molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1501/PM7_reference

Bicyclopentadienyl di(thio-n-butyl) molybdenum

1,501

0

1

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.CCCC[S].CCCC[S]

3.1.0

C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1.CCCC[S-].CCCC[S-]

2024.03.5

CCCC[S].CCCC[S].C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2

20240905

[ "PM7" ]

Bicyclopentadienyl di(thio-n-butyl) molybdenum H=-1.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]

[ 42, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.451200008392334, 0, 0, 2.05679988861084, 0, 1.3626999855041504, 1.2791999578475952, -1.1797000169754028, 1.6190999746322632, 1.2276999950408936, -1.934999942779541, 0.3837999999523163, 1.942199945449829, -1.1919000148773193, -0.6298999786376953, -2.389400005340576, 0.5246000289916992, -0.01860000006854534, -2.0111000537872314, 0.38940000534057617, -1.3791999816894531, -1.5025999546051025, -0.935699999332428, -1.5887999534606934, -1.6104999780654907, -1.6405999660491943, -0.32670000195503235, -2.1482999324798584, -0.7268999814987183, 0.656000018119812, 0.18230000138282776, 3.3808000087738037, 1.6456999778747559, 0.5101000070571899, 3.2948999404907227, -1.7527999877929688, 1.6943999528884888, 3.555799961090088, 1.6827000379562378, -0.9279000163078308, 3.7967000007629395, -1.7813999652862549, 2.058799982070923, 5.04449987411499, 1.5542000532150269, -1.5576000213623047, 3.675100088119507, -3.177000045776367, -0.322299987077713, 1.6101000308990479, 1.767699956893921, 0.6531000137329102, 1.4556000232696533, -1.8105000257492065, 3.5755999088287354, 5.224800109863281, 1.506500005722046, -3.0320000648498535, 4.077000141143799, -3.142199993133545, 3.1273999214172363, 0.704800009727478, -0.4641999900341034, 2.3815999031066895, 0.7045000195503235, 2.117300033569336, 0.9616000056266785, -1.5226000547409058, 2.587100028991699, 0.8949000239372253, -2.9539999961853027, 0.29100000858306885, 2.2116000652313232, -1.545199990272522, -1.6095999479293823, -2.9017999172210693, 1.371999979019165, 0.4154999852180481, -2.1810998916625977, 1.1226999759674072, -2.1591999530792236, -1.2656999826431274, -1.3733999729156494, -2.5413999557495117, -1.501099944114685, -2.7030999660491943, -0.19670000672340393, -2.490799903869629, -0.9796000123023987, 1.6440000534057617, -0.2662000060081482, 3.842099905014038, 0.7534999847412109, -0.29120001196861267, 3.862600088119507, 2.523900032043457, 1.0573999881744385, 3.680999994277954, -0.8777999877929688, 1.065999984741211, 3.6405999660491943, -2.646699905395508, 2.110100030899048, 3.1542000770568848, 2.628700017929077, 2.1882998943328857, 2.984499931335449, 0.8733000159263611, -1.5543999671936035, 3.267899990081787, -1.037500023841858, -0.9474999904632568, 4.8618998527526855, -1.4680999517440796, 1.6339000463485718, 5.611000061035156, 2.403899908065796, 1.5990999937057495, 5.472799777984619, 0.6438000202178955, -1.4549000263214111, 2.6422998905181885, -3.5620999336242676, -1.0053999423980713, 4.309299945831299, -3.8956000804901123, 3.8466999530792236, 6.282700061798096, 1.419800043106079, 4.014900207519531, 4.701200008392334, 0.6496000289916992, 4.054100036621094, 4.835299968719482, 2.4119999408721924, -3.4870998859405518, 3.9964001178741455, -4.13539981842041, -3.1577000617980957, 5.111800193786621, -2.8052000999450684, -3.6078999042510986, 3.437000036239624, -2.4646999835968018 ]

[ 1, 10, 1, 1, 5, 1, 2, 6, 1, 2, 22, 1, 2, 3, 2, 3, 4, 1, 3, 23, 1, 4, 5, 1, 4, 24, 1, 5, 6, 1, 5, 25, 1, 6, 26, 1, 7, 8, 2, 7, 27, 1, 7, 11, 1, 8, 28, 1, 8, 9, 1, 9, 29, 1, 9, 10, 1, 10, 30, 1, 10, 11, 1, 11, 31, 1, 12, 32, 1, 12, 14, 1, 12, 18, 1, 12, 33, 1, 13, 35, 1, 13, 19, 1, 13, 15, 1, 13, 34, 1, 14, 37, 1, 14, 16, 1, 14, 36, 1, 15, 17, 1, 15, 39, 1, 15, 38, 1, 16, 41, 1, 16, 20, 1, 16, 40, 1, 17, 43, 1, 17, 42, 1, 17, 21, 1, 20, 45, 1, 20, 44, 1, 20, 46, 1, 21, 47, 1, 21, 48, 1, 21, 49, 1 ]

-4.184

null

NIST

kJ/mol

null

-14.924328

kJ/mol

MOPAC_1502/PM7_reference

Bicyclopentadienyl di(thio-t-butyl) molybdenum

1,502

0

1

[CH]1C=CC=C1.CC([S])(C)C.CC([S])(C)C.[Mo]C1[CH]C=C[CH]1

3.1.0

CC(C)(C)[S-].CC(C)(C)[S-].[Mo]C1[CH-]C=C[CH-]1.c1cc[cH-]c1

2024.03.5

CC(C)(C)[S].CC(C)(C)[S].C1=C[CH]C=C1.C1=C[CH]C([CH]1)[Mo]

20240905

[ "PM7" ]

Bicyclopentadienyl di(thio-t-butyl) molybdenum H=5.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]

[ 42, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3652000427246094, 0, 0, 1.9098000526428223, 1.3854999542236328, 0, 1.2252999544143677, 1.5972000360488892, 1.2367000579833984, 1.3111000061035156, 0.37630000710487366, 2.020699977874756, 2.06820011138916, -0.5648000240325928, 1.280500054359436, -2.358799934387207, -0.7979000210762024, 0.038600001484155655, -2.0625, -0.05400000140070915, 1.2228000164031982, -1.742799997329712, 1.302299976348877, 0.819100022315979, -1.8078999519348145, 1.367900013923645, -0.6201000213623047, -2.164299964904785, 0.043299999088048935, -1.0877000093460083, 1.0223000049591064, -0.5828999876976013, -3.823899984359741, 0.2418999969959259, -3.8726000785827637, -0.6276999711990356, 0.9560999870300293, 0.42829999327659607, -4.972799777984619, -0.9634000062942505, -4.007800102233887, -1.5507999658584595, 2.460900068283081, -1.0439000129699707, -3.6166999340057373, 0.08959999680519104, -1.749500036239624, -4.111199855804443, 1.551900029182434, -3.7834999561309814, -1.3954999446868896, 0.290800005197525, -5.049200057983398, 0.349700003862381, 0.4616999924182892, 0.414000004529953, -2.3313000202178955, 0.015699999406933784, -2.3617000579833984, 0.4681999981403351, 3.0172998905181885, -0.43070000410079956, -0.7422000169754028, 2.19569993019104, 2.1340999603271484, -0.7213000059127808, 0.86080002784729, 2.540299892425537, 1.605299949645996, 0.9728000164031982, 0.26600000262260437, 3.035099983215332, 2.4172000885009766, -1.5245000123977661, 1.641800045967102, -2.7441999912261963, -1.8091000318527222, 0.014000000432133675, -2.2088000774383545, -0.3919999897480011, 2.2325000762939453, -1.6708999872207642, 2.1445999145507812, 1.4845999479293823, -1.7955000400543213, 2.2583999633789062, -1.2249000072479248, -2.3996999263763428, -0.2045000046491623, -2.1122000217437744, 1.3213000297546387, -0.01889999955892563, -5.9045000076293945, -0.0681999996304512, 0.7774999737739563, -5.156199932098389, 1.5673999786376953, 1.3194999694824219, -4.779099941253662, -0.8356999754905701, -4.853400230407715, -2.2388999462127686, -1.8895000219345093, -4.188600063323975, -0.9887999892234802, -1.13100004196167, -3.114000082015991, -2.1637001037597656, 2.5745999813079834, -1.701799988746643, -2.7464001178741455, 3.1433000564575195, -0.19550000131130219, -3.4718000888824463, 2.822700023651123, -1.6002000570297241, -4.490699768066406, 0.16419999301433563, -2.539599895477295, -3.3545000553131104, 0.3301999866962433, -2.213399887084961, -5.077199935913086, -0.9599999785423279, -1.434999942779541, -4.164700031280518, 2.4170000553131104, -3.689199924468994, -0.7261000275611877, 1.576200008392334, -2.9265999794006348, -2.0815999507904053, 1.7163000106811523, -4.683499813079834, -2.00219988822937, 1.1555999517440796, -4.99399995803833, 1.0233999490737915, 0.36320000886917114, -5.998700141906738, -0.1940000057220459, -0.6055999994277954, -5.103899955749512, 0.9811000227928162 ]

