC_1481/PM7_reference
|
Bi2F6
| 1,481 | 0 | 1 |
F[Bi](F)F.F[Bi]F.[F]
|
3.1.0
|
F[BiH]F.F[Bi](F)F.[F-]
|
2024.03.5
|
[F].F[Bi]F.F[Bi](F)F
|
20240905
|
[
"PM7"
] |
Bi2F6
H=-200.8 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
83,
83,
9,
9,
9,
9,
9,
9
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[
"Bi",
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[
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3.913599967956543,
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[
1,
5,
1,
1,
6,
1,
2,
7,
1,
2,
8,
1,
2,
4,
1
] | -840.1472 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -866.979192 |
kJ/mol
|
MOPAC_1482/PM7_reference
|
Bi2I4
| 1,482 | 0 | 1 |
I[Bi]([Bi](I)I)I
|
3.1.0
|
I[Bi](I)[Bi](I)I
|
2024.03.5
|
I[Bi](I)[Bi](I)I
|
20240905
|
[
"PM7"
] |
Bi2I4
H=-5.1 HR=PW91D
|
[
1,
2,
3,
4,
5,
6
] |
[
83,
83,
53,
53,
53,
53
] |
[
"Bi",
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"I",
"I",
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[
0,
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0.2759000062942505
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[
1,
5,
1,
1,
2,
1,
1,
6,
1,
2,
4,
1,
2,
3,
1
] | -21.3384 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -71.073608 |
kJ/mol
|
MOPAC_1483/PM7_reference
|
Bi2I6
| 1,483 | 0 | 1 |
I[Bi](I)I.I[Bi](I)I
|
3.1.0
|
I[Bi](I)I.I[Bi](I)I
|
2024.03.5
|
I[Bi](I)I.I[Bi](I)I
|
20240905
|
[
"PM7"
] |
Bi2I6
H=-3.0 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
83,
83,
53,
53,
53,
53,
53,
53
] |
[
"Bi",
"Bi",
"I",
"I",
"I",
"I",
"I",
"I"
] |
[
0,
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0,
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1.8313000202178955,
-0.15919999778270721,
5.372200012207031,
-1.969099998474121,
1.5563000440597534
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[
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5,
1,
1,
6,
1,
2,
7,
1,
2,
8,
1,
2,
4,
1
] | -12.552 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -93.876408 |
kJ/mol
|
MOPAC_1484/PM7_reference
|
Bibenzyl
| 1,484 | 0 | 1 |
c1ccc(cc1)CCc1ccccc1
|
3.1.0
|
c1ccc(CCc2ccccc2)cc1
|
2024.03.5
|
C(CC1=CC=CC=C1)C2=CC=CC=C2
|
20240905
|
[
"PM7"
] |
Bibenzyl
H=32.41 HR=NIST
|
[
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[
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[
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8.737700462341309,
1.4284000396728516,
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26,
1,
13,
14,
2,
13,
27,
1,
14,
28,
1
] | 135.60344 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 144.004912 |
kJ/mol
|
MOPAC_1485/PM7_reference
|
BiCl4(-)
| 1,485 | -1 | 1 |
Cl[Bi-](Cl)Cl.[Cl]
|
3.1.0
|
Cl[Bi](Cl)Cl.[Cl-]
|
2024.03.5
|
[Cl].Cl[Bi](Cl)Cl
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
BiCl4(-)
H=-160.4 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
83,
17,
17,
17,
17
] |
[
"Bi",
"Cl",
"Cl",
"Cl",
"Cl"
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[
0,
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1.9759999513626099,
1.1410000324249268,
-0.8094000220298767,
-1.965499997138977,
1.1518000364303589
] |
[
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -671.1136 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -662.749784 |
kJ/mol
|
MOPAC_1486/PM7_reference
|
BiCl6(-)
| 1,486 | -1 | 1 |
Cl[Bi-](Cl)Cl.[Cl].[Cl].[Cl]
|
3.1.0
|
Cl[Bi](Cl)Cl.[Cl-].[Cl-].[Cl-]
|
2024.03.5
|
[Cl].[Cl].[Cl].Cl[Bi](Cl)Cl
|
20240905
|
[
"CHARGE=-1",
"PM7"
] |
BiCl6(-)
H=-120.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
83,
17,
17,
17,
17,
17,
17
] |
[
"Bi",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
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[
0,
0,
0,
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0,
0,
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0.00019999999494757503,
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-0.006500000134110451,
