title
stringlengths
21
24
name
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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
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1 value
rdkit-canonical-smiles
stringlengths
1
123
rdkit-version
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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 value
mopac-reference-energy
float64
-7,593.63
5.8k
mopac-reference-energy-units
stringclasses
1 value
MOPAC_1401/PM7_reference
Benzaldehyde
1,401
0
1
O=Cc1ccccc1
3.1.0
O=Cc1ccccc1
2024.03.5
C1=CC=C(C=C1)C=O
20240905
[ "PM7" ]
Benzaldehyde H=-8.8 HR=C&P1970 I=9.7 IR=LLNBS82
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.783099889755249, 0, 0, 0.6963000297546387, 0, -1.2094999551773071, 0.6934999823570251, 0.00009999999747378752, 1.2089999914169312, 2.0885000228881836, 0, -1.211300015449524, 2.0868000984191895, 0.00009999999747378752, 1.2096999883651733, 4.2621002197265625, -0.00009999999747378752, 0.010200000368058681, 4.8933000564575195, 0.0017000000225380063, 1.0405999422073364, -1.0894999504089355, -0.00009999999747378752, -0.00139999995008111, 0.14970000088214874, 0.00009999999747378752, -2.150399923324585, 0.148499995470047, 0.00019999999494757503, 2.15120005607605, 2.630199909210205, 0, -2.156399965286255, 2.643399953842163, 0.0003000000142492354, 2.15120005607605, 4.779900074005127, -0.0017999999690800905, -0.9587000012397766 ]
[ 1, 3, 2, 1, 9, 1, 1, 4, 1, 2, 5, 2, 2, 7, 1, 2, 6, 1, 3, 10, 1, 3, 5, 1, 4, 6, 2, 4, 11, 1, 5, 12, 1, 6, 13, 1, 7, 14, 1, 7, 8, 2 ]
-36.8192
null
C&P1970
kJ/mol
9.7
null
LLNBS82
eV
null
null
null
null
null
null
null
-25.589344
kJ/mol
MOPAC_1402/PM7_reference
Benzamide
1,402
0
1
NC(=O)c1ccccc1
3.1.0
NC(=O)c1ccccc1
2024.03.5
C1=CC=C(C=C1)C(=O)N
20240905
[ "PM7" ]
Benzamide H=-24.12 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3949999809265137, 0, 0, 2.089400053024292, 0, 1.208299994468689, 1.3933000564575195, -0.0007999999797903001, 2.4165000915527344, -0.0005000000237487257, -0.002300000051036477, 2.4184999465942383, -0.6966000199317932, -0.002899999963119626, 1.2125999927520752, -0.829200029373169, 0.00019999999494757503, -1.2343000173568726, -0.20550000667572021, 0.006200000178068876, -2.4684998989105225, -2.0462000370025635, -0.004699999932199717, -1.2023999691009521, 1.9577000141143799, -0.00019999999494757503, -0.930899977684021, 3.1777000427246094, 0.0006000000284984708, 1.208400011062622, 1.9399000406265259, -0.00019999999494757503, 3.3585000038146973, -0.5458999872207642, -0.0032999999821186066, 3.36080002784729, -1.792099952697754, -0.0044999998062849045, 1.204200029373169, 0.7788000106811523, 0.01080000028014183, -2.5901999473571777, -0.7664999961853027, 0.006300000008195639, -3.2983999252319336 ]
[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 8, 1, 7, 9, 2, 8, 16, 1, 8, 15, 1 ]
-100.91808
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-82.077528
kJ/mol
MOPAC_1403/PM7_reference
Benzenamine, N-(phenylmethylene)-, N-oxide
1,403
0
1
[O]N(c1ccccc1)[CH]c1ccccc1
3.1.0
[O-]N([CH-]c1ccccc1)c1ccccc1
2024.03.5
C1=CC=C(C=C1)[CH]N(C2=CC=CC=C2)[O]
20240905
[ "PM7" ]
Benzenamine, N-(phenylmethylene)-, N-oxide H=62.9 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]
[ 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3940000534057617, 0, 0, 2.092099905014038, 0, 1.204699993133545, 1.393399953842163, 0.00570000009611249, 2.416100025177002, -0.004699999932199717, -0.010400000028312206, 2.41510009765625, -0.6970999836921692, -0.010099999606609344, 1.207200050354004, 2.104599952697754, -0.0027000000700354576, 3.6905999183654785, 2.9751999378204346, 0.9150999784469604, 4.055099964141846, 3.2695999145507812, 2.080199956893921, 3.23799991607666, 4.608099937438965, 2.392899990081787, 2.990999937057495, 4.905700206756592, 3.5009000301361084, 2.202199935913086, 3.8784000873565674, 4.289599895477295, 1.6855000257492065, 2.5464999675750732, 3.982300043106079, 1.9628000259399414, 2.232300043106079, 2.876199960708618, 2.747499942779541, 3.61080002784729, 0.8468000292778015, 5.126299858093262, -0.5432000160217285, 0.003100000089034438, -0.942300021648407, 1.938599944114685, -0.0010000000474974513, -0.942300021648407, 3.180500030517578, -0.00559999980032444, 1.2043999433517456, -0.5482000112533569, -0.019500000402331352, 3.3584001064300537, -1.7851999998092651, -0.01720000058412552, 1.2055000066757202, 1.9085999727249146, -0.8410000205039978, 4.367499828338623, 5.4019999504089355, 1.777899980545044, 3.421299934387207, 5.944699764251709, 3.7532999515533447, 1.993399977684021, 4.1168999671936035, 5.154099941253662, 1.0669000148773193, 1.7476999759674072, 4.607699871063232, 1.566100001335144, 1.1921000480651855, 2.6338999271392822, 2.9702999591827393 ]
[ 1, 16, 1, 1, 2, 2, 1, 6, 1, 2, 17, 1, 2, 3, 1, 3, 18, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 19, 1, 6, 20, 1, 7, 8, 1, 7, 21, 1, 8, 9, 1, 8, 15, 1, 9, 14, 2, 9, 10, 1, 10, 11, 2, 10, 22, 1, 11, 12, 1, 11, 23, 1, 12, 24, 1, 12, 13, 2, 13, 25, 1, 13, 14, 1, 14, 26, 1 ]
263.1736
null
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
[ "PM7" ]
Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxide H=26.2 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]
[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "O", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.0929999351501465, 0, 1.2041000127792358, 1.3768999576568604, -0.01140000019222498, 2.4040000438690186, -0.01979999989271164, 0.009399999864399433, 2.4170000553131104, -0.7037000060081482, 0.010099999606609344, 1.2041000127792358, 2.1277999877929688, -0.012900000438094139, 3.6486001014709473, 1.7297999858856201, -0.7531999945640564, 4.665500164031982, 2.3996999263763428, -0.8439000248908997, 5.950699806213379, 3.477299928665161, -0.03370000049471855, 6.317800045013428, 4.077700138092041, -0.1657000035047531, 7.5696001052856445, 3.58489990234375, -1.121000051498413, 8.453900337219238, 2.4999001026153564, -1.9474999904632568, 8.111900329589844, 1.9186999797821045, -1.8016999959945679, 6.865499973297119, 3.152400016784668, 0.6998000144958496, 3.6415998935699463, 5.166999816894531, -0.5932999849319458, 10.140899658203125, -0.5424000024795532, -0.00139999995008111, -0.9447000026702881, 1.9400999546051025, 0.003700000001117587, -0.9431999921798706, 3.1865999698638916, 0.019099999219179153, 1.2223000526428223, -0.5713000297546387, 0.03959999978542328, 3.356600046157837, -1.7928999662399292, 0.023499999195337296, 1.1971999406814575, 0.8327999711036682, -1.3669999837875366, 4.542200088500977, 4.913599967956543, 0.47360000014305115, 7.831099987030029, 4.060299873352051, -1.3694000244140625, 9.703399658203125, 2.1391000747680664, -2.682800054550171, 8.825499534606934, 1.079200029373169, -2.438999891281128, 6.588500022888184, 3.863800048828125, 0.718999981880188, 5.622399806976318, 4.905099868774414, 0.4681999981403351, 10.188899993896484, 6.04010009765625, -0.7631000280380249, 9.503000259399414, 5.345099925994873, -0.9905999898910522, 11.149299621582031 ]
[ 1, 17, 1, 1, 2, 2, 1, 6, 1, 2, 18, 1, 2, 3, 1, 3, 19, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 20, 1, 6, 21, 1, 7, 15, 1, 7, 8, 1, 8, 22, 1, 8, 9, 1, 9, 10, 2, 9, 14, 1, 10, 27, 1, 10, 11, 1, 11, 23, 1, 11, 12, 2, 12, 13, 1, 12, 24, 1, 13, 14, 2, 13, 25, 1, 14, 26, 1, 16, 29, 1, 16, 24, 1, 16, 28, 1, 16, 30, 1 ]
109.6208
null
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
[ "SYMMETRY", "PM7" ]
Benzene HR=C&P1970 I=9.25 IR=LLNBS82 H=19.81 S=64.34 CP=19.69
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3939000368118286, 0, 0, 2.09089994430542, 0, 1.207200050354004, 1.3939000368118286, 0, 2.414400100708008, 0, 0, 2.414400100708008, -0.6970000267028809, 0, 1.207200050354004, -0.5439000129699707, 0, -0.9420999884605408, -0.5439000129699707, 0, 3.3564000129699707, 1.9378000497817993, 0, -0.9420999884605408, -1.7848000526428223, 0, 1.207200050354004, 3.1786999702453613, 0, 1.207200050354004, 1.9378000497817993, 0, 3.3564000129699707 ]
[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 8, 1, 6, 10, 1 ]
82.88504
null
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", "PM7" ]
Benzenecarbothioamide H=35.33 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, 16, 1, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "S", "H", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3926000595092773, 0, 0, 2.092400074005127, 0, 1.2057000398635864, 1.3990000486373901, -0.0017999999690800905, 2.41510009765625, 0.006500000134110451, -0.0032999999821186066, 2.421299934387207, -0.6952000260353088, 0.001500000013038516, 1.2122999429702759, -2.1552999019622803, 0.008799999952316284, 1.2175999879837036, -3.02620005607605, 1.4241000413894653, 0.7874000072479248, -0.536899983882904, -0.003599999938160181, 3.3640999794006348, -2.8273000717163086, -1.1168999671936035, 1.5759999752044678, -0.5490999817848206, 0.006899999920278788, -0.9413999915122986, -2.833199977874756, 2.2411999702453613, 1.826200008392334, 1.934499979019165, 0.0020000000949949026, -0.9440000057220459, 3.180500030517578, 0.002199999988079071, 1.2029000520706177, -2.337399959564209, -1.9754999876022339, 1.7122000455856323, 1.9457000494003296, -0.00139999995008111, 3.356100082397461, -3.824199914932251, -1.1650999784469604, 1.5241999626159668 ]
[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 9, 1, 6, 7, 1, 7, 8, 1, 7, 10, 1, 8, 12, 1, 10, 17, 1, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]
[ 6, 6, 6, 6, 6, 6, 16, 8, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "S", "O", "H", "H", "H", "H", "H", "H" ]
[ -0.16740000247955322, 0.08619999885559082, -0.24210000038146973, 1.2167999744415283, 0.0005000000237487257, -0.10100000351667404, 1.9881999492645264, 1.160099983215332, -0.1492999941110611, 1.3774000406265259, 2.400099992752075, -0.3278000056743622, -0.00839999970048666, 2.480600118637085, -0.4560000002384186, -0.7860000133514404, 1.3246999979019165, -0.4174000024795532, -1.1856000423431396, -1.351099967956543, -0.18639999628067017, -0.04830000177025795, -2.5757999420166016, -0.3977000117301941, 1.7063000202178955, -0.9639999866485596, 0.05559999868273735, 3.0703001022338867, 1.0959999561309814, -0.043699998408555984, 1.9823999404907227, 3.303999900817871, -0.3675000071525574, -0.4862000048160553, 3.449700117111206, -0.5896999835968018, -1.8671000003814697, 1.4093999862670898, -0.5271999835968018, 0.06430000066757202, -2.7867000102996826, -1.345900058746338 ]