[ 1, 9, 1, 2, 22, 1, 2, 3, 2, 2, 6, 1, 3, 23, 1, 3, 4, 1, 4, 24, 1, 4, 5, 2, 5, 6, 1, 5, 25, 1, 6, 26, 1, 7, 11, 2, 7, 27, 1, 7, 8, 1, 8, 9, 1, 8, 28, 1, 9, 10, 1, 9, 29, 1, 10, 30, 1, 10, 11, 1, 11, 31, 1, 12, 14, 1, 12, 17, 1, 12, 16, 1, 12, 20, 1, 13, 15, 1, 13, 18, 1, 13, 19, 1, 13, 21, 1, 14, 32, 1, 14, 33, 1, 14, 34, 1, 15, 35, 1, 15, 37, 1, 15, 36, 1, 16, 40, 1, 16, 39, 1, 16, 38, 1, 17, 42, 1, 17, 43, 1, 17, 41, 1, 18, 45, 1, 18, 46, 1, 18, 44, 1, 19, 48, 1, 19, 49, 1, 19, 47, 1 ]

23.012

null

NIST

kJ/mol

null

-3.066872

kJ/mol

MOPAC_1503/PM7_reference

Bicyclopentadienyl diethyl molybdenum

1,503

0

1

CC[Mo](C1[CH]C=C[CH]1)(C1[CH]C=C[CH]1)CC

3.1.0

CC[Mo](CC)(C1[CH-]C=C[CH-]1)C1[CH-]C=C[CH-]1

2024.03.5

CC[Mo](CC)(C1[CH]C=C[CH]1)C2[CH]C=C[CH]2

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

Bicyclopentadienyl diethyl molybdenum H=70.2 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, 31, 32, 33, 34, 35 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]

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[ 1, 23, 1, 1, 15, 1, 1, 5, 1, 1, 22, 1, 2, 6, 1, 2, 7, 1, 2, 3, 2, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 20, 1, 15, 16, 1, 16, 21, 1, 22, 25, 1, 22, 24, 1, 22, 26, 1, 23, 29, 1, 23, 27, 1, 23, 28, 1, 26, 30, 1, 26, 31, 1, 26, 32, 1, 29, 35, 1, 29, 34, 1, 29, 33, 1 ]

293.7168

null

NIST

kJ/mol

null

229.237176

kJ/mol

MOPAC_1504/PM7_reference

Bicyclopentadienyl dimethyl molybdenum

1,504

0

1

C[Mo](C1[CH]C=C[CH]1)(C1[CH]C=C[CH]1)C

3.1.0

C[Mo](C)(C1[CH-]C=C[CH-]1)C1[CH-]C=C[CH-]1

2024.03.5

C[Mo](C)(C1[CH]C=C[CH]1)C2[CH]C=C[CH]2

20240905

[ "UHF", "PM7" ]

Bicyclopentadienyl dimethyl molybdenum H=79.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4576001167297363, 0, 0, 1.9378000497817993, 0, 1.3372999429702759, 1.1928000450134277, -1.2382999658584595, 1.5027999877929688, 1.2452000379562378, -1.9707000255584717, 0.24650000035762787, 2.037400007247925, -1.1842999458312988, -0.6601999998092651, 3.138400077819824, 0.7348999977111816, -0.3953000009059906, 2.2109999656677246, 0.6783999800682068, 2.120699882507324, 0.8547999858856201, -1.638800024986267, 2.440000057220459, 0.9387999773025513, -2.9865000247955322, 0.0966000035405159, 2.3496999740600586, -1.506100058555603, -1.6390999555587769, -1.9213000535964966, 1.5322999954223633, 0.03139999881386757, -2.3417000770568848, 0.3472999930381775, -0.6273000240325928, -2.20169997215271, -0.7651000022888184, 0.27300000190734863, -1.6865999698638916, -0.23080000281333923, 1.5240000486373901, -1.496999979019165, 1.2023999691009521, 1.3619999885559082, -1.9991999864578247, 2.533600091934204, -0.35749998688697815, -2.803100109100342, 0.2957000136375427, -1.5987999439239502, -2.594399929046631, -1.7508000135421753, 0.12319999933242798, -1.6581000089645386, -0.7576000094413757, 2.459199905395508, -1.27839994430542, 1.8997999429702759, 2.145900011062622, 0.661899983882904, 1.920799970626831, -0.9243000149726868, -0.1655000001192093, -0.44690001010894775, -2.1819000244140625, 1.5253000259399414, 1.7310999631881714, -1.5461000204086304, -0.133200004696846, 2.2985000610351562, -1.5514999628067017, 0.9006999731063843, 2.6245999336242676, -0.14030000567436218, 0.7960000038146973, -0.2906999886035919, -2.6500000953674316, -0.4900999963283539, -1.4703999757766724, -2.301300048828125, -0.8744000196456909, 0.23420000076293945, -2.630199909210205 ]

[ 1, 23, 1, 1, 22, 1, 1, 4, 1, 1, 15, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1, 22, 25, 1, 22, 24, 1, 22, 26, 1, 23, 27, 1, 23, 29, 1, 23, 28, 1 ]

332.628

null

NIST

kJ/mol

null

259.939368

kJ/mol

MOPAC_1505/PM7_reference

Bicyclopentadienyl dimethyl titanium

1,505

0

1

[CH]1C=CC=C1.C[Ti](C1C=CC=C1)C

3.1.0

C[Ti](C)C1C=CC=C1.c1cc[cH-]c1

2024.03.5

C[Ti](C)C1C=CC=C1.C1=C[CH]C=C1

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl dimethyl titanium H=12.2 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 ]

[ 22, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3986001014709473, 0, 0, 1.9503999948501587, 0, 1.3583999872207642, 1.2545000314712524, -1.2391999959945679, 1.5950000286102295, 1.2781000137329102, -1.9955999851226807, 0.38089999556541443, 1.9752999544143677, -1.2273000478744507, -0.6085000038146973, 3.089900016784668, 0.7089999914169312, -0.4352000057697296, 2.2720999717712402, 0.6919999718666077, 2.1233999729156494, 0.9714000225067139, -1.6217000484466553, 2.5650999546051025, 0.9887999892234802, -3.032900094985962, 0.2806999981403351, 2.300100088119507, -1.5936000347137451, -1.5723999738693237, -1.1165000200271606, 2.0725998878479004, 0.45159998536109924, -2.101099967956543, 1.1669000387191772, -0.0640999972820282, -2.237799882888794, 0.08349999785423279, 0.8644999861717224, -1.3286999464035034, 0.30880001187324524, 1.9458999633789062, -0.6328999996185303, 1.5441999435424805, 1.6900999546051025, -0.9157999753952026, 3.064300060272217, 0.06909999996423721, -2.7639000415802, 1.3681000471115112, -0.89410001039505, -3.0160999298095703, -0.6672000288963318, 0.8432999849319458, -1.329200029373169, -0.2249000072479248, 2.8854000568389893, -0.03020000085234642, 2.0824999809265137, 2.407399892807007, 0.5101000070571899, 1.246999979019165, -1.7186000347137451, -1.0540000200271606, -1.520799994468689, -1.158400058746338, 1.0865000486373901, 0.6263999938964844, -2.414299964904785, -0.42579999566078186, 1.545199990272522, -2.2040998935699463, 1.0886000394821167, 2.14739990234375, -1.488800048828125, -0.3522999882698059, -1.8984999656677246, -1.9114999771118164, -1.4345999956130981, -2.367500066757202, -0.5777999758720398, -1.895300030708313, -1.0419000387191772, -1.6711000204086304 ]

[ 1, 22, 1, 1, 23, 1, 1, 16, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 2, 15, 16, 1, 15, 20, 1, 16, 21, 1, 22, 24, 1, 22, 25, 1, 22, 26, 1, 23, 27, 1, 23, 29, 1, 23, 28, 1 ]

51.0448

null

NIST

kJ/mol

null

155.096696

kJ/mol

MOPAC_1506/PM7_reference

Bicyclopentadienyl dimethyl zirconium

1,506

0

1

[CH]1C=CC=C1.[CH]1C=CC=C1.C[Zr]C

3.1.0

C[Zr]C.c1cc[cH-]c1.c1cc[cH-]c1

2024.03.5

C[Zr]C.C1=C[CH]C=C1.C1=C[CH]C=C1

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

Bicyclopentadienyl dimethyl zirconium H=8.89 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 ]