2.4584999084472656,
-2.4584999084472656,
-0.00139999995008111,
0.00039999998989515007
] |
[
1,
3,
1,
1,
7,
1,
1,
5,
1
] | -505.0088 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -378.04532 |
kJ/mol
|
MOPAC_1487/PM7_reference
|
Bicycle[3.3.1]nonan-9-one -check -3-one
| 1,487 | 0 | 1 |
O=C1C2CCCC1CCC2
|
3.1.0
|
O=C1C2CCCC1CCC2
|
2024.03.5
|
C1CC2CCCC(C1)C2=O
|
20240905
|
[
"PM7"
] |
Bicycle[3.3.1]nonan-9-one -check -3-one
H=-57.3 HR=NIST
|
[
1,
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3,
4,
5,
6,
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10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24
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[
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
"H",
"H",
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24,
1,
8,
19,
1,
8,
20,
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9,
10,
2
] | -239.7432 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -253.521112 |
kJ/mol
|
MOPAC_1488/PM7_reference
|
Bicyclo(2.1.0)-pentane
| 1,488 | 0 | 1 |
C1CC2C1C2
|
3.1.0
|
C1CC2CC12
|
2024.03.5
|
C1CC2CC12
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Bicyclo(2.1.0)-pentane
H=37.3 HR=TGMD1968
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
6,
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6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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13,
1,
4,
9,
1,
4,
5,
1,
5,
7,
1,
5,
6,
1
] | 156.0632 | null |
TGMD1968
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 154.397968 |
kJ/mol
|
MOPAC_1489/PM7_reference
|
Bicyclo(2.2.2)-octane
| 1,489 | 0 | 1 |
C1CC2CCC1CC2
|
3.1.0
|
C1CC2CCC1CC2
|
2024.03.5
|
C1CC2CCC1CC2
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Bicyclo(2.2.2)-octane
HR=SWB1970 H=-24.1 I=9.45 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
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8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
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[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
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"H"
] |
[
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2.4474000930786133,
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[
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6,
18,
1,
7,
20,
1,
7,
19,
1,
8,
22,
1,
8,
21,
1
] | -100.8344 | null |
SWB1970
|
kJ/mol
| 9.45 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -97.286368 |
kJ/mol
|
MOPAC_1490/PM7_reference
|
Bicyclo(2.2.2)octan-2-ol
| 1,490 | 0 | 1 |
OC1CC2CCC1CC2
|
3.1.0
|
OC1CC2CCC1CC2
|
2024.03.5
|
C1CC2CCC1CC2O
|
20240905
|
[
"PM7"
] |
Bicyclo(2.2.2)octan-2-ol
H=-68 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
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10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
] |
[
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1,
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -219.07424 |
kJ/mol
|
MOPAC_1496/PM7_reference
|
Bicyclobutane
| 1,496 | 0 | 1 |
C1C2C1C2
|
3.1.0
|
C1C2CC12
|
2024.03.5
|
C1C2CC12
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Bicyclobutane
D=0.68 HR=C&P1970 H=51.9 DR=NLM1967
|
[
1,
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[
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[
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8,
1,
3,
4,
1,
4,
10,
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1
] | 217.1496 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | 0.68 |
NLM1967
|
D
| 274.210992 |
kJ/mol
|
MOPAC_1497/PM7_reference
|
Bicyclopentadienyl biphenyl titanium
| 1,497 | 0 | 1 |
C1=C[CH]C([CH]1)[Ti](c1ccccc1)(c1ccccc1)C1C=CC=C1
|
3.1.0
|
C1=CC([Ti](c2ccccc2)(c2ccccc2)C2[CH-]C=C[CH-]2)C=C1
|
2024.03.5
|
C1=CC=C(C=C1)[Ti](C2C=CC=C2)(C3[CH]C=C[CH]3)C4=CC=CC=C4
|
20240905
|
[
"PM7"
] |