[ 1, 6, 2, 1, 7, 1, 1, 2, 1, 2, 3, 2, 2, 9, 1, 3, 4, 1, 3, 10, 1, 4, 5, 2, 4, 11, 1, 5, 12, 1, 5, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3796000480651855, 0, 0, 2.0889999866485596, 0, 1.2146999835968018, 1.4042999744415283, 0.0008999999845400453, 2.4114999771118164, -0.007699999958276749, 0.0010999999940395355, 2.4282000064849854, -0.7218999862670898, -0.00009999999747378752, 1.2136000394821167, -2.164900064468384, -0.0010999999940395355, 1.247499942779541, -2.8250999450683594, 0.0003000000142492354, 2.499000072479248, -2.0664000511169434, 0.002400000113993883, 3.725600004196167, -0.7127000093460083, 0.002400000113993883, 3.683300018310547, -4.186100006103516, -0.00019999999494757503, 2.6085000038146973, -4.918000221252441, -0.002099999925121665, 1.4996000528335571, -4.344900131225586, -0.0035000001080334187, 0.20489999651908875, -2.971400022506714, -0.002400000113993883, 0.08820000290870667, -0.5386000275611877, 0, -0.946399986743927, 1.9297000169754028, 0, -0.9395999908447266, 3.177000045776367, -0.00039999998989515007, 1.1986000537872314, 1.9455000162124634, 0.0013000000035390258, 3.356600046157837, -2.6273999214172363, 0.0038999998942017555, 4.662099838256836, -0.12060000002384186, 0.0038999998942017555, 4.599299907684326, -6.00629997253418, -0.0027000000700354576, 1.6358000040054321, -4.9878997802734375, -0.005400000140070915, -0.6700999736785889, -2.504300117492676, -0.0035000001080334187, -0.8973000049591064 ]
[ 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, 10, 1, 6, 7, 1, 7, 14, 2, 7, 8, 1, 8, 11, 2, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 12, 1, 12, 13, 2, 12, 21, 1, 13, 22, 1, 13, 14, 1, 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" ]
Benzofuran H=3.3 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]
[ 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 6, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "C", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3919999599456787, 0, 0, 2.1266000270843506, 0, 1.1972999572753906, 1.5010000467300415, 0, 2.4405999183654785, 0.11029999703168869, 0, 2.473099946975708, -0.6032000184059143, 0, 1.2479000091552734, -1.965000033378601, 0.00009999999747378752, 1.4853999614715576, -2.1040000915527344, 0.00009999999747378752, 2.8696000576019287, -3.128000020980835, 0.00009999999747378752, 3.1709001064300537, -0.7024999856948853, 0, 4.559500217437744, -0.9021000266075134, 0, 3.5092999935150146, -0.580299973487854, 0, -0.9161999821662903, 1.9270000457763672, 0, -0.9495000243186951, 3.2142999172210693, 0, 1.145799994468689, 2.077899932861328, 0, 3.361599922180176 ]
[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 11, 1, 6, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.392300009727478, 0, 0, 2.088599920272827, 0, 1.2086999416351318, 1.3964999914169312, 0.0017000000225380063, 2.419100046157837, 0.003100000089034438, 0.005900000222027302, 2.426300048828125, -0.6888999938964844, 0.006300000008195639, 1.2152999639511108, -2.1637001037597656, -0.0032999999821186066, 1.1684000492095947, -2.647200107574463, 0.5432000160217285, 2.338200092315674, -3.981600046157837, 0.8118000030517578, 2.5571999549865723, -4.167699813842773, 1.2139999866485596, 3.964200019836426, -3.096400022506714, 1.6151000261306763, 4.762899875640869, -3.3290998935699463, 1.9918999671936035, 6.083899974822998, -4.624300003051758, 1.9658000469207764, 6.599599838256836, -5.6930999755859375, 1.5663000345230103, 5.797299861907959, -5.468100070953369, 1.190500020980835, 4.4756999015808105, -2.8687000274658203, -0.4189000129699707, 0.29820001125335693, -4.811800003051758, 0.7365000247955322, 1.7008999586105347, -0.5540000200271606, -0.009700000286102295, -0.9420999884605408, 1.9364999532699585, -0.003599999938160181, -0.9429000020027161, 3.177999973297119, -0.00279999990016222, 1.2066999673843384, 1.9443999528884888, -0.0008999999845400453, 3.3592000007629395, -0.5418999791145325, 0.004399999976158142, 3.371799945831299, -2.0841000080108643, 1.6390999555587769, 4.355400085449219, -2.4992001056671143, 2.3078999519348145, 6.712699890136719, -4.802800178527832, 2.259999990463257, 7.633299827575684, -6.703100204467773, 1.5494999885559082, 6.203199863433838, -6.300600051879883, 0.8822000026702881, 3.8376998901367188 ]
[ 1, 18, 1, 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 7, 1, 7, 16, 2, 7, 8, 1, 8, 9, 1, 9, 17, 2, 9, 10, 1, 10, 15, 2, 10, 11, 1, 11, 23, 1, 11, 12, 2, 12, 13, 1, 12, 24, 1, 13, 14, 2, 13, 25, 1, 14, 15, 1, 14, 26, 1, 15, 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, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H" ]
[ -0.0017999999690800905, 0.0010000000474974513, -0.00019999999494757503, 2.776599884033203, 0.005900000222027302, 0.030500000342726707, 0.6901000142097473, 1.2103999853134155, 0.05590000003576279, 0.6940000057220459, -1.2073999643325806, -0.040699999779462814, 2.0829999446868896, 1.216599941253662, 0.07150000333786011, 2.085900068283081, -1.2081999778747559, -0.025599999353289604, 4.245100021362305, -0.035999998450279236, 0.04500000178813934, 4.9618000984191895, -1.0041999816894531, 0.007600000128149986, 4.786900043487549, 1.211300015449524, 0.10920000076293945, -1.0911999940872192, -0.00039999998989515007, -0.01209999993443489, 0.14339999854564667, 2.1510000228881836, 0.08749999850988388, 0.14949999749660492, -2.1489999294281006, -0.0843999981880188, 2.6296000480651855, 2.1619999408721924, 0.11540000140666962, 2.641200065612793, -2.1498000621795654, -0.05719999969005585, 5.776400089263916, 1.204200029373169, 0.1200999990105629 ]
[ 1, 4, 2, 1, 10, 1, 1, 3, 1, 2, 6, 2, 2, 7, 1, 2, 5, 1, 3, 5, 2, 3, 11, 1, 4, 12, 1, 4, 6, 1, 5, 13, 1, 6, 14, 1, 7, 8, 2, 7, 9, 1, 9, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3933000564575195, 0, 0, 2.0887999534606934, 0, 1.2081999778747559, 1.3942999839782715, 0.002199999988079071, 2.4179000854492188, 0.0017000000225380063, 0.012799999676644802, 2.4214999675750732, -0.6923999786376953, 0.01860000006854534, 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, -0.000699999975040555, -2.150399923324585, 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, -1.7354999780654907, -0.022700000554323196, 4.7241997718811035, 0.4494999945163727, -0.8924999833106995 ]
[ 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, 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 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "O", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3937000036239624, 0, 0, 2.0929999351501465, 0, 1.205199956893921, 1.3956999778747559, 0.0012000000569969416, 2.414299964904785, -0.0008999999845400453, 0.004699999932199717, 2.4142000675201416, -0.696399986743927, 0.0031999999191612005, 1.207800030708313, 2.138400077819824, 0.02250000089406967, 3.712100028991699, 2.2939000129699707, 1.4701000452041626, 4.183800220489502, 1.12090003490448, 1.7266000509262085, 4.948800086975098, 1.0300999879837036, 2.910099983215332, 5.613900184631348, -0.266400009393692, 2.9618000984191895, 6.34630012512207, 3.3708999156951904, 1.506600022315979, 5.103000164031982, 4.383299827575684, 2.4028000831604004, 4.881800174713135, 5.202600002288818, 2.530400037765503, 6.115600109100342, 1.8945000171661377, 3.7441000938415527, 5.577199935913086, 4.548399925231934, 2.9221999645233154, 3.8125998973846436, -0.5443000197410583, -0.00039999998989515007, -0.9413999915122986, 1.937600016593933, 0.002199999988079071, -0.9424999952316284, 3.1816000938415527, 0.006200000178068876, 1.201300024986267, -0.5428000092506409, 0.016499999910593033, 3.3584001064300537, -1.78410005569458, 0.006200000178068876, 1.208299994468689, 1.6165000200271606, -0.5767999887466431, 4.490300178527832, 3.142199993133545, -0.4449999928474426, 3.6222000122070312, 2.3940000534057617, 2.236599922180176, 3.3859000205993652, -0.3003000020980835, 2.2046000957489014, 7.145599842071533, -0.41780000925064087, 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 ]
[ 1, 17, 1, 1, 2, 2, 1, 6, 1, 2, 18, 1, 2, 3, 1, 3, 19, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 20, 1, 6, 21, 1, 7, 23, 1, 7, 8, 1, 7, 22, 1, 8, 24, 1, 8, 9, 1, 8, 12, 1, 9, 10, 1, 10, 15, 2, 10, 11, 1, 11, 27, 1, 11, 26, 1, 11, 25, 1, 12, 13, 1, 13, 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, -1.2070000171661377, 0, 2.089900016784668, 1.2092000246047974, 0, 2.089900016784668, -1.2092000246047974, 0, -1.0882999897003174, 0, 0, 0.15330000221729279, 2.1500000953674316, 0, 0.15330000221729279, -2.1500000953674316, 0, 2.6303000450134277, 2.1540000438690186, 0, 2.6303000450134277, -2.1540000438690186, 0, 4.276500225067139, 0, 0, 4.70359992980957, -0.8921999931335449, 0.4885999858379364, 5.030399799346924, 0.0019000000320374966, -2.0376999378204346, 4.703700065612793, 0.8912000060081482, 0.4903999865055084 ]
[ 1, 3, 2, 1, 4, 1, 1, 7, 1, 2, 5, 2, 2, 6, 1, 2, 12, 1, 3, 5, 1, 3, 8, 1, 4, 6, 2, 4, 9, 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 ]
[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.2045999765396118, 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, -0.020600000396370888, -1.2663999795913696, 1.276900053024292, 0.2685000002384186, 2.1424999237060547, 2.2806999683380127, -1.0419000387191772, 1.5378999710083008, 4.619800090789795, -0.6269000172615051, 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, -0.1624000072479248, -2.1466000080108643, 2.5408999919891357, 0.9293000102043152, -1.4053000211715698, 2.7544000148773193, -0.8188999891281128, -1.2649999856948853 ]
[ 1, 2, 2, 2, 10, 1, 2, 3, 1, 3, 4, 1, 3, 12, 1, 3, 11, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 13, 1, 6, 14, 1, 6, 7, 2, 7, 15, 1, 7, 8, 1, 8, 16, 1, 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 ]
[ "C", "C", "C", "C", "C", "C", "C", "S", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3977999687194824, 0, 0, 2.094899892807007, 0, 1.205899953842163, 1.4017000198364258, 0.000699999975040555, 2.4149999618530273, 0.007600000128149986, 0, 2.4168999195098877, -0.6934000253677368, 0.0005000000237487257, 1.2136000394821167, -0.7470999956130981, -0.0020000000949949026, -1.2869000434875488, -1.0017999410629272, -1.7740999460220337, -1.7236000299453735, -1.917199969291687, -1.6390000581741333, -3.29229998588562, 1.94350004196167, -0.005799999926239252, -0.9416000247001648, 3.1830999851226807, -0.0019000000320374966, 1.2024999856948853, 1.9473999738693237, 0.0003000000142492354, 3.355799913406372, -0.5350000262260437, -0.002300000051036477, 3.3601999282836914, -1.7818000316619873, -0.005200000014156103, 1.2201999425888062, -0.19189999997615814, 0.5128999948501587, -2.0927999019622803, -1.7217999696731567, 0.5138000249862671, -1.2044999599456787, -2.874000072479248, -1.123900055885315, -3.168100118637085, -1.3381999731063843, -1.1238000392913818, -4.064000129699707, -2.124300003051758, -2.656399965286255, -3.6482999324798584 ]