[ 40, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Zr", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.578700065612793, 0, 0, 2.149199962615967, 0, 1.3569999933242798, 1.517899990081787, -1.2553999423980713, 1.617799997329712, 1.5613000392913818, -2.023900032043457, 0.42100000381469727, 2.204200029373169, -1.2443000078201294, -0.5812000036239624, 3.1507999897003174, 0.7717000246047974, -0.47929999232292175, 2.362799882888794, 0.7588000297546387, 2.084399938583374, 1.1785999536514282, -1.6004999876022339, 2.5748000144958496, 1.2372000217437744, -3.0413999557495117, 0.3140000104904175, 2.4416000843048096, -1.5710999965667725, -1.5750999450683594, -1.332800030708313, 2.0341999530792236, 0.8719000220298767, -2.309999942779541, 1.1337000131607056, 0.36149999499320984, -2.303499937057495, -0.0333000011742115, 1.1761000156402588, -1.309999942779541, 0.13600000739097595, 2.180799961090088, -0.7089999914169312, 1.4186999797821045, 1.9931000471115112, -1.1539000272750854, 3.0327000617980957, 0.5210999846458435, -2.9892001152038574, 1.3343000411987305, -0.44429999589920044, -2.9772000312805176, -0.8644999861717224, 1.090999960899353, -1.1265000104904175, -0.5289000272750854, 3.002000093460083, 0.0044999998062849045, 1.8794000148773193, 2.647900104522705, 0.42750000953674316, 1.4889999628067017, -1.5497000217437744, -1, -1.511299967765808, -1.2197999954223633, 1.0928000211715698, 0.9976999759674072, -2.2376999855041504, -0.5637000203132629, 1.6360000371932983, -1.9507999420166016, 0.847100019454956, 2.370800018310547, -1.1052000522613525, -0.3686999976634979, -1.2956000566482544, -2.078000068664551, -0.9042999744415283, -2.5137999057769775, -0.8568999767303467, -2.0202999114990234, -1.205899953842163, -1.3589999675750732 ]

[ 1, 22, 1, 1, 23, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 2, 15, 16, 1, 15, 20, 1, 16, 21, 1, 22, 24, 1, 22, 25, 1, 22, 26, 1, 23, 27, 1, 23, 29, 1, 23, 28, 1 ]

37.19576

null

NIST

kJ/mol

null

44.20396

kJ/mol

MOPAC_1507/PM7_reference

Bicyclopentadienyl dithioethyl titanium

1,507

0

1

CCS[Ti](C1C=CC=C1)(C1C=CC=C1)SCC

3.1.0

CCS[Ti](SCC)(C1C=CC=C1)C1C=CC=C1

2024.03.5

CCS[Ti](C1C=CC=C1)(C2C=CC=C2)SCC

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl dithioethyl titanium H=-25.26 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 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", "S", "S", "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, 2.4047000408172607, 0, 0, 1.962399959564209, 0, 1.3580000400543213, 1.2477999925613403, -1.2302000522613525, 1.5938999652862549, 1.267300009727478, -1.9903000593185425, 0.3790999948978424, 1.961899995803833, -1.2257000207901, -0.6141999959945679, -1.0541000366210938, 2.094899892807007, 0.4618000090122223, -2.08270001411438, 1.184399962425232, 0.053300000727176666, -2.1663999557495117, 0.1388999968767166, 1.0401999950408936, -1.1753000020980835, 0.3905999958515167, 2.0380001068115234, -0.47909998893737793, 1.601099967956543, 1.6783000230789185, 0.6959999799728394, 1.1319999694824219, -1.9365999698638916, -1.4220000505447388, -1.496999979019165, -1.1232000589370728, -0.6029000282287598, 2.0999999046325684, -2.8292999267578125, -0.045099999755620956, 2.500499963760376, -4.186399936676025, -0.600600004196167, -2.689199924468994, -2.2750000953674316, -1.6794999837875366, -3.3482000827789307, -3.120500087738037, 3.13919997215271, 0.6804999709129333, -0.42010000348091125, 2.294800043106079, 0.6848999857902527, 2.1261000633239746, 0.9714999794960022, -1.6146999597549438, 2.5666000843048096, 0.9991999864578247, -3.0369999408721924, 0.2980000078678131, 2.313800096511841, -1.605299949645996, -1.565999984741211, -0.8888999819755554, 3.0852999687194824, 0.05480000004172325, -2.8264000415802, 1.378000020980835, -0.7102000117301941, -2.984800100326538, -0.5687000155448914, 1.13510000705719, -1.1132999658584595, -0.10220000147819519, 2.998699903488159, 0.17560000717639923, 2.1624999046325684, 2.3315999507904053, -0.878000020980835, 2.9916999340057373, -2.2402000427246094, -1.517300009727478, 1.4910000562667847, -2.9519999027252197, -0.7840999960899353, 3.0826001167297363, -4.752600193023682, 0.2176000028848648, 1.628499984741211, -4.80109977722168, 0.8575999736785889, 3.120300054550171, -4.099699974060059, 0.12620000541210175, -2.160900115966797, -2.918800115585327, -0.04039999842643738, -3.4440999031066895, -1.6970000267028809, -1.2372000217437744, -4.070799827575684, -3.819000005722046, -2.238100051879883, -2.6184000968933105, -3.7227001190185547, -2.4119999408721924, -3.8940000534057617, -2.5106000900268555 ]

[ 1, 12, 1, 1, 13, 1, 1, 4, 1, 1, 11, 1, 2, 6, 1, 2, 18, 1, 2, 3, 2, 3, 4, 1, 3, 19, 1, 4, 5, 1, 4, 20, 1, 5, 6, 2, 5, 21, 1, 6, 22, 1, 7, 8, 2, 7, 23, 1, 7, 11, 1, 8, 24, 1, 8, 9, 1, 9, 25, 1, 9, 10, 2, 10, 11, 1, 10, 26, 1, 11, 27, 1, 12, 14, 1, 13, 16, 1, 14, 15, 1, 14, 29, 1, 14, 28, 1, 15, 31, 1, 15, 30, 1, 15, 32, 1, 16, 17, 1, 16, 33, 1, 16, 34, 1, 17, 35, 1, 17, 36, 1, 17, 37, 1 ]

-105.68784

null

NIST

kJ/mol

null

-134.841952

kJ/mol

MOPAC_1508/PM7_reference

Bicyclopentadienyl dithioisopropyl molybdenum

1,508

0

3

[CH]1C=CC=C1.CC(S[Mo]C1[CH][CH]C=C1)C.CC([S])C

3.1.0

CC(C)S[Mo]C1C=C[CH-][CH-]1.CC(C)[S-].c1cc[cH-]c1

2024.03.5

CC(C)[S].CC(C)S[Mo]C1C=C[CH][CH]1.C1=C[CH]C=C1

20240905

[ "SHIFT=5", "UHF", "TRIPLET", "PM7" ]

Bicyclopentadienyl dithioisopropyl molybdenum H=15.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 42, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "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, 2.256999969482422, 0, 0, 2.9693000316619873, 0, 1.2854000329971313, 2.9293999671936035, -1.2877999544143677, 1.8371000289916992, 2.2121999263763428, -2.1401000022888184, 0.9883000254631042, 1.753999948501587, -1.3752000331878662, -0.18799999356269836, -0.8985999822616577, 0.43130001425743103, 2.323699951171875, -1.9759999513626099, 0.20059999823570251, 1.4021999835968018, -1.8868999481201172, -1.159000039100647, 0.9555000066757202, -0.7117999792098999, -1.735700011253357, 1.5358999967575073, -0.12690000236034393, -0.7472000122070312, 2.4042999744415283, -0.7257000207901001, 3.3949999809265137, 0.42309999465942383, -0.8467000126838684, 0.4964999854564667, -3.8032000064849854, -0.5849000215530396, 4.371699810028076, 1.5831999778747559, -2.1770999431610107, 1.235700011253357, -3.88919997215271, -0.7623999714851379, 4.122700214385986, -0.9136000275611877, 0.2879999876022339, 1.313099980354309, -4.40910005569458, 0.744700014591217, 2.2348999977111816, 0.4514999985694885, -0.45820000767707825, 0.13979999721050262, -2.046099901199341, 2.654599905014038, 0.5996000170707703, -0.8180000185966492, 3.4519999027252197, 0.8640999794006348, 1.6916999816894531, 3.384500026702881, -1.5769000053405762, 2.7646000385284424, 2.0311999320983887, -3.183199882507324, 1.118499994277954, 1.7338000535964966, -1.8813999891281128, -1.1505999565124512, -0.7621999979019165, 1.3216999769210815, 2.914900064468384, -2.7923998832702637, 0.8712999820709229, 1.2094000577926636, -2.618799924850464, -1.6757999658584595, 0.3596000075340271, -0.42100000381469727, -2.7685999870300293, 1.482800006866455, 0.7157999873161316, -0.9129999876022339, 3.0522000789642334, -1.6506999731063843, 2.7890000343322754, 0.5475999712944031, -0.920799970626831, -0.5019000172615051, -4.2941999435424805, -1.420799970626831, 5.082600116729736, 1.5992000102996826, -0.5701000094413757, 3.8661000728607178, 2.55649995803833, 0.3375000059604645, 4.964600086212158, 1.513800024986267, -2.4477999210357666, 1.4265999794006348, -4.935699939727783, -3, 0.6628999710083008, -3.4428000450134277, -2.1473000049591064, 2.2090001106262207, -3.382499933242798, -0.8773999810218811, 3.43179988861084, -1.7591999769210815, 0.15279999375343323, 4.702000141143799, -1.0947999954223633, -1.6033999919891357, 4.826000213623047, -0.9549000263214111, 1.2487000226974487, 0.7827000021934509, -4.367499828338623, 0.4311000108718872, 2.2743000984191895, -3.8968000411987305, 0.0869000032544136, 1.5358999967575073, -5.464600086212158 ]