Bicyclopentadienyl biphenyl titanium
H=83.7 HR=NIST
|
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] | 350.2008 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 349.899552 |
kJ/mol
|
MOPAC_1498/PM7_reference
|
Bicyclopentadienyl biphenyl zirconium
| 1,498 | 0 | 1 |
C1=CC(C=C1)[Zr](c1ccccc1)(c1ccccc1)C1C=CC=C1
|
3.1.0
|
C1=CC([Zr](c2ccccc2)(c2ccccc2)C2C=CC=C2)C=C1
|
2024.03.5
|
C1=CC=C(C=C1)[Zr](C2C=CC=C2)(C3C=CC=C3)C4=CC=CC=C4
|
20240905
|
[
"PULAY",
"SHIFT=80",
"PM7"
] |
Bicyclopentadienyl biphenyl zirconium
H=87.93 HR=NIST
|
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] | 367.89912 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 340.406056 |
kJ/mol
|
MOPAC_1499/PM7_reference
|
Bicyclopentadienyl chromium
| 1,499 | 0 | 3 |
C1=CC2[CH]C1[Cr]12C2C=CC1[CH]2
|
3.1.0
|
C1=CC2[CH-]C1[Cr]21C2C=CC1[CH-]2
|
2024.03.5
|
C1=CC2[CH]C1[Cr]23C4C=CC3[CH]4
|
20240905
|
[
"RELSCF=20",
"TRIPLET",
"GNORM=5",
"SHIFT=1",
"UHF",
"SYMMETRY",
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] |
Bicyclopentadienyl chromium
H=59.58 HR=NIST
|
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2.2892000675201416,
0,
2.0834999084472656,
0.7074000239372253,
2.1770999431610107,
2.0834999084472656,
0.7074000239372253,
-2.1770999431610107,
2.0834999084472656,
-1.8519999980926514,
1.3454999923706055,
2.0834999084472656,
-1.8519999980926514,
-1.3454999923706055,
-2.0834999084472656,
2.2892000675201416,
0,
-2.0834999084472656,
0.7074000239372253,
-2.1770999431610107,
-2.0834999084472656,
0.7074000239372253,
2.1770999431610107,
-2.0834999084472656,
-1.8519999980926514,
-1.3454999923706055,
-2.0834999084472656,
-1.8519999980926514,
1.3454999923706055
] |
[
1,
2,
1,
1,
7,
1,
1,
11,
1,
1,
5,
1,
2,
4,
1,
2,
12,
1,
2,
3,
1,
3,
5,
1,
3,
13,
1,
4,
14,
1,
4,
6,
2,
5,
6,
1,
5,
15,
1,
6,
16,
1,
7,
8,
1,
7,
17,
1,
7,
9,
1,
8,
18,
1,
8,
10,
2,
9,
11,
1,
9,
19,
1,
10,
20,
1,
10,
11,
1,
11,
21,
1
] | 249.28272 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 199.078904 |
kJ/mol
|
MOPAC_1500/PM7_reference
|
Bicyclopentadienyl cobalt
| 1,500 | 0 | 2 |
C1=CC(C=C1)[Co]C1C=CC=C1
|
3.1.0
|
C1=CC([Co]C2C=CC=C2)C=C1
|
2024.03.5
|
C1=CC(C=C1)[Co]C2C=CC=C2
|
20240905
|
[
"SHIFT=1",
"UHF",
"SYMMETRY",
"PM7"
] |
Bicyclopentadienyl cobalt
H=73.85 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
] |
[
27,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.620300054550171,
1.2335000038146973,
0,
1.620300054550171,
0.38119998574256897,
1.173200011253357,
1.620300054550171,
0.38119998574256897,
-1.173200011253357,
1.620300054550171,
-0.9980000257492065,
0.7250999808311462,
1.620300054550171,
-0.9980000257492065,
-0.7250999808311462,
-1.620300054550171,
1.2335000038146973,
0,
-1.620300054550171,
0.38119998574256897,
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0.38119998574256897,
1.173200011253357,
-1.620300054550171,
-0.9980000257492065,
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-1.620300054550171,
-0.9980000257492065,
0.7250999808311462,
1.7116999626159668,
2.300100088119507,
0,
1.7116999626159668,
0.7107999920845032,
2.1875,
1.7116999626159668,
0.7107999920845032,
-2.1875,
1.7116999626159668,
-1.86080002784729,
1.3519999980926514,
1.7116999626159668,
-1.86080002784729,
-1.3519999980926514,
-1.7116999626159668,
2.300100088119507,
0,
-1.7116999626159668,
0.7107999920845032,
-2.1875,
-1.7116999626159668,
0.7107999920845032,
2.1875,
-1.7116999626159668,
-1.86080002784729,
-1.3519999980926514,
-1.7116999626159668,
-1.86080002784729,
1.3519999980926514
] |
[
1,
2,
1,
1,
7,
1,
2,
4,
1,
2,
12,
1,
2,
3,
1,
3,
5,
2,
3,
13,
1,
4,
14,
1,
4,
6,
2,
5,
6,
1,
5,
15,
1,
6,
16,
1,
7,
8,
1,
7,
17,
1,
7,
9,
1,
8,
18,
1,
8,
10,
2,
9,
11,
2,
9,
19,
1,
10,
20,
1,
10,
11,
1,
11,
21,
1
] | 308.9884 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 261.345192 |
kJ/mol
|
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