[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 15, 1, 7, 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, -0.06239999830722809, -0.04190000146627426, 0.8888999819755554, 1.063599944114685, 0.2678999900817871, 0.3395000100135803, 2.367300033569336, 0.5608999729156494, 2.0829999446868896, 1.2466000318527222, -1.0781999826431274, 1.3940000534057617, 1.669100046157837, -2.3320999145507812, 1.2416000366210938, 3.026900053024292, -2.6257998943328857, 0.6158000230789185, 3.419100046157837, -3.80649995803833, 0.13910000026226044, 2.460200071334839, -4.698599815368652, 0.28200000524520874, 1.1058000326156616, -4.402900218963623, 0.9072999954223633, 0.7088000178337097, -3.2232000827789307, 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, -0.10159999877214432, 0.3555000126361847, -5.091400146484375, 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, -0.007899999618530273, -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, -0.03200000151991844, 0.8463000059127808, 3.080199956893921, 0.37619999051094055, 1.8100999593734741, 2.6600000858306885, 0.6715999841690063, 0.6926000118255615, 4.468299865722656, 0.4074999988079071, 1.5223000049591064, 5.094900131225586, 0.7253999710083008, -0.516700029373169, 5.049499988555908, 0.032099999487400055, -0.6327000260353088, 6.129899978637695, 0.05790000036358833, 0.9247999787330627, 1.1478999853134155, -3.0353000164031982, 0.7264999747276306, 2.0908000469207764, -2.504499912261963, 1.3641999959945679, 1.1556999683380127, -4.363699913024902, 1.5144000053405762, 2.0992000102996826, -4.8815999031066895, 1.6051000356674194, -0.05860000103712082, -5.001699924468994, 1.9493999481201172, -0.08129999786615372, -6.035200119018555, 1.399399995803833, -1.2431999444961548, -4.2993998527526855, 1.5765999555587769, -2.2086000442504883, -4.76669979095459, 0.9577999711036682, -1.1778000593185425, -2.972899913787842, 0.7832000255584717, -2.0968000888824463, -2.394200086593628, -2.2590999603271484, -0.5210000276565552, -1.527999997138977, -0.7450000047683716, 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, 1, 9, 33, 2, 9, 10, 1, 11, 13, 1, 11, 12, 1, 13, 15, 2, 13, 14, 1, 15, 16, 1, 15, 17, 1, 17, 18, 1, 17, 19, 2, 19, 20, 1, 22, 31, 1, 22, 23, 1, 23, 24, 1, 23, 25, 1, 25, 27, 2, 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
[ "CHARGE=-1", "PM7" ]
Bi(III)I4(-) (PICIBI) H=-92.9 HR=PW91D
[ 1, 2, 3, 4, 5 ]
[ 83, 53, 53, 53, 53 ]
[ "Bi", "I", "I", "I", "I" ]
[ 0, 0, 0, 2.943000078201294, 0, 0, -1.006700038909912, 0, -2.767199993133545, -0.9887999892234802, 2.3773999214172363, 1.4227999448776245, -0.9592000246047974, -2.407599925994873, 1.3799999952316284 ]
[ 1, 2, 1, 1, 5, 1, 1, 4, 1 ]
-388.6936
null
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
C[Bi](Cl)Cl.c1ccc(-c2ccccn2)nc1
2024.03.5
C[Bi](Cl)Cl.C1=CC=NC(=C1)C2=NC=CC=C2
20240905
[ "PM7" ]
Bi(III)N2CCl2 (EDIGED) H=28.4 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 ]
[ 83, 17, 17, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Bi", "Cl", "Cl", "C", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.414900064468384, 0, 0, -0.9014999866485596, 0, -2.2402000427246094, -0.01730000041425228, 2.343600034713745, 0.039799999445676804, -0.04839999973773956, -0.11599999666213989, 2.527899980545044, -2.3257999420166016, -0.04470000043511391, 0.9911999702453613, -1.24399995803833, -0.16220000386238098, 3.1700000762939453, -1.3121999502182007, -0.2549000084400177, 4.567299842834473, -0.12960000336170197, -0.3021000027656555, 5.306099891662598, 1.0898000001907349, -0.2581000030040741, 4.642099857330322, 1.0894999504089355, -0.16529999673366547, 3.2421000003814697, -2.476099967956543, -0.11670000106096268, 2.339099884033203, -3.749300003051758, -0.1509000062942505, 2.924799919128418, -4.877999782562256, -0.11590000241994858, 2.1054000854492188, -4.716300010681152, -0.0494999997317791, 0.7272999882698059, -3.41510009765625, -0.01600000075995922, 0.2037000060081482, -1.049399971961975, 2.668100118637085, 0.10360000282526016, 0.44440001249313354, 2.657599925994873, -0.8963000178337097, 0.5694000124931335, 2.6603000164031982, 0.8956000208854675, -2.268699884414673, -0.2928999960422516, 5.082600116729736, -0.1679999977350235, -0.37459999322891235, 6.393700122833252, 2.0306999683380127, -0.29580000042915344, 5.186800003051758, 2.0385000705718994, -0.1307000070810318, 2.6740000247955322, -3.8708999156951904, -0.20600000023841858, 4.003799915313721, -5.874599933624268, -0.14239999651908875, 2.547600030899048, -5.5742998123168945, -0.02449999935925007, 0.05900000035762787, -3.2425999641418457, 0.03370000049471855, -0.8881999850273132 ]
[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 4, 18, 1, 4, 17, 1, 4, 19, 1, 5, 7, 2, 5, 11, 1, 6, 16, 2, 6, 12, 1, 7, 12, 1, 7, 8, 1, 8, 20, 1, 8, 9, 2, 9, 10, 1, 9, 21, 1, 10, 11, 2, 10, 22, 1, 11, 23, 1, 12, 13, 2, 13, 14, 1, 13, 24, 1, 14, 15, 2, 14, 25, 1, 15, 26, 1, 15, 16, 1, 16, 27, 1 ]
118.8256
null
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
3.1.0
[S-]CC[NH2+][Bi]1[NH2+]CCS1
2024.03.5
C(C[S])[NH2][Bi]1[NH2]CCS1
20240905
[ "CHARGE=1", "PM7" ]
Bi(III)N2S2(+) (FEMWUP) H=145.9 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]
[ 83, 16, 7, 6, 1, 1, 1, 1, 1, 1, 16, 6, 6, 7, 1, 1, 1, 1, 1, 1, 6 ]
[ "Bi", "S", "N", "C", "H", "H", "H", "H", "H", "H", "S", "C", "C", "N", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 2.654099941253662, 0, 0, 0.484499990940094, 0, -2.450200080871582, 1.9048999547958374, 0.4309000074863434, -2.693000078201294, 2.8196001052856445, -1.426800012588501, -1.9810999631881714, 3.91729998588562, -0.0406000018119812, -2.030100107192993, -0.155799999833107, 0.6187999844551086, -2.955199956893921, 0.3391999900341034, -0.9434000253677368, -2.8194000720977783, 2.179500102996826, 0.2669999897480011, -3.7639999389648438, 1.9844000339508057, 1.5335999727249146, -2.528700113296509, -0.29010000824928284, 2.6333999633789062, 0.1459999978542328, -0.6998000144958496, 2.71589994430542, 1.9358999729156494, 0.11029999703168869, 1.7692999839782715, 2.8134000301361084, -0.17440000176429749, 0.3343000113964081, 2.4647998809814453, 0.4715000092983246, -0.27900001406669617, 2.9697999954223633, -1.1193000078201294, 0.08320000022649765, 2.7683000564575195, -0.12759999930858612, 1.958400011062622, 3.88919997215271, 1.2073999643325806, 1.957900047302246, 2.7102999687194824, -1.7894999980926514, 2.5694000720977783, 2.077500104904175, -0.5012000203132629, 3.7704999446868896, 2.2379000186920166, 2.8684000968933105, -0.33489999175071716, -1.7948999404907227 ]
[ 1, 3, 1, 1, 11, 1, 1, 14, 1, 2, 21, 1, 3, 7, 1, 3, 8, 1, 3, 4, 1, 4, 9, 1, 4, 10, 1, 4, 21, 1, 5, 21, 1, 6, 21, 1, 11, 12, 1, 12, 19, 1, 12, 20, 1, 12, 13, 1, 13, 14, 1, 13, 18, 1, 13, 17, 1, 14, 16, 1, 14, 15, 1 ]
610.4456
null
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]
3.1.0
I.I.I[Bi](N1C=CC=C[CH-]1)N1C=CC=C[CH-]1.c1ccncc1
2024.03.5
C1=CC=NC=C1.C1=C[CH]N(C=C1)[Bi](N2C=CC=C[CH]2)I.[I].[I]
20240905
[ "PM7" ]
Bi(III)N3I3 (BIMCUV) H=71.3 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, 37 ]
[ 83, 53, 53, 7, 7, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 53 ]
[ "Bi", "I", "I", "N", "N", "N", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "I" ]
[ 0, 0, 0, 3.074700117111206, 0, 0, -0.007300000172108412, 0, -2.8654000759124756, 0.039900001138448715, -2.4347000122070312, 0.04320000112056732, 0.033399999141693115, 2.4347000122070312, 0.0406000018119812, -0.06430000066757202, -0.04780000075697899, 2.737600088119507, 0.9028000235557556, -3.148900032043457, -0.7139999866485596, 1.5931999683380127, -2.593899965286255, -1.3693000078201294, 0.9373000264167786, -4.547399997711182, -0.6782000064849854, 1.6452000141143799, -5.088500022888184, -1.302899956703186, 0.05779999867081642, -5.226099967956543, 0.1607999950647354, 0.0625, -6.315100193023682, 0.20430000126361847, -0.8292999863624573, -4.490799903869629, 0.9434999823570251, -1.531599998474121, -4.986999988555908, 1.6092000007629395, -0.8113999962806702, -3.094599962234497, 0.8614000082015991, -1.5023000240325928, -2.492799997329712, 1.4713000059127808, -0.8281999826431274, 3.096299886703491, 0.8465999960899353, -1.5089999437332153, 2.495300054550171, 1.468400001525879, -0.8687999844551086, 4.4934000968933105, 0.9014999866485596, -1.579699993133545, 4.990900039672852, 1.5572999715805054, 0.006000000052154064, 5.22790002822876, 0.10419999808073044, -0.008299999870359898, 6.317500114440918, 0.1251000016927719, 0.8989999890327454, 4.547399997711182, -0.7190999984741211, 1.600000023841858, 5.087600231170654, -1.3522000312805176, 0.8877999782562256, 3.1480000019073486, -0.7271999716758728, 1.590000033378601, 2.5917999744415283, -1.3687000274658203, 1.0980000495910645, -0.07699999958276749, 3.422100067138672, 2.027100086212158, -0.08860000222921371, 2.835599899291992, 1.1475000381469727, -0.093299999833107, 4.82289981842041, 2.106300115585327, -0.1168999969959259, 5.333700180053711, -0.046300001442432404, -0.07720000296831131, 5.537799835205078, -0.03970000147819519, -0.08959999680519104, 6.626800060272217, -1.250599980354309, -0.04450000077486038, 4.8379998207092285, -2.200900077819824, -0.031099999323487282, 5.36329984664917, -1.2180999517440796, -0.03060000017285347, 3.4386000633239746, -2.15310001373291, -0.0044999998062849045, 2.864300012588501, -3.062000036239624, 0.0010999999940395355, -0.02290000021457672 ]
[ 1, 3, 1, 1, 5, 1, 1, 4, 1, 4, 7, 1, 4, 15, 1, 5, 25, 1, 5, 17, 1, 6, 27, 2, 6, 35, 1, 7, 8, 1, 7, 9, 1, 9, 10, 1, 9, 11, 2, 11, 12, 1, 11, 13, 1, 13, 15, 2, 13, 14, 1, 15, 16, 1, 17, 19, 1, 17, 18, 1, 19, 21, 2, 19, 20, 1, 21, 23, 1, 21, 22, 1, 23, 24, 1, 23, 25, 2, 25, 26, 1, 27, 28, 1, 27, 29, 1, 29, 30, 1, 29, 31, 2, 31, 33, 1, 31, 32, 1, 33, 35, 2, 33, 34, 1, 35, 36, 1 ]
298.3192
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
271.66712
kJ/mol
MOPAC_1467/PM7_reference
Bi(III)N3S3 (FEMWOJ)
1,467
0
1
NCCS[Bi](SCCN)SCCN
3.1.0
NCCS[Bi](SCCN)SCCN
2024.03.5
C(CS[Bi](SCCN)SCCN)N
20240905
[ "PM7" ]
Bi(III)N3S3 (FEMWOJ) H=4.1 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 ]
[ 83, 16, 7, 16, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 16 ]
[ "Bi", "S", "N", "S", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "S" ]