[ 1, 19, 1, 1, 6, 1, 2, 20, 1, 2, 6, 1, 2, 3, 1, 3, 21, 1, 3, 4, 1, 4, 5, 2, 4, 22, 1, 5, 6, 1, 5, 23, 1, 6, 24, 1, 7, 8, 2, 7, 11, 1, 7, 25, 1, 8, 9, 1, 8, 26, 1, 9, 27, 1, 9, 10, 2, 10, 28, 1, 10, 11, 1, 11, 29, 1, 12, 16, 1, 12, 18, 1, 12, 30, 1, 12, 14, 1, 13, 17, 1, 13, 31, 1, 13, 15, 1, 13, 19, 1, 14, 34, 1, 14, 32, 1, 14, 33, 1, 15, 35, 1, 15, 36, 1, 15, 37, 1, 16, 38, 1, 16, 39, 1, 16, 40, 1, 17, 43, 1, 17, 41, 1, 17, 42, 1 ]

66.5256

null

NIST

kJ/mol

null

158.356032

kJ/mol

MOPAC_1509/PM7_reference

Bicyclopentadienyl dithiopropyl molybdenum

1,509

0

3

[CH]1C=CC=C1.CCCS[Mo]C1[CH][CH]C=C1.CCC[S]

3.1.0

CCCS[Mo]C1C=C[CH-][CH-]1.CCC[S-].c1cc[cH-]c1

2024.03.5

CCC[S].CCCS[Mo]C1C=C[CH][CH]1.C1=C[CH]C=C1

20240905

[ "SHIFT=5", "UHF", "TRIPLET", "PM7" ]

Bicyclopentadienyl dithiopropyl molybdenum H=18.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 42, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.237799882888794, 0, 0, 3.4128000736236572, 0, 1.3898999691009521, 2.414099931716919, -0.7793999910354614, 1.988800048828125, 1.534999966621399, -1.3272000551223755, 0.9376000165939331, 2.073499917984009, -0.8287000060081482, -0.34299999475479126, 0.12060000002384186, 2.437000036239624, 0.6779999732971191, -1.2467000484466553, 1.9962999820709229, 0.5867000222206116, -1.4628000259399414, 1.02839994430542, 1.6205999851226807, -0.20980000495910645, 0.7971000075340271, 2.275700092315674, 0.7508000135421753, 1.7071000337600708, 1.7045999765396118, 0.9053999781608582, 1.0328999757766724, -1.9615999460220337, -1.211300015449524, -1.5075000524520874, -0.8228999972343445, -0.31859999895095825, 2.1656999588012695, -2.7657999992370605, -1.565000057220459, 1.4522000551223755, -3.2746999263763428, -2.24780011177063, -2.8166000843048096, -1.5372999906539917, -3.2472000122070312, -2.240000009536743, -2.537100076675415, -2.451200008392334, 2.4256999492645264, -4.057700157165527, -4.0777997970581055, -3.368499994277954, -3.152600049972534, 3.8489999771118164, 0.4900999963283539, -0.7289999723434448, 4.195099830627441, 0.5131000280380249, 1.9148999452590942, 2.292799949645996, -0.9919999837875366, 3.0269999504089355, 1.1401000022888184, -2.3313000202178955, 1.0741000175476074, 2.1129000186920166, -1.436400055885315, -1.246000051498413, 0.5551000237464905, 3.24780011177063, 0.11779999732971191, -2.0058000087738037, 2.436500072479248, -0.03319999948143959, -2.411900043487549, 0.6054999828338623, 1.9012999534606934, -0.05429999902844429, 0.1987999975681305, 3.154099941253662, 1.7587000131607056, 1.8427000045776367, 2.05649995803833, 0.2363000065088272, 2.627500057220459, -3.60509991645813, -0.5819000005722046, 2.978600025177002, -2.0708000659942627, -2.1465001106262207, 1.017699956893921, -2.4384000301361084, -1.2903000116348267, 0.5946999788284302, -3.922499895095825, -1.5604000091552734, -3.536600112915039, -2.0195000171661377, -2.75819993019104, -3.3266000747680664, -0.7009000182151794, -2.7249999046325684, -1.679900050163269, -3.3392999172210693, -3.916800022125244, -1.5052000284194946, -2.04830002784729, -3.3606998920440674, 1.9299999475479126, -4.41510009765625, -1.929900050163269, 2.825200080871582, -4.934599876403809, -2.759500026702881, 3.275399923324585, -3.4393999576568604, -4.804200172424316, -2.974299907684326, -3.8729000091552734, -4.638700008392334, -3.9189999103546143, -2.389400005340576, -3.446199893951416, -4.088500022888184, -3.6854000091552734 ]

[ 1, 13, 1, 1, 5, 1, 2, 20, 1, 2, 6, 1, 2, 3, 1, 3, 21, 1, 3, 4, 2, 4, 5, 1, 4, 22, 1, 5, 6, 1, 5, 23, 1, 6, 24, 1, 7, 25, 1, 7, 8, 2, 7, 11, 1, 8, 26, 1, 8, 9, 1, 9, 27, 1, 9, 10, 2, 10, 11, 1, 10, 28, 1, 11, 29, 1, 12, 14, 1, 13, 16, 1, 14, 30, 1, 14, 15, 1, 14, 31, 1, 15, 18, 1, 15, 33, 1, 15, 32, 1, 16, 17, 1, 16, 34, 1, 16, 35, 1, 17, 36, 1, 17, 19, 1, 17, 37, 1, 18, 39, 1, 18, 38, 1, 18, 40, 1, 19, 41, 1, 19, 43, 1, 19, 42, 1 ]

78.6592

null

NIST

kJ/mol

null

171.861984

kJ/mol

MOPAC_1510/PM7_reference

Bicyclopentadienyl dithiopropyl titanium

1,510

0

1

CCCS[Ti](C1C=CC=C1)(C1C=CC=C1)SCCC

3.1.0

CCCS[Ti](SCCC)(C1C=CC=C1)C1C=CC=C1

2024.03.5

CCCS[Ti](C1C=CC=C1)(C2C=CC=C2)SCCC

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl dithiopropyl titanium H=-38.22 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.406599998474121, 0, 0, 1.9625999927520752, 0, 1.3569999933242798, 1.2457000017166138, -1.229599952697754, 1.5922000408172607, 1.268399953842163, -1.9901000261306763, 0.3774999976158142, 1.9651000499725342, -1.2265000343322754, -0.6144000291824341, -1.0515999794006348, 2.121000051498413, 0.33169999718666077, -2.090399980545044, 1.1711000204086304, 0.06469999998807907, -2.106800079345703, 0.21729999780654907, 1.1446000337600708, -1.065999984741211, 0.5649999976158142, 2.0585999488830566, -0.4027000069618225, 1.7412999868392944, 1.5520000457763672, 0.6743000149726868, 1.0126999616622925, -2.0076000690460205, -1.488800048828125, -1.5228999853134155, -0.9896000027656555, -0.5939000248908997, 2.0048000812530518, -2.911799907684326, -0.29840001463890076, 1.9112999439239502, -4.408999919891357, -0.7770000100135803, -2.846299886703491, -2.0576999187469482, -1.061400055885315, -4.2256999015808105, -1.4680999517440796, -1.3127000331878662, 2.7481000423431396, -5.193900108337402, -0.487199991941452, -5.3140997886657715, -2.3796000480651855, 3.138000011444092, 0.6830000281333923, -0.42080000042915344, 2.2939000129699707, 0.6845999956130981, 2.1261000633239746, 0.96670001745224, -1.6134999990463257, 2.564300060272217, 1.003000020980835, -3.0378000736236572, 0.29249998927116394, 2.322999954223633, -1.6085000038146973, -1.5634000301361084, -0.9221000075340271, 3.0713999271392822, -0.1720000058412552, -2.8808000087738037, 1.2926000356674194, -0.6665999889373779, -2.908600091934204, -0.48649999499320984, 1.3460999727249146, -0.9433000087738037, 0.16050000488758087, 3.0541000366210938, 0.28200000524520874, 2.3626999855041504, 2.113800048828125, -0.5367000102996826, 3.051800012588501, -2.5666000843048096, -1.6160000562667847, 1.6448999643325806, -2.702500104904175, -0.3393000066280365, 0.857699990272522, -4.752299785614014, 0.7286999821662903, 2.262700080871582, -4.633200168609619, -1.271299958229065, -2.7314000129699707, -3.0429999828338623, 0.30149999260902405, -2.7083001136779785, -2.2385001182556152, -2.152600049972534, -4.380300045013428, -1.343000054359436, -0.6302000284194946, -4.325300216674805, -0.453000009059906, -1.12090003490448, 2.690999984741211, -6.270899772644043, -1.2695000171661377, 3.8046998977661133, -4.908699989318848, -2.3376998901367188, 2.399399995803833, -5.0243000984191895, -0.6861000061035156, -6.312600135803223, -1.9754999876022339, 0.5982000231742859, -5.214700222015381, -2.491499900817871, -0.928600013256073, -5.272200107574463, -3.3814001083374023 ]

[ 1, 12, 1, 1, 13, 1, 1, 11, 1, 1, 4, 1, 2, 6, 1, 2, 20, 1, 2, 3, 2, 3, 4, 1, 3, 21, 1, 4, 5, 1, 4, 22, 1, 5, 6, 2, 5, 23, 1, 6, 24, 1, 7, 25, 1, 7, 8, 2, 7, 11, 1, 8, 26, 1, 8, 9, 1, 9, 27, 1, 9, 10, 2, 10, 11, 1, 10, 28, 1, 11, 29, 1, 12, 14, 1, 13, 16, 1, 14, 15, 1, 14, 31, 1, 14, 30, 1, 15, 18, 1, 15, 32, 1, 15, 33, 1, 16, 34, 1, 16, 35, 1, 16, 17, 1, 17, 19, 1, 17, 36, 1, 17, 37, 1, 18, 38, 1, 18, 40, 1, 18, 39, 1, 19, 43, 1, 19, 42, 1, 19, 41, 1 ]

-159.91248

null

NIST

kJ/mol

null

-181.87848

kJ/mol

MOPAC_1511/PM7_reference

Bicyclopentadienyl ethylene molybdenum

1,511

0

1

[CH]1C=CC=C1.[CH]1C=CC=C1.[CH2]C[Mo]

3.1.0

[CH2-]C[Mo].c1cc[cH-]c1.c1cc[cH-]c1

2024.03.5

[CH2]C[Mo].C1=C[CH]C=C1.C1=C[CH]C=C1

20240905

[ "UHF", "PM7" ]

Bicyclopentadienyl ethylene molybdenum H=87.2 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 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 2.3640999794006348, 0, 0, 1.9753999710083008, 0, 1.3746999502182007, 1.2522000074386597, -1.2125999927520752, 1.6531000137329102, 1.1778000593185425, -1.9918999671936035, 0.45680001378059387, 1.854599952697754, -1.2310999631881714, -0.5807999968528748, 3.046299934387207, 0.6815999746322632, -0.4706999957561493, 2.2836999893188477, 0.7222999930381775, 2.1101999282836914, 0.9394999742507935, -1.538699984550476, 2.6296000480651855, 0.8535000085830688, -3.011699914932251, 0.3788999915122986, 2.1054000854492188, -1.6043000221252441, -1.5556999444961548, -1.5181000232696533, 1.4967999458312988, -1.1094000339508057, -0.42340001463890076, 1.2089999914169312, -1.982100009918213, -0.46000000834465027, -0.22089999914169312, -2.2418999671936035, -1.5993000268936157, -0.7939000129699707, -1.5436999797821045, -2.2342000007629395, 0.2775999903678894, -0.8428999781608582, -1.8331999778747559, 2.4809000492095947, -0.8093000054359436, 0.19290000200271606, 1.9251999855041504, -2.490499973297119, 0.1315000057220459, -0.7293999791145325, -2.9795000553131104, -1.9850000143051147, -1.7862000465393066, -1.6777000427246094, -3.16759991645813, 0.2084999978542328, -0.31200000643730164, -1.2099000215530396, 0.2590000033378601, 1.8451999425888062, -0.9352999925613403, -0.3603000044822693, 2.6907999515533447, -2.285900115966797, 0.2248000055551529, 1.7223999500274658, -0.48429998755455017, 1.488800048828125, 1.5764000415802002, -1.0164999961853027, 2.3752999305725098, 1.2532000541687012, 0.33469998836517334, 1.787500023841858, 2.2200000286102295 ]

[ 1, 22, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 16, 1, 12, 17, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 2, 15, 20, 1, 15, 16, 1, 16, 21, 1, 22, 25, 1, 22, 24, 1, 22, 23, 1, 25, 26, 1, 25, 27, 1 ]

364.8448

null

NIST

kJ/mol

null

280.030936

kJ/mol

MOPAC_1512/PM7_reference

Bicyclopentadienyl hafnium dichloride

1,512

0

1

Cl[Hf](C1[CH]C=C[CH]1)(C1[CH]C=C[CH]1)Cl

3.1.0

Cl[Hf](Cl)(C1[CH-]C=C[CH-]1)C1[CH-]C=C[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Hf](C2[CH]C=C[CH]2)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Bicyclopentadienyl hafnium dichloride H=-102.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 72, 17, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17 ]

[ "Hf", "Cl", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl" ]

[ 0, 0, 0, 2.1675000190734863, 0, 0, -0.07490000128746033, 0, -2.413100004196167, -0.49079999327659607, -1.3243000507354736, -1.992900013923645, -1.7812999486923218, -1.1988999843597412, -1.3952000141143799, -2.153899908065796, 0.17749999463558197, -1.4117000102996826, -1.1186000108718872, 0.9150000214576721, -2.0629000663757324, 0.7814000248908997, 0.21889999508857727, -3.0327999591827393, 0.014499999582767487, -2.2444000244140625, -2.234999895095825, -2.4040000438690186, -2.0132999420166016, -1.065500020980835, -3.0936999320983887, 0.5803999900817871, -1.0770000219345093, -1.1617000102996826, 1.9591000080108643, -2.333899974822998, 0.6065000295639038, -1.589400053024292, 1.8916000127792358, 0.41350001096725464, -0.3343000113964081, 2.541599988937378, -0.9491000175476074, 0.05000000074505806, 2.373800039291382, -1.604099988937378, -0.9431999921798706, 1.5821000337600708, -0.6269999742507935, -1.9714000225067139, 1.2746000289916992, 1.502500057220459, -2.1884000301361084, 1.9321999549865723, 1.145900011062622, 0.18719999492168427, 3.1333000659942627, -1.4253000020980835, 0.8989999890327454, 2.839200019836426, -2.662899971008301, -1.0108000040054321, 1.4004000425338745, -0.8438000082969666, -2.929500102996826, 0.8341000080108643, -0.2791000008583069, 2.1303999423980713, 0.45649999380111694 ]

[ 1, 3, 1, 1, 2, 1, 1, 23, 1, 1, 17, 1, 3, 8, 1, 3, 7, 1, 3, 4, 1, 4, 9, 1, 4, 5, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 6, 11, 1, 7, 12, 1, 13, 17, 1, 13, 18, 1, 13, 14, 1, 14, 15, 2, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 17, 1, 16, 21, 1, 17, 22, 1 ]

-428.4416

null

NIST

kJ/mol

null

-385.308744

kJ/mol

MOPAC_1513/PM7_reference

Dicyclopentadienyl hafnium, dication

1,513

2

1

[CH]1[CH]C=CC1[Hf+2].[CH]1C=CC=C1

3.1.0

[Hf]C1C=C[CH-][CH-]1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=CC([CH][CH]1)[Hf]

20240905

[ "SHIFT=20", "CHARGE=2", "PULAY", "PM7" ]