[ 0, 0, 0, 2.6926000118255615, 0, 0, 0.7177000045776367, 0, -2.6092000007629395, -0.18809999525547028, -2.67549991607666, -0.21739999949932098, 0.23569999635219574, 2.5971999168395996, 0.7656000256538391, -2.6375999450683594, -0.5422999858856201, 0.19110000133514404, 3.045599937438965, 0.22769999504089355, -1.7926000356674194, 2.099400043487549, -0.5519999861717224, -2.7042999267578125, 0.4693000018596649, 1.6871999502182007, 3.057499885559082, -0.20509999990463257, 2.7434000968933105, 2.1814000606536865, -2.8046000003814697, -1.9739999771118164, 0.5715000033378601, 3.029900074005127, 1.304800033569336, -2.0280001163482666, 4.085999965667725, -0.11779999732971191, -1.9438999891281128, 2.072000026702881, -1.6318000555038452, -2.417099952697754, 2.476300001144409, -0.5199999809265137, -3.7509000301361084, 0.23489999771118164, 1.8662999868392944, 4.122900009155273, 1.5705000162124634, 1.7355999946594238, 2.964900016784668, 0.031099999323487282, 3.7581000328063965, 2.574700117111206, -1.3135000467300415, 2.644200086593628, 2.2207000255584717, -2.3020999431610107, -2.691200017929077, -1.4285000562667847, -2.4540998935699463, -2.1080000400543213, 1.6238000392913818, -3.8763999938964844, -2.272200107574463, 0.5615000128746033, 0.060600001364946365, -0.5874999761581421, -3.109299898147583, 0.6712999939918518, 0.9347000122070312, -2.9935998916625977, 1.2312999963760376, 2.780400037765503, 0.6746000051498413, -0.2637999951839447, 3.2339999675750732, 0.1598999947309494, -3.011699914932251, 0.06790000200271606, 0.9093000292778015, -3.105799913406372, -0.3393999934196472, -0.682200014591217, -2.011899948120117, -2.869499921798706, -0.3799999952316284, -2.2237000465393066, -3.9335999488830566, -0.16439999639987946, -0.08860000222921371, -0.025499999523162842, 2.6891000270843506 ]
[ 1, 4, 1, 1, 2, 1, 1, 31, 1, 2, 7, 1, 3, 23, 1, 3, 24, 1, 3, 8, 1, 4, 29, 1, 5, 26, 1, 5, 25, 1, 5, 10, 1, 6, 28, 1, 6, 11, 1, 6, 27, 1, 7, 8, 1, 7, 12, 1, 7, 13, 1, 8, 15, 1, 8, 14, 1, 9, 10, 1, 9, 31, 1, 9, 17, 1, 9, 16, 1, 10, 19, 1, 10, 18, 1, 11, 29, 1, 11, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 ]
[ 83, 7, 7, 8, 1, 6, 1, 1, 7, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 8, 6, 1, 1, 6, 8, 8, 6, 1, 1, 6, 1, 1, 7, 6, 6, 1, 1, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 8, 8, 1, 1, 6, 1 ]
[ "Bi", "N", "N", "O", "H", "C", "H", "H", "N", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "O", "C", "H", "H", "C", "O", "O", "C", "H", "H", "C", "H", "H", "N", "C", "C", "H", "H", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "O", "O", "H", "H", "C", "H" ]
[ 0, 0, 0, 2.6368000507354736, 0, 0, -0.6445000171661377, 0, -2.5552000999450684, 0.8503999710083008, 0.9369000196456909, 1.8824000358581543, 3.0272998809814453, 2.012500047683716, 0.5906000137329102, 2.4584999084472656, 1.9843000173568726, -1.5175000429153442, 2.90910005569458, 2.978800058364868, -1.7253999710083008, 2.6370999813079834, 1.3588000535964966, -2.4175000190734863, 0.9957000017166138, 2.0787999629974365, -1.2769999504089355, 0.2777999937534332, 2.321500062942505, -2.558500051498413, 0.7942000031471252, 3.0689001083374023, -3.194499969482422, -0.7312999963760376, 2.7520999908447266, -2.3343000411987305, 3.2304999828338623, -1.0068000555038452, -0.916700005531311, 4.285299777984619, -1.2364000082015991, -0.6521000266075134, 3.2427000999450684, -0.5950999855995178, -1.9479000568389893, 2.881700038909912, -0.3321000039577484, 1.4227999448776245, 3.938800096511841, -0.24539999663829803, 1.7218999862670898, 2.54830002784729, -1.3691999912261963, 1.6533000469207764, 2.0032999515533447, 0.6273999810218811, 2.2976999282836914, 2.5411999225616455, 1.0742000341415405, 3.304500102996826, 0.6604999899864197, 3.1454999446868896, -0.30489999055862427, 0.848800003528595, 4.163300037384033, -0.6829000115394592, 1.2390999794006348, 3.0218000411987305, 0.6384000182151794, -0.8533999919891357, 2.991499900817871, 0.07199999690055847, -1.3316999673843384, 1.8270000219345093, 0.1850000023841858, -1.4912999868392944, 4.034599781036377, 0.15770000219345093, -0.4830000102519989, -1.3523000478744507, -3.156899929046631, -0.5659000277519226, -1.3331999778747559, -4.262499809265137, -1.3127000331878662, -2.012500047683716, -2.796999931335449, 0.8707000017166138, -1.9837000370025635, -2.7562999725341797, 0.9605000019073486, -2.978800058364868, -3.2432000637054443, 1.7001999616622925, -1.3595000505447388, -3.150700092315674, 0.9955999851226807, -2.0773000717163086, -1.2791999578475952, 2.4140000343322754, -2.3201000690460205, -0.8973000049591064, 0.13510000705718994, -3.1440000534057617, -0.7161999940872192, 0.454800009727478, -4.161799907684326, -0.9922999739646912, -0.9212999939918518, -3.01990008354187, -1.045699954032898, 0.14169999957084656, -2.9911999702453613, 0.843999981880188, 0.1468999981880188, -1.8272000551223755, 1.3365000486373901, -2.038300037384033, -0.9293000102043152, -0.35370001196861267, -2.7142999172210693, -0.6370999813079834, -1.3808000087738037, -2.084399938583374, 0.329800009727478, -2.4423999786376953, 0.09719999879598618, 1.0083999633789062, -3.3550000190734863, -0.41850000619888306, 1.2375999689102173, -4.312600135803223, 1.0943000316619873, 0.597599983215332, -3.6201000213623047, -2.6333000659942627, 0.24609999358654022, -3.394200086593628, -2.2279000282287598, 1.36489999294281, -2.058000087738037, -3.8106000423431396, -1.1043000221252441, -1.6684000492095947, 0.21729999780654907, -4.034900188446045, 1.482200026512146, 2.904099941253662, -3.067199945449829, -1.5539000034332275, 2.4439001083374023, -2.751199960708618, 0.13570000231266022, 3.1777000427246094, 1.3538000583648682, -0.30230000615119934, 4.270400047302246, 1.3377000093460083, -0.48980000615119934 ]
[ 1, 40, 1, 1, 25, 1, 1, 4, 1, 2, 13, 1, 2, 52, 1, 2, 16, 1, 3, 43, 1, 3, 27, 1, 3, 42, 1, 4, 19, 1, 5, 52, 1, 6, 8, 1, 6, 7, 1, 6, 9, 1, 6, 52, 1, 9, 10, 1, 9, 21, 1, 10, 43, 1, 10, 11, 1, 10, 12, 1, 13, 15, 1, 13, 34, 1, 13, 14, 1, 16, 18, 1, 16, 17, 1, 16, 19, 1, 19, 20, 2, 21, 22, 1, 21, 24, 1, 21, 23, 1, 24, 26, 2, 24, 25, 1, 27, 28, 1, 27, 29, 1, 27, 30, 1, 30, 31, 1, 30, 32, 1, 30, 33, 1, 33, 34, 1, 33, 35, 1, 34, 50, 1, 34, 51, 1, 35, 37, 1, 35, 36, 1, 35, 38, 1, 38, 39, 2, 38, 49, 1, 40, 41, 1, 41, 42, 1, 41, 48, 2, 42, 46, 1, 42, 47, 1, 43, 44, 1, 43, 45, 1, 52, 53, 1 ]
-1,363.984
null
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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]
[ 83, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Bi", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.299499988555908, 0, 0, 1.301900029182434, 0, 1.944700002670288, 0.44510000944137573, 2.2263998985290527, -0.35510000586509705, -1.6557999849319458, 1.6359000205993652, -0.23340000212192535, -0.02239999920129776, -1.8911000490188599, -1.3759000301361084, 0.4641000032424927, 0.051899999380111694, -2.2516000270843506, 2.374799966812134, 0.015699999406933784, 1.2747000455856323, 3.710400104522705, 0.04349999874830246, 1.9391000270843506, -0.7915999889373779, 2.5427000522613525, -0.4081999957561493, -1.1811000108718872, 3.9602999687194824, -0.6622999906539917, 0.3301999866962433, -1.2115999460220337, -2.3831000328063965, 0.582099974155426, -1.8489999771118164, -3.708400011062622, 3.7569000720977783, -0.6859999895095825, 2.7611000537872314, 4.521699905395508, -0.17659999430179596, 1.2302000522613525, 3.9005000591278076, 1.038699984550476, 2.370500087738037, -1.0134999752044678, 4.218200206756592, -1.7200000286102295, -2.2439000606536865, 4.13100004196167, -0.4366999864578247, -0.5787000060081482, 4.65369987487793, -0.05730000138282776, 1.601099967956543, -2.266700029373169, -3.7381999492645264, -0.1200999990105629, -2.674299955368042, -3.894200086593628, 0.49619999527931213, -1.1226999759674072, -4.5295000076293945 ]
[ 1, 7, 1, 1, 4, 1, 1, 2, 1, 2, 8, 1, 3, 8, 2, 4, 10, 1, 5, 10, 2, 6, 12, 2, 7, 12, 1, 8, 9, 1, 9, 15, 1, 9, 16, 1, 9, 14, 1, 10, 11, 1, 11, 17, 1, 11, 18, 1, 11, 19, 1, 12, 13, 1, 13, 22, 1, 13, 21, 1, 13, 20, 1 ]
-1,058.9704
null
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
[ 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, 35, 16, 16, 16, 16, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35 ]
[ "Bi", "Br", "Br", "S", "S", "S", "S", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Br" ]
[ 0, 0, 0, 2.7511000633239746, 0, 0, -0.45350000262260437, 0, -2.7627999782562256, 0.7623999714851379, -2.815700054168701, -0.07119999825954437, -2.503200054168701, -1.6852999925613403, 0.19900000095367432, -2.4825000762939453, 1.7214000225067139, -0.052000001072883606, 0.8082000017166138, 2.80649995803833, -0.11810000240802765, 1.5068999528884888, -3.06850004196167, -1.7062000036239624, -0.7524999976158142, -3.8489999771118164, -0.20900000631809235, -1.8624000549316406, -3.331700086593628, 0.6801999807357788, -3.1933999061584473, -1.9646999835968018, -1.454699993133545, -2.9667999744415283, 2.1447999477386475, 1.6440999507904053, -1.8977999687194824, 3.3125, -0.7409999966621399, -0.6765999794006348, 3.874799966812134, -0.04529999941587448, 1.3875000476837158, 3.0613999366760254, -1.8172999620437622, 0.8708999752998352, -2.7370998859405518, -2.5378000736236572, 2.4367001056671143, -2.477099895477295, -1.7723000049591064, 1.7753000259399414, -4.116099834442139, -1.8724000453948975, -1.0765999555587769, -3.9305999279022217, -1.26419997215271, -0.47920000553131104, -4.882599830627441, 0.09189999848604202, -1.5370999574661255, -3.2358999252319336, 1.7422000169754028, -2.7005999088287354, -4.05649995803833, 0.703499972820282, -3.5274999141693115, -0.9962999820709229, -1.8614000082015991, -2.463900089263916, -2.3613998889923096, -2.1709001064300537, -4.057600021362305, -2.6335999965667725, -1.4300999641418457, -3.3124001026153564, 1.2249000072479248, 2.1435000896453857, -2.138200044631958, 2.5322000980377197, 2.2499001026153564, -3.7862000465393066, 2.867500066757202, 1.6698999404907227, -1.7120000123977661, 3.1266000270843506, -1.8228000402450562, -2.7262001037597656, 4.048299789428711, -0.7148000001907349, -0.869700014591217, 4.065100193023682, 1.0321999788284302, -0.42480000853538513, 4.86929988861084, -0.46790000796318054, 0.6177999973297119, 2.8808999061584473, -2.578399896621704, 1.7861000299453735, 4.070499897003174, -1.9606000185012817, 2.205399990081787, 2.3508999347686768, -2.030400037765503, -0.3118000030517578, -0.05299999937415123, 2.7258999347686768 ]
[ 1, 3, 1, 1, 2, 1, 1, 36, 1, 4, 8, 1, 4, 9, 1, 5, 11, 1, 5, 10, 1, 6, 13, 1, 6, 12, 1, 7, 15, 1, 7, 14, 1, 8, 16, 1, 8, 18, 1, 8, 17, 1, 9, 19, 1, 9, 20, 1, 9, 10, 1, 10, 22, 1, 10, 21, 1, 11, 24, 1, 11, 23, 1, 11, 25, 1, 12, 28, 1, 12, 26, 1, 12, 27, 1, 13, 29, 1, 13, 30, 1, 13, 14, 1, 14, 32, 1, 14, 31, 1, 15, 33, 1, 15, 35, 1, 15, 34, 1 ]
-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
[ 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 ]
[ 83, 16, 16, 6, 16, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16 ]
[ "Bi", "S", "S", "C", "S", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "S" ]