Dicyclopentadienyl hafnium, dication I=15.07 IR=PW91D H=452.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 72, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "Hf", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1898000240325928, 0, 0, 1.5516999959945679, 0, 1.5449999570846558, 1.8870999813079834, -1.3264000415802002, 2.0292000770568848, 2.574899911880493, -2.0696001052856445, 1.0628000497817993, 2.7683000564575195, -1.3264000415802002, -0.10760000348091125, 2.7530999183654785, 0.8758999705314636, -0.36489999294281006, 1.6958999633789062, 0.8754000067710876, 2.2012999057769775, 1.6194000244140625, -1.6828999519348145, 3.036799907684326, 2.9423000812530518, -3.0952999591827393, 1.2142000198364258, 3.289400100708008, -1.682800054550171, -1.010599970817566, -0.7268999814987183, 1.829200029373169, -1.5506000518798828, -1.888200044631958, 1.5477999448776245, -0.7699999809265137, -1.6085000038146973, 1.8243999481201172, 0.6026999950408936, -0.2296999990940094, 2.2323999404907227, 0.7197999954223633, 0.33809998631477356, 2.233799934387207, -0.6639999747276306, -0.6759999990463257, 1.8251999616622925, -2.646199941635132, -2.872299909591675, 1.280400037765503, -1.17330002784729, -2.3417999744415283, 1.815600037574768, 1.4184000492095947, 0.22470000386238098, 2.7269999980926514, 1.5789999961853027, 1.263200044631958, 2.7320001125335693, -0.9560999870300293 ]

[ 1, 3, 1, 2, 7, 1, 2, 6, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 13, 2, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 15, 2, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

1,892.8416

null

PW91D

kJ/mol

15.07

null

PW91D

eV

null

2,149.29988

kJ/mol

MOPAC_1514/PM7_reference

Dicyclopentadienyl magnesium

1,514

0

1

[CH]1C=CC=C1.[Mg]C1C=CC=C1

3.1.0

[MgH2-]C1C=CC=C1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=CC(C=C1)[Mg]

20240905

[ "PM7" ]

Dicyclopentadienyl magnesium H=32.6 HR=C&P1970 I=11.0 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 12, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "Mg", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0.00019999999494757503, 0.0006000000284984708, 2.1756999492645264, 1.2115000486373901, -0.00009999999747378752, 2.1756999492645264, 0.37450000643730164, 1.1520999670028687, 2.175299882888794, -0.9800000190734863, 0.7121999859809875, 2.175100088119507, -0.9800999760627747, -0.7120000123977661, 2.1754000186920166, 0.3743000030517578, -1.1523000001907349, 2.2546000480651855, 2.277100086212158, -0.0003000000142492354, 2.254699945449829, 0.7038000226020813, 2.1654000282287598, 2.2539000511169434, -1.8421000242233276, 1.3381999731063843, 2.2535998821258545, -1.8422000408172607, -1.3382999897003174, 2.2541000843048096, 0.7034000158309937, -2.1658999919891357, -2.1754000186920166, 0.9800999760627747, -0.7121000289916992, -2.1754000186920166, -0.3743000030517578, -1.1521999835968018, -2.1754000186920166, -1.2115999460220337, -0.00019999999494757503, -2.17549991607666, -0.37450000643730164, 1.1520999670028687, -2.17549991607666, 0.9799000024795532, 0.7121000289916992, -2.2541000843048096, 1.8420000076293945, -1.3384000062942505, -2.253999948501587, -0.7034000158309937, -2.165800094604492, -2.2541000843048096, -2.2771999835968018, -0.0003000000142492354, -2.254499912261963, -0.7038999795913696, 2.1654000282287598, -2.254499912261963, 1.8418999910354614, 1.3384000062942505 ]

[ 1, 16, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 10, 1, 5, 6, 1, 6, 11, 1, 12, 17, 1, 12, 13, 2, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 2, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

136.3984

null

C&P1970

kJ/mol

11

null

LLNBS82

eV

null

245.165664

kJ/mol

MOPAC_1515/PM7_reference

Bicyclopentadienyl manganese

1,515

0

2

C1=CC(C=C1)[Mn]C1C=CC=C1

3.1.0

C1=CC([Mn]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Mn]C2C=CC=C2

20240905

[ "UHF", "PM7" ]

Bicyclopentadienyl manganese H=66.18 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 25, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.20770001411438, 0, 0, 1.7034000158309937, 0, 1.360700011253357, 1.7309000492095947, -1.1958999633789062, -0.6606000065803528, 0.9092000126838684, -1.2094000577926636, 1.545199990272522, 0.9276999831199646, -1.9479999542236328, 0.28690001368522644, -1.270300030708313, 1.7421000003814697, 0.3312000036239624, -0.7878999710083008, 1.7836999893188477, -1.0365999937057495, -2.0408999919891357, 0.5152999758720398, 0.49880000948905945, -1.2489999532699585, 0.5924999713897705, -1.7165000438690186, -2.023200035095215, -0.19709999859333038, -0.7746999859809875, 2.88100004196167, 0.7343000173568726, -0.4250999987125397, 1.9484000205993652, 0.72079998254776, 2.1303999423980713, 1.9874999523162842, -1.5119999647140503, -1.6642999649047852, 0.47189998626708984, -1.547700047492981, 2.475600004196167, 0.4975999891757965, -2.927299976348877, 0.1200999990105629, -1.155500054359436, 2.5253000259399414, 1.0698000192642212, -0.2354000061750412, 2.598599910736084, -1.4881999492645264, -2.606800079345703, 0.23420000076293945, 1.3774000406265259, -1.1039999723434448, 0.36329999566078186, -2.7651000022888184, -2.5689001083374023, -1.1038999557495117, -1.0018999576568604 ]

[ 1, 9, 1, 1, 5, 1, 2, 4, 1, 2, 12, 1, 2, 3, 2, 3, 5, 1, 3, 13, 1, 4, 14, 1, 4, 6, 2, 5, 6, 1, 5, 15, 1, 6, 16, 1, 7, 8, 2, 7, 9, 1, 7, 17, 1, 8, 10, 1, 8, 18, 1, 9, 11, 1, 9, 19, 1, 10, 20, 1, 10, 11, 2, 11, 21, 1 ]

276.89712

null

NIST

kJ/mol

null

401.233048

kJ/mol

MOPAC_1516/PM7_reference

Bicyclopentadienyl methyl titanium chloride

1,516

0

1

C[Ti](C1C=CC=C1)(C1C=CC=C1)Cl

3.1.0

C[Ti](Cl)(C1C=CC=C1)C1C=CC=C1

2024.03.5

C[Ti](C1C=CC=C1)(C2C=CC=C2)Cl

20240905

[ "PM7" ]

Bicyclopentadienyl methyl titanium chloride H=-29.85 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 ]

[ 22, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 17, 1, 1, 1 ]

[ "Ti", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 2.3789000511169434, 0, 0, 1.926900029182434, 0, 1.3610999584197998, 1.2473000288009644, -1.2510000467300415, 1.5978000164031982, 1.2805999517440796, -2.0074000358581543, 0.3871999979019165, 1.9622999429702759, -1.2338999509811401, -0.6061999797821045, 3.089900016784668, 0.6987000107765198, -0.4235000014305115, 2.2634999752044678, 0.6804999709129333, 2.1305999755859375, 0.9631999731063843, -1.6318999528884888, 2.5692999362945557, 0.982699990272522, -3.0434000492095947, 0.28110000491142273, 2.288599967956543, -1.6003999710083008, -1.5712000131607056, -2.0757999420166016, 1.1958999633789062, -0.012600000016391277, -2.2262001037597656, 0.12129999697208405, 0.921500027179718, -1.2872999906539917, 0.3142000138759613, 1.9800000190734863, -0.5533999800682068, 1.5268000364303589, 1.7095999717712402, -1.051300048828125, 2.0741000175476074, 0.48069998621940613, -2.7525999546051025, 1.416100025177002, -0.8281999826431274, -3.0190000534057617, -0.6166999936103821, 0.9063000082969666, -1.2788000106811523, -0.2249000072479248, 2.9175000190734863, 0.05829999968409538, 2.05649995803833, 2.4267001152038574, -0.857200026512146, 3.075900077819824, 0.11739999800920486, 0.6662999987602234, 1.4722000360488892, -1.551200032234192, -1.0042999982833862, -1.2776999473571777, -1.5540000200271606, 1.264799952507019, 0.9021000266075134, -2.2699999809265137, -0.23829999566078186, 1.829300045967102, -2.0536000728607178, 1.2448999881744385, 2.32669997215271, -1.198099970817566 ]

[ 1, 23, 1, 1, 22, 1, 1, 3, 1, 1, 15, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 16, 2, 12, 13, 1, 13, 18, 1, 13, 14, 2, 14, 15, 1, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1, 22, 24, 1, 22, 25, 1, 22, 26, 1 ]

-124.8924

null

NIST

kJ/mol

null

-69.617576

kJ/mol

MOPAC_1517/PM7_reference

Bicyclopentadienyl molybdenum dibromide

1,517

0

1

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.[Br].[Br]

3.1.0

Br.Br.C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2.[Br].[Br]

20240905

[ "SHIFT=80", "PULAY", "GNORM=0.1", "UHF", "PM7" ]

Bicyclopentadienyl molybdenum dibromide H=28.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 35, 35 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Br", "Br" ]