[ 0, 0, 0, 2.786099910736084, 0, 0, 1.2759000062942505, 0, -2.6182000637054443, -0.12250000238418579, -2.276400089263916, -0.08709999918937683, -2.547600030899048, -0.010700000450015068, 1.4150999784469604, 3.943700075149536, -0.04179999977350235, -2.2321999073028564, -2.017899990081787, 0.026499999687075615, 4.057400226593018, 2.7218000888824463, -0.01889999955892563, -1.7371000051498413, 4.137800216674805, -0.06539999693632126, -3.6503000259399414, -1.5895999670028687, 0.027899999171495438, 2.8104000091552734, -3.422800064086914, -0.01899999938905239, 4.3282999992370605, -1.0547000169754028, -2.812299966812134, -0.9681000113487244, -1.1753000020980835, -4.200300216674805, -1.0649000406265259, -0.37059998512268066, -5.030600070953369, -0.28679999709129333, 0.557200014591217, -4.475399971008301, 0.5911999940872192, 0.6863999962806702, -3.0880000591278076, 0.6959999799728394, 3.7297000885009766, 0.8378999829292297, -4.116099834442139, 3.7037999629974365, -0.9706000089645386, -4.089000225067139, 5.233699798583984, -0.08160000294446945, -3.7262001037597656, -3.928999900817871, 0.8629999756813049, 3.921600103378296, -3.864799976348877, -0.9445000290870667, 3.94320011138916, -3.4395999908447266, -0.006000000052154064, 5.426700115203857, -1.7003999948501587, -2.1914000511169434, -1.5913000106811523, -1.9005999565124512, -4.632800102233887, -1.75, -0.46799999475479126, -6.110799789428711, -0.3652999997138977, 1.1857000589370728, -5.122200012207031, 1.1993000507354736, 1.4223999977111816, -2.684999942779541, 1.393399953842163, 0.1477999985218048, 0.08429999649524689, 2.780100107192993 ]
[ 1, 4, 1, 1, 2, 1, 1, 28, 1, 2, 8, 1, 3, 8, 2, 4, 12, 2, 4, 16, 1, 5, 10, 2, 6, 9, 1, 6, 8, 1, 7, 10, 1, 7, 11, 1, 9, 17, 1, 9, 18, 1, 9, 19, 1, 10, 28, 1, 11, 20, 1, 11, 21, 1, 11, 22, 1, 12, 23, 1, 12, 13, 1, 13, 24, 1, 13, 14, 2, 14, 25, 1, 14, 15, 1, 15, 16, 2, 15, 26, 1, 16, 27, 1 ]
-45.1872
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
60.069688
kJ/mol
MOPAC_1472/PM7_reference
Bi(III)S6 (FEXMAW)
1,472
0
1
COC(=S)S[Bi](SC(=S)OC)SC(=S)OC
3.1.0
COC(=S)S[Bi](SC(=S)OC)SC(=S)OC
2024.03.5
COC(=S)S[Bi](SC(=S)OC)SC(=S)OC
20240905
[ "PM7" ]
Bi(III)S6 (FEXMAW) H=-82.9 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 ]
[ 83, 16, 16, 16, 16, 16, 16, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Bi", "S", "S", "S", "S", "S", "S", "O", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.7988998889923096, 0, 0, 1.2264000177383423, 0, -2.5820999145507812, -0.13289999961853027, 0.9419999718666077, 2.629300117492676, -0.7508000135421753, 2.7464001178741455, 0.28459998965263367, -0.18610000610351562, -2.6989998817443848, 0.7120000123977661, -2.568000078201294, -1.1990000009536743, -0.3880999982357025, 3.908400058746338, 0.00419999985024333, -2.259700059890747, -0.8148000240325928, 3.348900079727173, 2.916300058364868, -2.4472999572753906, -3.7711000442504883, 0.428600013256073, 2.702399969100952, 0.0008999999845400453, -1.728600025177002, 4.063399791717529, 0.0038999998942017555, -3.683000087738037, -0.6007999777793884, 2.4695000648498535, 1.9585000276565552, -1.2144999504089355, 4.6834001541137695, 2.5857999324798584, -1.850100040435791, -2.611999988555908, 0.23759999871253967, -3.8338000774383545, -3.9226999282836914, 0.10499999672174454, 5.157100200653076, 0.006800000090152025, -3.789799928665161, 3.628999948501587, 0.9075999855995178, -4.123799800872803, 3.634200096130371, -0.9031000137329102, -4.122300148010254, -1.2994999885559082, 5.144700050354004, 3.5796000957489014, -2.1826999187469482, 4.685200214385986, 2.0736000537872314, -0.4447000026702881, 5.186399936676025, 1.9904999732971191, -4.013299942016602, -4.973100185394287, 0.3734000027179718, -4.005899906158447, -3.761399984359741, -0.9646000266075134, -4.452199935913086, -3.2560999393463135, 0.7160000205039978 ]
[ 1, 2, 1, 1, 6, 1, 1, 4, 1, 2, 11, 1, 3, 11, 2, 4, 13, 1, 5, 13, 2, 6, 15, 1, 7, 15, 2, 8, 12, 1, 8, 11, 1, 9, 13, 1, 9, 14, 1, 10, 16, 1, 10, 15, 1, 12, 18, 1, 12, 19, 1, 12, 17, 1, 14, 22, 1, 14, 21, 1, 14, 20, 1, 16, 24, 1, 16, 23, 1, 16, 25, 1 ]
-346.8536
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-178.769768
kJ/mol
MOPAC_1473/PM7_reference
Bi(III)S6(3+) (CLBITU)
1,473
3
1
NC(=[NH2])S[Bi+3](SC(=[NH2])N)SC(=[NH2])N.NC(=S)N.NC(=S)N.NC(=S)N
3.1.0
NC(=[NH2+])S[Bi](SC(N)=[NH2+])SC(N)=[NH2+].NC(N)=S.NC(N)=S.NC(N)=S
2024.03.5
C(=[NH2])(N)S[Bi](SC(=[NH2])N)SC(=[NH2])N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N
20240905
[ "CHARGE=3", "PM7" ]
Bi(III)S6(3+) (CLBITU) H=546.4 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]
[ 83, 16, 7, 7, 6, 16, 16, 16, 16, 16, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Bi", "S", "N", "N", "C", "S", "S", "S", "S", "S", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.7857000827789307, 0, 0, 3.7209999561309814, 0, 2.5316998958587646, 3.4319000244140625, 2.1138999462127686, 1.5822999477386475, 3.339900016784668, 0.7723000049591064, 1.4946999549865723, -2.7862000465393066, -0.021800000220537186, 0.00559999980032444, -0.08240000158548355, 0.9883000254631042, -2.6034998893737793, 0.08630000054836273, -0.9854999780654907, 2.6034998893737793, -0.08879999816417694, 2.5773000717163086, 1.0530999898910522, 0.09040000289678574, -2.5710999965667725, -1.0688999891281128, -3.337899923324585, -0.7339000105857849, -1.5190000534057617, 1.1460000276565552, 0.14399999380111694, -3.5599000453948975, -1.1663999557495117, -0.1673000007867813, 3.550800085067749, -1.2789000272750854, 3.5111000537872314, 0.13259999454021454, 1.2695000171661377, -3.5116000175476074, -0.13989999890327454, -3.704400062561035, 0.0778999999165535, -2.5309998989105225, -3.441699981689453, -2.07069993019104, -1.6538000106811523, 0.7767000198364258, -0.8921999931335449, -4.339099884033203, 2.427000045776367, 0.5620999932289124, -3.553999900817871, -0.8233000040054321, 0.8756999969482422, 4.332799911499023, -2.438699960708618, -0.6114000082015991, 3.537400007247925, -2.527400016784668, 3.6517999172210693, 0.6215000152587891, -0.9318000078201294, 4.1203999519348145, -1.0183000564575195, 2.512700080871582, -3.6784000396728516, -0.6334999799728394, 0.9168000221252441, -4.103799819946289, 1.0180000066757202, 4.151100158691406, 0.36149999499320984, 3.3740999698638916, 3.8661999702453613, 2.592900037765503, 2.3624000549316406, 3.1470999717712402, 2.7095000743865967, 0.8144000172615051, -3.6147000789642334, 1.0813000202178955, -2.441499948501587, -4.140999794006348, -0.24860000610351562, -3.384200096130371, -3.1737000942230225, -2.6949000358581543, -0.9021000266075134, -3.871299982070923, -2.5183000564575195, -2.454699993133545, -0.18060000240802765, -1.2186000347137451, -4.3383002281188965, 1.393399953842163, -1.3447999954223633, -5.002600193023682, 2.720900058746338, 1.339900016784668, -2.975600004196167, 3.135999917984009, 0.19439999759197235, -4.177199840545654, -1.4529000520706177, 1.3143999576568604, 4.993500232696533, 0.125900000333786, 1.2258000373840332, 4.334199905395508, -3.156599998474121, -0.2635999917984009, 4.1620001792907715, -2.713099956512451, -1.3956999778747559, 2.958199977874756, -2.7985000610351562, 3.1868999004364014, 1.4780000448226929, -3.2230000495910645, 4.267399787902832, 0.21850000321865082, -1.5322999954223633, 4.775700092315674, -1.5046000480651855, 0.0017999999690800905, 4.025100231170654, -1.3997999429702759, 3.204200029373169, -4.292300224304199, -0.2207999974489212, 2.789099931716919, -3.222599983215332, -1.4930000305175781, -0.015200000256299973, -3.994800090789795, 1.399399995803833, 1.5170999765396118, -4.747099876403809, 1.520300030708313, 3.644700050354004, -1.0075000524520874, 2.4767000675201416 ]
[ 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 5, 1, 3, 5, 1, 3, 49, 1, 3, 26, 1, 4, 28, 1, 4, 5, 2, 4, 27, 1, 6, 11, 2, 7, 12, 2, 8, 13, 1, 9, 14, 1, 10, 15, 2, 11, 16, 1, 11, 17, 1, 12, 18, 1, 12, 19, 1, 13, 21, 2, 13, 20, 1, 14, 23, 2, 14, 22, 1, 15, 24, 1, 15, 25, 1, 16, 30, 1, 16, 29, 1, 17, 32, 1, 17, 31, 1, 18, 34, 1, 18, 33, 1, 19, 36, 1, 19, 35, 1, 20, 38, 1, 20, 37, 1, 21, 40, 1, 21, 39, 1, 22, 42, 1, 22, 41, 1, 23, 43, 1, 23, 44, 1, 24, 46, 1, 24, 45, 1, 25, 47, 1, 25, 48, 1 ]
2,286.1376
null
PW91D
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
2,230.565712
kJ/mol
MOPAC_1474/PM7_reference
Bi(V)C2F3 (XULFUF)
1,474
0
1
[C]1=CC=CC=C1.[C]1=CC=CC=C1.F[Bi](c1ccccc1)F
3.1.0
F[Bi](F)c1ccccc1.[c-]1ccccc1.[c-]1ccccc1
2024.03.5
C1=CC=[C]C=C1.C1=CC=[C]C=C1.C1=CC=C(C=C1)[Bi](F)F
20240905
[ "PM7" ]
Bi(V)C2F3 (XULFUF) H=76.1 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, 9, 6, 9, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Bi", "F", "C", "F", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.8555999994277954, 0, 0, -0.002899999963119626, 0, -2.2328999042510986, -1.8560999631881714, 0.004600000102072954, 0.0017999999690800905, 1.0628000497817993, 0.6001999974250793, -2.8821001052856445, 1.048200011253357, 0.590399980545044, -4.280300140380859, -0.0071000000461936, -0.003000000026077032, -4.971199989318848, -1.0601999759674072, -0.5946999788284302, -4.275899887084961, -1.0707000494003296, -0.6013000011444092, -2.877500057220459, -0.0019000000320374966, -1.9341000318527222, 1.115399956703186, 1.0616999864578247, -2.797800064086914, 0.9150000214576721, 1.0484000444412231, -4.0046000480651855, 1.6212999820709229, -0.0034000000450760126, -4.3053998947143555, 2.484999895095825, -1.0546000003814697, -3.406100034713745, 2.6552000045776367, -1.06659996509552, -2.191200017929077, 1.962499976158142, 0.0017999999690800905, 1.930999994277954, 1.1205999851226807, -1.0520000457763672, 2.803299903869629, 0.9070000052452087, -1.0399999618530273, 4.007199764251709, 1.618299961090088, 0.0007999999797903001, 4.2967000007629395, 2.4990999698638916, 1.0424000024795532, 3.3886001110076904, 2.6816000938415527, 1.055400013923645, 2.1761999130249023, 1.9848999977111816, 1.9036999940872192, 1.0644999742507935, -2.3580000400543213, 1.868899941444397, 1.049299955368042, -4.827499866485596, -0.00860000029206276, -0.00419999985024333, -6.059100151062012, -1.882599949836731, -1.054800033569336, -4.819399833679199, -1.9105000495910645, -1.0640000104904175, -2.350399971008301, 1.9002000093460083, -2.57669997215271, 0.2476000040769577, 1.867300033569336, -4.709000110626221, 1.492900013923645, -0.0038999998942017555, -5.247399806976318, 3.0292999744415283, -1.8741999864578247, -3.6461000442504883, 3.328900098800659, -1.9048000574111938, -1.5023000240325928, 2.1036999225616455, -1.8823000192642212, 2.59089994430542, 0.22679999470710754, -1.8517999649047852, 4.718200206756592, 1.4808000326156616, 0.00009999999747378752, 5.236499786376953, 3.0471999645233154, 1.8535000085830688, 3.619800090789795, 3.3687000274658203, 1.885699987411499, 1.4797999858856201, 2.1359000205993652 ]
[ 1, 2, 1, 1, 4, 1, 1, 16, 1, 3, 5, 2, 3, 9, 1, 5, 6, 1, 5, 22, 1, 6, 7, 2, 6, 23, 1, 7, 24, 1, 7, 8, 1, 8, 25, 1, 8, 9, 2, 9, 26, 1, 10, 11, 2, 10, 15, 1, 11, 27, 1, 11, 12, 1, 12, 28, 1, 12, 13, 2, 13, 14, 1, 13, 29, 1, 14, 15, 2, 14, 30, 1, 15, 31, 1, 16, 17, 2, 16, 21, 1, 17, 32, 1, 17, 18, 1, 18, 33, 1, 18, 19, 2, 19, 20, 1, 19, 34, 1, 20, 21, 2, 20, 35, 1, 21, 36, 1 ]
318.4024
null
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
[ "PM7" ]
Bi(V)C4F (ILIKAP) H=171.7 HR=PW91D
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 ]