[ 0, 0, 0, 2.4498000144958496, 0, 0, 1.9249000549316406, 0, 1.3392000198364258, 1.19159996509552, -1.2454999685287476, 1.506500005722046, 1.2280000448226929, -1.9680999517440796, 0.2451000064611435, 2.024899959564209, -1.1786999702453613, -0.6626999974250793, 3.1442999839782715, 0.7319999933242798, -0.39489999413490295, 2.208699941635132, 0.6777999997138977, 2.1243999004364014, 0.8743000030517578, -1.656999945640564, 2.449399948120117, 0.9266999959945679, -2.988300085067749, 0.08780000358819962, 2.3473000526428223, -1.502500057220459, -1.6449999809265137, -1.9571000337600708, 1.4543999433517456, 0.22040000557899475, -2.381999969482422, 0.27160000801086426, -0.43479999899864197, -2.128000020980835, -0.859499990940094, 0.4237000048160553, -1.5507999658584595, -0.3328999876976013, 1.6503000259399414, -1.4120999574661255, 1.108199954032898, 1.506500005722046, -2.1142001152038574, 2.46560001373291, -0.13529999554157257, -2.924499988555908, 0.2282000035047531, -1.371500015258789, -2.506999969482422, -1.8549000024795532, 0.2759000062942505, -1.4534000158309937, -0.8766000270843506, 2.57450008392334, -1.1640000343322754, 1.801900029182434, 2.289799928665161, 0.696399986743927, 2.2578999996185303, -0.9966999888420105, -0.3165999948978424, -0.567799985408783, -2.481100082397461 ]

[ 1, 4, 1, 1, 15, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

120.4992

null

NIST

kJ/mol

null

43.446656

kJ/mol

MOPAC_1518/PM7_reference

Bicyclopentadienyl molybdenum dichloride

1,518

0

1

Cl[Mo](C1[CH]C=C[CH]1)(C1[CH]C=C[CH]1)Cl

3.1.0

Cl[Mo](Cl)(C1[CH-]C=C[CH-]1)C1[CH-]C=C[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Mo](C2[CH]C=C[CH]2)(Cl)Cl

20240905

[ "SHIFT=10", "PULAY", "UHF", "PM7" ]

Bicyclopentadienyl molybdenum dichloride H=1.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17, 17 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 2.3589999675750732, 0, 0, 1.8738000392913818, 0, 1.3632999658584595, 1.1927000284194946, -1.2538000345230103, 1.5946999788284302, 1.2706999778747559, -2.016900062561035, 0.38040000200271606, 2, -1.263700008392334, -0.5802000164985657, 3.025099992752075, 0.7246999740600586, -0.4339999854564667, 2.1521999835968018, 0.7105000019073486, 2.1222000122070312, 0.8406999707221985, -1.6197999715805054, 2.543299913406372, 0.9257000088691711, -3.034899950027466, 0.2612000107765198, 2.2955000400543213, -1.6055999994277954, -1.563099980354309, -0.2578999996185303, 2.342900037765503, -0.08389999717473984, -1.4523999691009521, 1.8278000354766846, -0.6890000104904175, -2.1640000343322754, 1.065999984741211, 0.2809999883174896, -1.4378999471664429, 1.107699990272522, 1.5176000595092773, -0.24709999561309814, 1.8969000577926636, 1.2927000522613525, 0.4058000147342682, 3.071899890899658, -0.513700008392334, -1.7894999980926514, 2.0508999824523926, -1.6921000480651855, -3.1328001022338867, 0.6064000129699707, 0.13940000534057617, -1.7972999811172485, 0.757099986076355, 2.468899965286255, 0.4023999869823456, 2.273200035095215, 2.0627999305725098, 0.08330000191926956, -0.012799999676644802, -2.3299999237060547, -1.5369999408721924, -1.742400050163269, -0.1712000072002411 ]

[ 1, 22, 1, 1, 23, 1, 1, 16, 1, 1, 3, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 10, 1, 6, 11, 1, 12, 13, 1, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 2, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

4.184

null

NIST

kJ/mol

null

80.885088

kJ/mol

MOPAC_1519/PM7_reference

Bicyclopentadienyl molybdenum dihydride

1,519

0

1

C1=CC(C=C1)[MoH2]C1C=CC=C1

3.1.0

C1=CC([Mo]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[MoH2]C2C=CC=C2

20240905

[ "PM7" ]

Bicyclopentadienyl molybdenum dihydride H=70.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 42, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Mo", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7268999814987183, 0, 0, 0.179299995303154, 0, -2.4054999351501465, -1.1692999601364136, 0.3230000138282776, -2.027899980545044, -1.123900055885315, 1.5693000555038452, -1.2927000522613525, 0.25540000200271606, 2.004499912261963, -1.2258000373840332, 1.0476000308990479, 1.0254000425338745, -1.9172999858856201, 0.46480000019073486, -0.8080000281333923, -3.0557000637054443, -2.0560998916625977, -0.17010000348091125, -2.374000072479248, -1.9766000509262085, 2.1589999198913574, -1.0147000551223755, 0.5961999893188477, 2.960400104522705, -0.8794999718666077, 2.0959999561309814, 1.118299961090088, -2.13919997215271, -1.191499948501587, -1.3494000434875488, 1.5394999980926514, 0.14079999923706055, -1.881700038909912, 1.510599970817566, 1.041700005531311, -0.8780999779701233, 1.9854999780654907, 0.2833000123500824, 0.29670000076293945, 2.3222999572753906, -1.1069999933242798, 0.00559999980032444, 2.0423998832702637, -2.0964999198913574, -1.902400016784668, 1.3813999891281128, 0.3986000120639801, -2.902400016784668, 1.2893999814987183, 2.0887999534606934, -1.0194000005722046, 2.186300039291382, 0.6517999768257141, 1.1542999744415283, 2.8494999408721924, -1.9416999816894531, 0.6139000058174133, 2.334199905395508, 0.4510999917984009, -1.5055999755859375, -0.7159000039100647 ]

[ 1, 5, 1, 1, 23, 1, 1, 2, 1, 1, 17, 1, 3, 8, 1, 3, 4, 2, 3, 7, 1, 4, 9, 1, 4, 5, 1, 5, 6, 1, 5, 10, 1, 6, 7, 2, 6, 11, 1, 7, 12, 1, 13, 18, 1, 13, 14, 2, 13, 17, 1, 14, 19, 1, 14, 15, 1, 15, 20, 1, 15, 16, 2, 16, 17, 1, 16, 21, 1, 17, 22, 1 ]

294.5536

null

NIST

kJ/mol

null

247.366448

kJ/mol

MOPAC_1520/PM7_reference

Bicyclopentadienyl molybdenum diiodide

1,520

0

3

C1=C[CH]C([CH]1)[Mo]C1[CH]C=C[CH]1.[I].[I]

3.1.0

C1=C[CH-]C([Mo]C2[CH-]C=C[CH-]2)[CH-]1.I.I

2024.03.5

C1=C[CH]C([CH]1)[Mo]C2[CH]C=C[CH]2.[I].[I]

20240905

[ "GNORM=0.1", "TRIPLET", "UHF", "SHIFT=80", "PM7" ]

Bicyclopentadienyl molybdenum diiodide H=41.3 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 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 53, 53 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "I", "I" ]

[ 0, 0, 0, 2.4075000286102295, 0, 0, 2.1673998832702637, 0, 1.4186999797821045, 1.48989999294281, -1.1907000541687012, 1.752500057220459, 1.2962000370025635, -1.9528000354766846, 0.5473999977111816, 1.9255000352859497, -1.2457000017166138, -0.5376999974250793, 3.0473999977111816, 0.6984999775886536, -0.5148000121116638, 2.504499912261963, 0.7580000162124634, 2.101900100708008, 1.2117999792099, -1.514299988746643, 2.7388999462127686, 0.9567999839782715, -2.9755001068115234, 0.5151000022888184, 2.1552000045776367, -1.6490000486373901, -1.510599970817566, -2.0390000343322754, 0.14419999718666077, 1.270400047302246, -1.087499976158142, 0.4296000003814697, 2.3115999698638916, -0.4115999937057495, 1.621399998664856, 1.9785000085830688, -0.9301999807357788, 2.09879994392395, 0.7240999937057495, -1.9917999505996704, 1.2177000045776367, 0.3118000030517578, -2.8096001148223877, -0.6072999835014343, 1.3315999507904053, -0.9656999707221985, -0.14560000598430634, 3.211199998855591, 0.3240000009536743, 2.1285998821258545, 2.575500011444092, -0.7233999967575073, 3.0697999000549316, 0.3034999966621399, -2.724900007247925, 1.4199999570846558, -0.45210000872612, 0.41449999809265137, 1.443600058555603, -2.273400068283081, -1.4625999927520752, -1.8593000173568726, -1.3519999980926514 ]