[ 83, 9, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]
[ "Bi", "F", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]
[ 0, 0, 0, 1.8868999481201172, 0, 0, 0.11490000039339066, 0, -2.2276999950408936, -2.233599901199341, -0.02500000037252903, 0.11959999799728394, 1.2872999906539917, -0.4050000011920929, -4.2642998695373535, 0.1850000023841858, 0.05979999899864197, -4.978600025177002, -0.9532999992370605, 0.4970000088214874, -4.303400039672852, -0.9977999925613403, 0.4733999967575073, -2.907399892807007, -2.92930006980896, -0.993399977684021, -0.595300018787384, -4.321599960327148, -1.0583000183105469, -0.5059000253677368, -5.014200210571289, -0.15539999306201935, 0.29840001463890076, -4.311200141906738, 0.8108000159263611, 1.0144000053405762, -2.918100118637085, 0.875, 0.9254999756813049, 0.29249998927116394, 1.9490000009536743, 1.0351999998092651, -0.32989999651908875, 3.0673999786376953, 0.5033000111579895, -0.1599999964237213, 4.283999919891357, 1.170300006866455, 0.6187000274658203, 4.352200031280518, 2.324199914932251, 1.2418999671936035, 3.208199977874756, 2.8199000358581543, 1.0875999927520752, 1.9803999662399292, 2.169100046157837, 0.2199999988079071, -1.9129999876022339, 1.1292999982833862, -0.748199999332428, -2.1796998977661133, 2.085099935531616, -0.6552000045776367, -3.3831000328063965, 2.7888998985290527, 0.38609999418258667, -4.272600173950195, 2.5280001163482666, 1.3453999757766724, -3.966399908065796, 1.5648000240325928, 1.2726999521255493, -2.767199993133545, 0.8485000133514404, 2.147200107574463, -0.7947999835014343, -2.3290998935699463, 2.176800012588501, -0.7401000261306763, -4.792900085449219, 0.2134000062942505, 0.08320000022649765, -6.065499782562256, -1.8127000331878662, 0.8596000075340271, -4.862599849700928, -1.9046000242233276, 0.8180999755859375, -2.4040000438690186, -2.421299934387207, -1.7182999849319458, -1.2318999767303467, -4.866000175476074, -1.8151999711990356, -1.0635000467300415, -6.09660005569458, -0.20589999854564667, 0.3677999973297119, -4.8470001220703125, 1.5151000022888184, 1.6441999673843384, -2.401599884033203, 1.6424000263214111, 1.5023000240325928, -0.9369000196456909, 3.04010009765625, -0.4020000100135803, -0.6371999979019165, 5.180799961090088, 0.7817999720573425, 0.7458999752998352, 5.302999973297119, 2.836699962615967, 1.8594000339508057, 3.268199920654297, 3.7135000228881836, 1.6062999963760376, 1.0993000268936157, 2.555500030517578, -1.5781999826431274, -1.503000020980835, 2.302299976348877, -1.4018000364303589, -3.624000072479248, 3.5422000885009766, 0.4505999982357025, -5.207799911499023, 3.0794999599456787, 2.159600019454956, -4.659900188446045, 1.3676999807357788, 2.045599937438965, -2.5394999980926514, 0.10930000245571136, 1.2628999948501587, -0.43869999051094055, -2.8661999702453613 ]
[ 1, 3, 1, 1, 2, 1, 1, 14, 1, 3, 8, 2, 3, 46, 1, 4, 9, 2, 4, 13, 1, 5, 6, 1, 5, 27, 1, 5, 46, 2, 6, 28, 1, 6, 7, 2, 7, 29, 1, 7, 8, 1, 8, 30, 1, 9, 31, 1, 9, 10, 1, 10, 32, 1, 10, 11, 2, 11, 33, 1, 11, 12, 1, 12, 13, 2, 12, 34, 1, 13, 35, 1, 14, 15, 2, 14, 19, 1, 15, 36, 1, 15, 16, 1, 16, 37, 1, 16, 17, 2, 17, 18, 1, 17, 38, 1, 18, 19, 2, 18, 39, 1, 19, 40, 1, 20, 25, 2, 20, 21, 1, 21, 41, 1, 21, 22, 2, 22, 23, 1, 22, 42, 1, 23, 24, 2, 23, 43, 1, 24, 25, 1, 24, 44, 1, 25, 45, 1, 26, 46, 1 ]
718.3928
null
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", "PM7" ]
Bi2Br4 H=-39.4 HR=PW91D
[ 1, 2, 3, 4, 5, 6 ]
[ 83, 83, 35, 35, 35, 35 ]
[ "Bi", "Bi", "Br", "Br", "Br", "Br" ]
[ 0, 0, 0, 3.34060001373291, 0, 0, 3.4237000942230225, 0, 2.6326000690460205, 3.4238998889923096, 2.625499963760376, -0.19329999387264252, -0.0835999995470047, 0.015399999916553497, -2.632499933242798, -0.08340000361204147, -2.626499891281128, 0.1784999966621399 ]
[ 1, 5, 1, 1, 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, 2, 3, 4, 5, 6, 7, 8 ]
[ 83, 83, 35, 35, 35, 35, 35, 35 ]
[ "Bi", "Bi", "Br", "Br", "Br", "Br", "Br", "Br" ]
[ 0, 0, 0, 3.940000057220459, 0, 0, 1.5580999851226807, 0, 2.1707000732421875, 2.3777999877929688, -0.3714999854564667, -2.135999917984009, -1.516700029373169, -1.9586000442504883, 0.8901000022888184, -1.4983999729156494, 1.9947999715805054, 0.8546000123023987, 5.595200061798096, -1.9371999502182007, -0.6675000190734863, 5.279300212860107, 1.9789999723434448, -1.1109000444412231 ]
[ 1, 6, 1, 1, 5, 1, 1, 3, 1, 2, 4, 1, 2, 8, 1, 2, 7, 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 ]
[ 83, 83, 17, 17, 17, 17 ]
[ "Bi", "Bi", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 3.367799997329712, 0, 0, 3.489000082015991, 0, 2.367300033569336, 3.4988999366760254, 2.349100112915039, -0.28029999136924744, -0.13109999895095825, 0.17829999327659607, -2.358799934387207, -0.120899997651577, -2.3647000789642334, 0.11029999703168869 ]
[ 1, 5, 1, 1, 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 ]
[ 83, 83, 17, 17, 17, 17, 17, 17 ]
[ "Bi", "Bi", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
[ 0, 0, 0, 3.841099977493286, 0, 0, 2.0257999897003174, 0, 1.6556999683380127, 1.8149000406265259, -0.016699999570846558, -1.6557999849319458, -1.0394999980926514, -1.830299973487854, -1.0645999908447266, -0.9629999995231628, 1.9033000469207764, -1.003000020980835, 4.885799884796143, -1.8095999956130981, 1.0947999954223633, 4.798099994659424, 1.9213999509811401, 0.9735999703407288 ]
[ 1, 4, 1, 1, 5, 1, 1, 6, 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 ]
[ 83, 83, 9, 9, 9, 9 ]
[ "Bi", "Bi", "F", "F", "F", "F" ]
[ 0, 0, 0, 2.2286999225616455, 0, 0, 1.1136000156402588, 0, 1.8339999914169312, 3.857800006866455, -0.007400000002235174, -0.00989999994635582, -1.62909996509552, 0.005499999970197678, -0.014800000004470348, 1.1168999671936035, 0.004699999932199717, -1.8357000350952148 ]
[ 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 ]
[ "Bi", "Bi", "F", "F", "F", "F", "F", "F" ]
[ 0, 0, 0, 3.483799934387207, 0, 0, 1.7443000078201294, 0, -1.0959999561309814, 1.746399998664856, 0.032999999821186066, 1.0916999578475952, -0.44920000433921814, 1.6577999591827393, -0.048700001090765, -0.39899998903274536, -1.6719000339508057, 0.05689999833703041, 3.946899890899658, 1.657099962234497, -0.004600000102072954, 3.913599967956543, -1.6647000312805176, 0.020899999886751175 ]
[ 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", "Bi", "I", "I", "I", "I" ]
[ 0, 0, 0, 3.3545000553131104, 0, 0, 3.4565000534057617, 0, 2.8299999237060547, 3.4560999870300293, 2.817699909210205, -0.2632000148296356, -0.10419999808073044, -0.01119999960064888, -2.8296000957489014, -0.10459999740123749, -2.8160998821258545, 0.2759000062942505 ]
[ 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, 0, 0, 3.999799966812134, 0, 0, 1.198799967765808, 0, -2.6080000400543213, 2.7939000129699707, 1.2890000343322754, 2.265000104904175, -2.193000078201294, 1.687999963760376, -0.7476000189781189, -1.3909000158309937, -2.4707000255584717, -0.3801000118255615, 6.199999809265137, 1.8313000202178955, -0.15919999778270721, 5.372200012207031, -1.969099998474121, 1.5563000440597534 ]
[ 1, 3, 1, 1, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.3940000534057617, 0, 0, 2.092900037765503, 0, 1.204800009727478, 1.3980000019073486, -0.0027000000700354576, 2.4163999557495117, 0.001500000013038516, -0.00419999985024333, 2.414900064468384, -0.694599986076355, -0.002199999988079071, 1.208400011062622, 2.1487998962402344, -0.0203000009059906, 3.7116000652313232, 2.495300054550171, -1.47160005569458, 4.0929999351501465, 3.216900110244751, -1.4904999732971191, 5.404600143432617, 4.601099967956543, -1.3079999685287476, 5.444799900054932, 5.269700050354004, -1.311900019645691, 6.666399955749512, 4.560100078582764, -1.4966000318527222, 7.851900100708008, 3.178499937057495, -1.6766999959945679, 7.8130998611450195, 2.506700038909912, -1.6739000082015991, 6.592899799346924, -0.5444999933242798, 0.0020000000949949026, -0.941100001335144, 1.937000036239624, 0.001500000013038516, -0.942799985408783, 3.180500030517578, 0.0010000000474974513, 1.2019000053405762, -0.5436999797821045, -0.007600000128149986, 3.356100082397461, -1.7826999425888062, -0.002099999925121665, 1.2094000577926636, 3.075500011444092, 0.5852000117301941, 3.6429998874664307, 1.5591000318527222, 0.45159998536109924, 4.523900032043457, 1.569100022315979, -2.080199956893921, 4.134099960327148, 3.1080000400543213, -1.9361000061035156, 3.293600082397461, 5.1570000648498535, -1.1632000207901, 4.521200180053711, 6.348199844360352, -1.170699954032898, 6.695499897003174, 5.0833001136779785, -1.500100016593933, 8.805000305175781, 2.6233999729156494, -1.8207999467849731, 8.737700462341309, 1.4284000396728516, -1.8142999410629272, 6.566500186920166 ]
[ 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, 7, 1, 5, 6, 2, 5, 18, 1, 6, 19, 1, 7, 20, 1, 7, 8, 1, 7, 21, 1, 8, 23, 1, 8, 22, 1, 8, 9, 1, 9, 10, 2, 9, 14, 1, 10, 24, 1, 10, 11, 1, 11, 25, 1, 11, 12, 2, 12, 13, 1, 12, 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" ]
[ 0, 0, 0, 2.418100118637085, 0, 0, -0.8195000290870667, 0, -2.275099992752075, -0.7971000075340271, 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" ]
[ 0, 0, 0, 2.4584999084472656, 0, 0, 0, 0, -2.4584999084472656, 0.00019999999494757503, -2.458699941635132, -0.00279999990016222, 0, 2.4584999084472656, 0.004600000102072954, 0.0003000000142492354, -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, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "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, 1.539199948310852, 0, 0, 2.1136999130249023, 0, 1.4242000579833984, 1.53410005569458, -1.138200044631958, 2.276900053024292, -0.0052999998442828655, -1.1375999450683594, 2.270699977874756, -0.6069999933242798, 0.12970000505447388, 2.9086999893188477, -1.4169000387191772, 0.9508000016212463, 1.8934999704360962, -0.6014999747276306, 1.270900011062622, 0.6316999793052673, -0.4327000081539154, -1.200600028038025, 0.8177000284194946, -1.0426000356674194, -2.1268999576568604, 0.35280001163482666, 1.9141000509262085, 0.8770999908447266, -0.5590000152587891, 1.9057999849319458, -0.8877999782562256, -0.5523999929428101, 1.9074000120162964, 0.9733999967575073, 1.909500002861023, 3.21560001373291, -0.08760000020265579, 1.3833999633789062, 1.9046000242233276, -1.0601999759674072, 3.315500020980835, 1.9014999866485596, -2.1129000186920166, 1.8985999822616577, -1.25600004196167, -0.14959999918937683, 3.7592999935150146, 0.19370000064373016, 0.7583000063896179, 3.3410000801086426, -1.2484999895095825, 1.7829999923706055, -0.10490000247955322, 0.19910000264644623, 1.992799997329712, 0.8773000240325928, -0.36730000376701355, -0.10499999672174454, -1.0478999614715576, -0.3743000030517578, -2.0397000312805176, 2.8125, -2.3375000953674316, 0.398499995470047, 1.6162999868392944, -1.7640000581741333, 1.889799952507019, 2.36299991607666 ]
[ 1, 21, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 16, 1, 4, 5, 1, 4, 15, 1, 5, 9, 1, 5, 22, 1, 5, 6, 1, 6, 7, 1, 6, 18, 1, 6, 17, 1, 7, 8, 1, 7, 23, 1, 7, 24, 1, 8, 19, 1, 8, 20, 1, 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, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 1.541599988937378, 0.7695000171661377, 0, 0, 0.785099983215332, 0, 0, -0.785099983215332, 0, 1.541599988937378, -0.7695000171661377, 0, 2.08240008354187, 0, 1.1859999895095825, 1.5509999990463257, 0, 2.1322999000549316, 3.155400037765503, 0, 1.3594000339508057, 2.1145999431610107, 1.4667999744415283, -0.5720999836921692, 2.1147000789642334, -1.4667999744415283, -0.5720999836921692, -0.4368000030517578, 1.2268999814987183, -0.8978000283241272, -0.45910000801086426, 1.2466000318527222, 0.8755999803543091, -0.4368000030517578, -1.2268999814987183, -0.8978000283241272, -0.45910000801086426, -1.2466000318527222, 0.8756999969482422 ]
[ 1, 8, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 2, 10, 1, 2, 3, 1, 2, 11, 1, 3, 12, 1, 3, 4, 1, 3, 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, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.5829999446868896, 0, 0, 2.0620999336242676, 1.4502999782562256, 0, 0.5209000110626221, 1.4502999782562256, 0, 0.5209000110626221, -0.7251999974250793, -1.25600004196167, 0.5209000110626221, -0.7251999974250793, 1.25600004196167, 2.0620999336242676, -0.7251999974250793, 1.25600004196167, 2.0620999336242676, -0.7251999974250793, -1.25600004196167, 3.694000005722046, 0, 0, -1.1109999418258667, 0, 0, 2.4474000930786133, 1.9891999959945679, -0.8822000026702881, 2.4474000930786133, 1.9891999959945679, 0.8822000026702881, 0.1356000006198883, 1.9891999959945679, 0.8822000026702881, 0.1356000006198883, 1.9891999959945679, -0.8822000026702881, 0.1356000006198883, -0.2305999994277954, -2.163800001144409, 0.1356000006198883, -1.7585999965667725, -1.281599998474121, 0.1356000006198883, -1.7585999965667725, 1.281599998474121, 0.1356000006198883, -0.2305999994277954, 2.163800001144409, 2.4474000930786133, -0.2305999994277954, 2.163800001144409, 2.4474000930786133, -1.7585999965667725, 1.281599998474121, 2.4474000930786133, -1.7585999965667725, -1.281599998474121, 2.4474000930786133, -0.2305999994277954, -2.163800001144409 ]
[ 1, 5, 1, 1, 10, 1, 1, 4, 1, 1, 6, 1, 2, 8, 1, 2, 9, 1, 2, 3, 1, 2, 7, 1, 3, 11, 1, 3, 4, 1, 3, 12, 1, 4, 14, 1, 4, 13, 1, 5, 15, 1, 5, 16, 1, 5, 8, 1, 6, 7, 1, 6, 17, 1, 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, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]
[ 6, 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", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.538699984550476, 0, 0, 2.0601000785827637, 0, 1.4508999586105347, 0.8744999766349792, 0.007600000128149986, 2.4365999698638916, 0.024800000712275505, 1.2663999795913696, 2.1923000812530518, -0.46970000863075256, 1.2776000499725342, 0.7329000234603882, -0.5077000260353088, -1.2483999729156494, 0.7426000237464905, 0.008100000210106373, -1.2437000274658203, 2.194499969482422, -1.8739999532699585, 1.3885999917984009, 0.6852999925613403, -0.8338000178337097, -1.2651000022888184, 2.9070000648498535, 0.5990999937057495, -2.1542000770568848, 2.39490008354187, -0.3910999894142151, 0.007400000002235174, -1.0397000312805176, 1.920699954032898, 0.878000020980835, -0.5490000247955322, 1.9139000177383423, -0.8841999769210815, -0.5442000031471252, 2.7044999599456787, 0.8777999877929688, 1.6292999982833862, 2.6933999061584473, -0.8853999972343445, 1.6318000555038452, 1.253600001335144, 0.00570000009611249, 3.481300115585327, -0.8360000252723694, 1.298699975013733, 2.8840999603271484, 0.6115999817848206, 2.175100088119507, 2.4077999591827393, -0.15389999747276306, 2.196000099182129, 0.1915999948978424, -1.6105999946594238, -1.284999966621399, 0.7196999788284302, -0.1679999977350235, -2.1584999561309814, 0.21719999611377716, -2.304800033569336, 0.6247000098228455, 1.1141999959945679 ]
[ 1, 12, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 15, 1, 3, 16, 1, 3, 4, 1, 4, 5, 1, 4, 8, 1, 4, 17, 1, 5, 6, 1, 5, 19, 1, 5, 18, 1, 6, 20, 1, 6, 9, 1, 7, 22, 1, 7, 21, 1, 7, 8, 1, 8, 11, 1, 8, 10, 1, 9, 23, 1 ]
-284.512
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-284.779776
kJ/mol
MOPAC_1491/PM7_reference
Bicyclo[2.2.1]heptan-7-ol
1,491
0
1
OC1C2CCC1CC2
3.1.0
OC1C2CCC1CC2
2024.03.5
C1CC2CCC1C2O
20240905
[ "PM7" ]
Bicyclo[2.2.1]heptan-7-ol H=-52.0 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, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "O", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.5499000549316406, 0, 0, 1.9185999631881714, 0, 1.513800024986267, 0.5418000221252441, -0.0031999999191612005, 2.225399971008301, -0.10809999704360962, -1.3910000324249268, 2.003499984741211, -0.47679999470710754, -1.388700008392334, 0.49230000376701355, -0.2750999927520752, 0.8996999859809875, 1.246500015258789, -0.45739999413490295, 0.329800009727478, -0.9343000054359436, 1.9502999782562256, 0.8865000009536743, -0.5115000009536743, 1.9586999416351318, -0.8762999773025513, -0.5198000073432922, 0.5641000270843506, 0.32420000433921814, 3.266200065612793, -0.9932000041007996, -1.5269999504089355, 2.6405999660491943, 0.5824999809265137, -2.2083001136779785, 2.2528998851776123, -1.555899977684021, -1.5228999853134155, 0.3336000144481659, 0.0203000009059906, -2.2049999237060547, -0.04960000142455101, -1.6187000274658203, 1.0571999549865723, 1.5746999979019165, 2.5071001052856445, 0.8876000046730042, 1.785099983215332, 2.522200107574463, -0.8754000067710876, 1.7869000434875488, -2.0768001079559326, 0.19990000128746033, 1.6784000396728516, 0.0794999971985817, 1.9407000541687012, 1.1634000539779663 ]
[ 1, 8, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 17, 1, 3, 18, 1, 3, 4, 1, 4, 7, 1, 4, 5, 1, 4, 11, 1, 5, 6, 1, 5, 13, 1, 5, 12, 1, 6, 15, 1, 6, 14, 1, 7, 20, 1, 7, 16, 1, 16, 19, 1 ]
-217.568
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-219.798072
kJ/mol
MOPAC_1492/PM7_reference
Bicyclo[2.2.2]octanone
1,492
0
1
O=C1CC2CCC1CC2
3.1.0
O=C1CC2CCC1CC2
2024.03.5
C1CC2CCC1CC2=O
20240905
[ "PM7" ]
Bicyclo[2.2.2]octanone H=-52.2 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, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.538699984550476, 0, 0, 2.069000005722046, 0, 1.448199987411499, 0.8903999924659729, 0.019999999552965164, 2.4426000118255615, 0.04479999840259552, 1.2789000272750854, 2.1872000694274902, -0.4526999890804291, 1.232800006866455, 0.7639999985694885, -0.5241000056266785, -1.2299000024795532, 0.7620000243186951, 0.014700000174343586, -1.2274999618530273, 2.2070999145507812, -1.1433000564575195, 2.0894999504089355, 0.2784000039100647, -0.3928000032901764, 0.01510000042617321, -1.0394999980926514, 1.910099983215332, -0.8845999836921692, -0.5472000241279602, 1.9179999828338623, 0.878600001335144, -0.552299976348877, 2.6963000297546387, -0.8902999758720398, 1.6277999877929688, 2.724100112915039, 0.8715999722480774, 1.6194000244140625, 1.2735999822616577, 0.022600000724196434, 3.4851999282836914, 0.6309000253677368, 2.201900005340576, 2.3566999435424805, -0.8098000288009644, 1.3414000272750854, 2.887399911880493, -0.2160000056028366, -2.1512999534606934, 0.23669999837875366, -1.628999948501587, -1.2352999448776245, 0.7595999836921692, 0.6036999821662903, -2.1410999298095703, 2.399199962615967, -0.8194000124931335, -1.247499942779541, 2.929800033569336 ]
[ 1, 10, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 5, 1, 4, 8, 1, 4, 15, 1, 5, 6, 1, 5, 16, 1, 5, 17, 1, 6, 9, 2, 7, 18, 1, 7, 19, 1, 7, 8, 1, 8, 20, 1, 8, 21, 1 ]
-218.4048
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-236.031992
kJ/mol
MOPAC_1493/PM7_reference
Bicyclo[3.2.1]octan-2-one
1,493
0
1
O=C1CCC2CC1CC2
3.1.0
O=C1CCC2CCC1C2
2024.03.5
C1CC2CC1CCC2=O
20240905
[ "PM7" ]
Bicyclo[3.2.1]octan-2-one H=-52.0 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]
[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "O", "H", "H" ]
[ 0, 0, 0, 1.5390000343322754, 0, 0, 2.1024999618530273, 0, 1.4423999786376953, 2.2572999000549316, -1.4889999628067017, 1.8320000171661377, 1.7448999881744385, -2.2860000133514404, 0.6121000051498413, -0.5875999927520752, -1.1734000444412231, 0.7972999811172485, 2.01990008354187, -1.3492000102996826, -0.5781000256538391, -0.3637000024318695, -0.03929999843239784, -1.0454000234603882, -0.37779998779296875, 0.9552000164985657, 0.41029998660087585, 1.919600009918213, 0.8597999811172485, -0.5817999839782715, 1.4387999773025513, 0.5364000201225281, 2.1356000900268555, 3.0731000900268555, 0.5185999870300293, 1.480299949645996, 3.311500072479248, -1.7364000082015991, 2.037899971008301, 1.7005000114440918, -1.7352999448776245, 2.7486000061035156, 2.2358999252319336, -3.2723000049591064, 0.5134000182151794, 1.483199954032898, -1.642300009727478, -1.4911999702453613, 3.090399980545044, -1.325600028038025, -0.8335000276565552, 0.2379000037908554, -2.438199996948242, 0.7135999798774719, -0.2815999984741211, -3.524899959564209, 0.7505999803543091, -1.6241999864578247, -1.3839000463485718, 0.462799996137619, -0.6766999959945679, -0.9007999897003174, 1.870300054550171 ]
[ 1, 8, 1, 1, 2, 1, 1, 9, 1, 1, 6, 1, 2, 10, 1, 2, 7, 1, 2, 3, 1, 3, 12, 1, 3, 4, 1, 3, 11, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 7, 1, 5, 15, 1, 5, 18, 1, 6, 20, 1, 6, 18, 1, 6, 21, 1, 7, 16, 1, 7, 17, 1, 18, 19, 2 ]
-217.568
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-227.919216
kJ/mol
MOPAC_1494/PM7_reference
Bicyclo[3.2.1]octan-3-one
1,494
0
1
O=C1CC2CCC(C1)C2
3.1.0
O=C1CC2CCC(C1)C2
2024.03.5
C1CC2CC1CC(=O)C2
20240905
[ "PM7" ]
Bicyclo[3.2.1]octan-3-one H=-52.9 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, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H" ]
[ 0, 0, 0, 1.5336999893188477, 0, 0, 2.078000068664551, 0, 1.4498000144958496, 2.1986000537872314, -1.4882999658584595, 1.8481999635696411, 1.7209999561309814, -2.290600061416626, 0.6126000285148621, -0.5837000012397766, -1.2347999811172485, 0.6500999927520752, 2.0246999263763428, -1.3468999862670898, -0.5690000057220459, -1.697100043296814, -1.200700044631958, 1.1164000034332275, -0.3874000012874603, 0.06679999828338623, -1.0372999906539917, -0.39079999923706055, 0.90420001745224, 0.5105999708175659, 1.9169000387191772, 0.8629999756813049, -0.5758000016212463, 1.4154000282287598, 0.5511999726295471, 2.1333999633789062, 3.056999921798706, 0.5012999773025513, 1.4977999925613403, 3.2388999462127686, -1.7454999685287476, 2.1005001068115234, 1.5982999801635742, -1.7197999954223633, 2.740600109100342, 2.2544000148773193, -3.25570011138916, 0.5264000296592712, 1.511299967765808, -1.6366000175476074, -1.4946000576019287, 3.100600004196167, -1.320199966430664, -0.7990000247955322, 0.20630000531673431, -2.524199962615967, 0.6726999878883362, -0.06289999932050705, -3.1047000885009766, 1.579300045967102, -0.12290000170469284, -3.1528000831604004, -0.17990000545978546 ]
[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 6, 1, 2, 11, 1, 2, 7, 1, 2, 3, 1, 3, 13, 1, 3, 4, 1, 3, 12, 1, 4, 5, 1, 4, 14, 1, 4, 15, 1, 5, 7, 1, 5, 16, 1, 5, 19, 1, 6, 19, 1, 6, 8, 2, 7, 17, 1, 7, 18, 1, 19, 21, 1, 19, 20, 1 ]
-221.3336
null
NIST
kJ/mol
null
null
null
null
null
null
null
null
null
null
null
-235.7684
kJ/mol
MOPAC_1495/PM7_reference
Bicyclo[3.2.1]octan-8-one
1,495
0
1
O=C1C2CCCC1CC2
3.1.0
O=C1C2CCCC1CC2
2024.03.5
C1CC2CCC(C1)C2=O
20240905
[ "PM7" ]
Bicyclo[3.2.1]octan-8-one H=-46.2 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, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 6, 1, 1, 1 ]
[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "O", "H", "C", "H", "H", "H" ]
[ 0, 0, 0, 1.5397000312805176, 0, 0, 2.126699924468994, 0, 1.4270999431610107, 2.2139999866485596, -1.4907000064849854, 1.8562999963760376, 1.6694999933242798, -2.3104000091552734, 0.6678000092506409, -0.5723999738693237, -1.1121000051498413, 0.8996999859809875, 1.9257999658584595, -1.3805999755859375, -0.5083000063896179, -0.366100013256073, -0.1266999989748001, -1.0377999544143677, -0.37540000677108765, 0.9836000204086304, 0.3361000120639801, 1.938599944114685, 0.8223000168800354, -0.6208000183105469, 1.5002000331878662, 0.5819000005722046, 2.1191000938415527, 3.1231000423431396, 0.4699999988079071, 1.4398000240325928, 3.255199909210205, -1.7723000049591064, 2.081899881362915, 1.6363999843597412, -1.6791000366210938, 2.773400068283081, 2.1665000915527344, -3.2916998863220215, 0.5684000253677368, 2.328399896621704, -1.6725000143051147, -1.5956000089645386, -0.14100000262260437, -3.145900011062622, 1.5449999570846558, 0.13830000162124634, -2.4665000438690186, 0.7193999886512756, -0.21140000224113464, -2.9556000232696533, -0.21089999377727509, -1.652999997138977, -1.2314000129699707, 0.6974999904632568, -0.4964999854564667, -0.79830002784729, 1.9586000442504883 ]
[ 1, 8, 1, 1, 2, 1, 1, 9, 1, 1, 6, 1, 2, 10, 1, 2, 7, 1, 2, 3, 1, 3, 12, 1, 3, 4, 1, 3, 11, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 7, 1, 5, 15, 1, 5, 18, 1, 6, 20, 1, 6, 18, 1, 6, 21, 1, 7, 16, 2, 17, 18, 1, 18, 19, 1 ]
-193.3008
null
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, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]
[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ 1.0860999822616577, 2.9405999183654785, 0, 1.743899941444397, 2.196199893951416, -1.1486999988555908, 1.0860999822616577, 1.451799988746643, 0, 1.743899941444397, 2.196199893951416, 1.1486999988555908, 0.4223000109195709, 3.7620999813079834, 0, 1.257699966430664, 2.196199893951416, -2.1203999519348145, 2.8239998817443848, 2.196199893951416, -1.2627999782562256, 0.4223000109195709, 0.6304000020027161, 0, 1.257699966430664, 2.196199893951416, 2.1203999519348145, 2.8239998817443848, 2.196199893951416, 1.2627999782562256 ]
[ 1, 2, 1, 1, 5, 1, 1, 3, 1, 1, 4, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 4, 1, 4, 10, 1, 4, 9, 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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]
[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Ti", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.412100076675415, 0, 0, 1.9874000549316406, 0, 1.3654999732971191, 1.246000051498413, -1.2007999420166016, 1.6064000129699707, 1.2401000261306763, -1.9674999713897705, 0.3801000118255615, 1.9697999954223633, -1.226199984550476, -0.6022999882698059, -2.1185998916625977, 0.45500001311302185, 1.0154999494552612, -2.3053998947143555, 0.5672000050544739, -0.4047999978065491, -2.083199977874756, -0.7211999893188477, -0.982699990272522, -1.712399959564209, -1.6260000467300415, 0.06319999694824219, -1.7440999746322632, -0.8942000269889832, 1.3097000122070312, 0.002899999963119626, 1.9448000192642212, 0.9160000085830688, 0.3479999899864197, 0.17399999499320984, -2.1098999977111816, 0.23919999599456787, 2.264400005340576, 2.2558000087738037, 0.26019999384880066, 3.593899965286255, 2.6744000911712646, 0.03629999980330467, 4.621300220489502, 1.7597999572753906, -0.23999999463558197, 4.3078999519348145, 0.4320000112056732, -0.2775000035762787, 2.976099967956543, 0.014299999922513962, 0.023800000548362732, -0.7289000153541565, -3.1257998943328857, 0.27559998631477356, -0.4146000146865845, -4.460400104522705, 0.8629000186920166, 0.8039000034332275, -4.79580020904541, 1.2253999710083008, 1.690600037574768, -3.785799980163574, 0.9886999726295471, 1.3703999519348145, -2.4474000930786133, 3.1210999488830566, 0.6901999711990356, -0.4381999969482422, 2.331700086593628, 0.6937000155448914, 2.1229000091552734, 0.9707000255584717, -1.5810999870300293, 2.5796000957489014, 0.9631999731063843, -3.0090999603271484, 0.29840001463890076, 2.2946999073028564, -1.6033999919891357, -1.565000057220459, -2.4072999954223633, 1.2034000158309937, 1.7447999715805054, -2.7462000846862793, 1.4160000085830688, -0.9114000201225281, -2.3333001136779785, -0.9990000128746033, -1.9991999864578247, -1.6776000261306763, -2.702500104904175, -0.026100000366568565, -1.7347999811172485, -1.3398000001907349, 2.294300079345703, 0.3993000090122223, 1.4836000204086304, 2.998199939727783, 0.45210000872612, 3.8290998935699463, 3.7184998989105225, 0.06710000336170197, 5.657100200653076, 2.0833001136779785, -0.43849998712539673, 5.102200031280518, -0.2849999964237213, -0.5572999715805054, 2.783900022506714, -1.0268000364303589, -0.41769999265670776, -1.6972999572753906, -2.894399881362915, 0.01209999993443489, -1.1234999895095825, -5.241799831390381, 1.045199990272522, 1.0546000003814697, -5.836299896240234, 1.7049000263214111, 2.634999990463257, -4.035900115966797, 1.347599983215332, 2.0773000717163086, -1.690999984741211 ]
[ 1, 13, 1, 1, 5, 1, 1, 12, 1, 1, 11, 1, 2, 6, 1, 2, 24, 1, 2, 3, 2, 3, 4, 1, 3, 25, 1, 4, 5, 1, 4, 26, 1, 5, 6, 1, 5, 27, 1, 6, 28, 1, 7, 8, 2, 7, 11, 1, 7, 29, 1, 8, 9, 1, 8, 30, 1, 9, 31, 1, 9, 10, 2, 10, 32, 1, 10, 11, 1, 11, 33, 1, 12, 18, 2, 12, 14, 1, 13, 19, 2, 13, 23, 1, 14, 15, 2, 14, 34, 1, 15, 16, 1, 15, 35, 1, 16, 17, 2, 16, 36, 1, 17, 37, 1, 17, 18, 1, 18, 38, 1, 19, 20, 1, 19, 39, 1, 20, 40, 1, 20, 21, 2, 21, 41, 1, 21, 22, 1, 22, 42, 1, 22, 23, 2, 23, 43, 1 ]
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
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]
[ 40, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Zr", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 2.6048998832702637, 0, 0, 2.1875, 0, 1.3596999645233154, 1.5080000162124634, -1.226099967956543, 1.6116000413894653, 1.5176000595092773, -1.9895000457763672, 0.4025999903678894, 2.1974000930786133, -1.2288999557495117, -0.5898000001907349, -2.0553998947143555, 0.6791999936103821, 1.379699945449829, -2.558799982070923, 0.3580000102519989, 0.08780000358819962, -2.3515000343322754, -1.0334999561309814, -0.13510000705718994, -1.6998000144958496, -1.5719000101089478, 1.0089000463485718, -1.5157999992370605, -0.5081999897956848, 1.9500999450683594, 0.31690001487731934, 2.166300058364868, 0.2985000014305115, -0.400299996137619, -0.4869000017642975, -2.1565001010894775, 0.1574999988079071, 3.227099895477295, 1.1727999448776245, 0.5285000205039978, 4.513299942016602, 0.7735000252723694, 1.051800012588501, 4.726099967956543, -0.503600001335144, 1.2175999879837036, 3.6547999382019043, -1.3803000450134277, 0.8547999858856201, 2.369800090789795, -0.9700999855995178, -0.14470000565052032, -1.7064000368118286, -2.766700029373169, -0.5315999984741211, -1.9278000593185425, -4.091400146484375, -1.1821000576019287, -0.9211999773979187, -4.803299903869629, -1.4509999752044678, 0.3010999858379364, -4.187699794769287, -1.062600016593933, 0.5117999911308289, -2.863100051879883, 3.207200050354004, 0.7559999823570251, -0.46790000796318054, 2.4068000316619873, 0.7615000009536743, 2.0843000411987305, 1.1672999858856201, -1.5710999965667725, 2.56820011138916, 1.1718000173568726, -2.9993999004364014, 0.2955000102519989, 2.4382998943328857, -1.5572999715805054, -1.583899974822998, -2.141900062561035, 1.6318000555038452, 1.867799997329712, -3.08240008354187, 1.0269999504089355, -0.5684999823570251, -2.6951000690460205, -1.5901999473571777, -0.9883999824523926, -1.4946000576019287, -2.6089999675750732, 1.1877000331878662, -1.152899980545044, -0.6136000156402588, 2.953700065612793, -0.2508000135421753, 3.061500072479248, 2.166300058364868, 0.4099000096321106, 5.351399898529053, 1.4535000324249268, 1.3339999914169312, 5.728000164031982, -0.8120999932289124, 1.6296000480651855, 3.8178999423980713, -2.372299909591675, 1.0156999826431274, 1.5126999616622925, -1.6581000089645386, 0.3555000126361847, -2.5023999214172363, -2.217600107192993, -0.32670000195503235, -2.881700038909912, -4.56689977645874, -1.4819999933242798, -1.0889999866485596, -5.832799911499023, -1.9637999534606934, 1.0844000577926636, -4.737400054931641, -1.292099952697754, 1.4672000408172607, -2.3854000568389893 ]
[ 1, 13, 1, 1, 12, 1, 1, 4, 1, 1, 11, 1, 2, 6, 1, 2, 24, 1, 2, 3, 2, 3, 4, 1, 3, 25, 1, 4, 5, 1, 4, 26, 1, 5, 6, 2, 5, 27, 1, 6, 28, 1, 7, 8, 2, 7, 29, 1, 7, 11, 1, 8, 30, 1, 8, 9, 1, 9, 31, 1, 9, 10, 2, 10, 32, 1, 10, 11, 1, 11, 33, 1, 12, 18, 2, 12, 14, 1, 13, 23, 2, 13, 19, 1, 14, 15, 2, 14, 34, 1, 15, 16, 1, 15, 35, 1, 16, 17, 2, 16, 36, 1, 17, 37, 1, 17, 18, 1, 18, 38, 1, 19, 20, 2, 19, 39, 1, 20, 21, 1, 20, 40, 1, 21, 41, 1, 21, 22, 2, 22, 42, 1, 22, 23, 1, 23, 43, 1 ]
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", "PM7" ]
Bicyclopentadienyl chromium H=59.58 HR=NIST
[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]
[ 24, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Cr", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 0, 0, 0, 1.94760000705719, 1.2204999923706055, 0, 1.94760000705719, 0.37720000743865967, 1.1607999801635742, 1.94760000705719, 0.37720000743865967, -1.1607999801635742, 1.94760000705719, -0.9873999953269958, 0.7174000144004822, 1.94760000705719, -0.9873999953269958, -0.7174000144004822, -1.94760000705719, 1.2204999923706055, 0, -1.94760000705719, 0.37720000743865967, -1.1607999801635742, -1.94760000705719, 0.37720000743865967, 1.1607999801635742, -1.94760000705719, -0.9873999953269958, -0.7174000144004822, -1.94760000705719, -0.9873999953269958, 0.7174000144004822, 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, -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, -1.173200011253357, -1.620300054550171, 0.38119998574256897, 1.173200011253357, -1.620300054550171, -0.9980000257492065, -0.7250999808311462, -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