[ 1, 6, 1, 1, 16, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 4, 2, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 16, 1, 12, 17, 1, 12, 13, 1, 13, 14, 2, 13, 18, 1, 14, 15, 1, 14, 19, 1, 15, 20, 1, 15, 16, 1, 16, 21, 1 ]

172.7992

null

NIST

kJ/mol

null

168.000152

kJ/mol

MOPAC_1521/PM7_reference

Bicyclopentadienyl phenyl titanium chloride

1,521

0

1

Cl[Ti](c1ccccc1)(C1C=CC=C1)C1C=CC=C1

3.1.0

Cl[Ti](c1ccccc1)(C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC=C(C=C1)[Ti](C2C=CC=C2)(C3C=CC=C3)Cl

20240905

[ "PM7" ]

Bicyclopentadienyl phenyl titanium chloride H=9.66 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 ]

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 6, 6, 6, 6, 6, 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", "Cl", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.374799966812134, 0, 0, 1.9190000295639038, 0, 1.361899971961975, 1.2376999855041504, -1.250599980354309, 1.5953999757766724, 1.2791999578475952, -2.0083000659942627, 0.3840999901294708, 1.9629000425338745, -1.2338000535964966, -0.6068999767303467, -1.3205000162124634, 1.909999966621399, 0.48260000348091125, -2.2135000228881836, 0.9179999828338623, -0.045499999076128006, -2.2425999641418457, -0.1835000067949295, 0.8682000041007996, -1.354099988937378, 0.10719999670982361, 1.9495999813079834, -0.7786999940872192, 1.4091999530792236, 1.715399980545044, 0.7200999855995178, 1.687999963760376, -1.1520999670028687, -0.867900013923645, -1.2347999811172485, -1.6878000497817993, 1.368499994277954, 2.787100076675415, -0.5738000273704529, 1.8148000240325928, 3.8422000408172607, -1.3645999431610107, 1.6194000244140625, 3.8141000270843506, -2.7451999187469482, 0.9750999808311462, 2.7255001068115234, -3.3227999210357666, 0.5249000191688538, 1.6628999710083008, -2.5327000617980957, 3.091900110244751, 0.6958000063896179, -0.42410001158714294, 2.251300096511841, 0.6814000010490417, 2.132699966430664, 0.9613000154495239, -1.6368999481201172, 2.5671000480651855, 0.9850000143051147, -3.0448999404907227, 0.2768999934196472, 2.2934000492095947, -1.5981999635696411, -1.5722999572753906, -1.2516000270843506, 2.936199903488159, 0.13529999554157257, -2.895900011062622, 1.0658999681472778, -0.8740000128746033, -2.9339001178741455, -1.0157999992370605, 0.8245999813079834, -1.3040000200271606, -0.4375999867916107, 2.882699966430664, -0.25360000133514404, 2.000499963760376, 2.4528000354766846, 1.5360000133514404, 2.8376998901367188, 0.5022000074386597, 2.316800117492676, 4.690000057220459, -0.9041000008583069, 1.9671000242233276, 4.636300086975098, -3.3631999492645264, 0.8169999718666077, 2.6939001083374023, -4.3993000984191895, 0.02710000053048134, 0.8388000130653381, -3.045099973678589 ]

[ 1, 13, 1, 1, 12, 1, 1, 3, 1, 1, 11, 1, 2, 6, 2, 2, 19, 1, 2, 3, 1, 3, 4, 1, 3, 20, 1, 4, 5, 2, 4, 21, 1, 5, 6, 1, 5, 22, 1, 6, 23, 1, 7, 8, 2, 7, 24, 1, 7, 11, 1, 8, 25, 1, 8, 9, 1, 9, 26, 1, 9, 10, 2, 10, 11, 1, 10, 27, 1, 11, 28, 1, 12, 18, 2, 12, 14, 1, 14, 15, 2, 14, 29, 1, 15, 16, 1, 15, 30, 1, 16, 31, 1, 16, 17, 2, 17, 32, 1, 17, 18, 1, 18, 33, 1 ]

40.41744

null

NIST

kJ/mol

null

25.618632

kJ/mol

MOPAC_1522/PM7_reference

Bicyclopentadienyl scandium

1,522

0

2

C1=CC(C=C1)[Sc]C1C=CC=C1

3.1.0

C1=CC([Sc]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Sc]C2C=CC=C2

20240905

[ "SHIFT=10", "OPEN(1,2)", "SYMMETRY", "PM7" ]

Bicyclopentadienyl scandium H=21.01 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 21, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sc", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.440200090408325, 1.207800030708313, 0, 2.440200090408325, 0.373199999332428, 1.1486999988555908, 2.440200090408325, 0.373199999332428, -1.1486999988555908, 2.440200090408325, -0.9771000146865845, 0.7099000215530396, 2.440200090408325, -0.9771000146865845, -0.7099000215530396, -2.440200090408325, 1.207800030708313, 0, -2.440200090408325, 0.373199999332428, -1.1486999988555908, -2.440200090408325, 0.373199999332428, 1.1486999988555908, -2.440200090408325, -0.9771000146865845, -0.7099000215530396, -2.440200090408325, -0.9771000146865845, 0.7099000215530396, 2.52620005607605, 2.2732999324798584, 0, 2.52620005607605, 0.7024999856948853, 2.1619999408721924, 2.52620005607605, 0.7024999856948853, -2.1619999408721924, 2.52620005607605, -1.8391000032424927, 1.3361999988555908, 2.52620005607605, -1.8391000032424927, -1.3361999988555908, -2.52620005607605, 2.2732999324798584, 0, -2.52620005607605, 0.7024999856948853, -2.1619999408721924, -2.52620005607605, 0.7024999856948853, 2.1619999408721924, -2.52620005607605, -1.8391000032424927, -1.3361999988555908, -2.52620005607605, -1.8391000032424927, 1.3361999988555908 ]

[ 1, 11, 1, 1, 5, 1, 2, 4, 1, 2, 12, 1, 2, 3, 2, 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, 2, 8, 18, 1, 8, 10, 2, 9, 11, 1, 9, 19, 1, 10, 20, 1, 10, 11, 1, 11, 21, 1 ]

87.90584

null

PW91D

kJ/mol

null

106.25268

kJ/mol

MOPAC_1523/PM7_reference

Bicyclopentadienyl titanium di(trichloroacetate)

1,523

0

1

O=C(C(Cl)(Cl)Cl)O[Ti](C1C=CC=C1)(C1C=CC=C1)OC(=O)C(Cl)(Cl)Cl

3.1.0

O=C(O[Ti](OC(=O)C(Cl)(Cl)Cl)(C1C=CC=C1)C1C=CC=C1)C(Cl)(Cl)Cl

2024.03.5

C1=CC(C=C1)[Ti](C2C=CC=C2)(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl titanium di(trichloroacetate) H=-230.7 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 ]

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 8, 6, 17, 17, 17, 6, 8, 6, 17, 17, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "O", "C", "Cl", "Cl", "Cl", "C", "O", "C", "Cl", "Cl", "Cl", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.384399890899658, 0, 0, 1.9598000049591064, 0, -1.3716000318527222, 1.2266000509262085, 1.2003999948501587, -1.6136000156402588, 1.2309000492095947, 1.975600004196167, -0.3901999890804291, 1.9670000076293945, 1.2431999444961548, 0.5870000123977661, -2.08870005607605, -0.26100000739097595, -1.1267000436782837, -2.3004000186920166, -0.5753999948501587, 0.2587999999523163, -2.085700035095215, 0.6234999895095825, 1.0192999839782715, -1.677899956703186, 1.655900001525879, 0.12389999628067017, -1.684499979019165, 1.1047999858856201, -1.2170000076293945, 0.09769999980926514, -1.722100019454956, -0.7142999768257141, 0.20160000026226044, -0.4092999994754791, 1.8194999694824219, 0.1768999993801117, -2.930999994277954, -1.190600037574768, -0.2953999936580658, -3.252500057220459, -2.2474000453948975, 0.968500018119812, -3.8594000339508057, -0.26809999346733093, 0.5135999917984009, -3.6314001083374023, 1.395799994468689, 0.714900016784668, -5.530099868774414, -0.7250999808311462, 2.671999931335449, -3.454400062561035, -0.48179998993873596, 0.33379998803138733, -0.7081000208854675, 3.072000026702881, 0.2624000012874603, -1.815500020980835, 3.529900074005127, 0.6129000186920166, 0.5274999737739563, 3.946700096130371, -0.17149999737739563, 0.3386000096797943, 5.496399879455566, 0.03460000082850456, 2.015399932861328, 3.206399917602539, 2.3506999015808105, 0.6292999982833862, 4.162600040435791, 3.087599992752075, -0.6934000253677368, 0.4447000026702881, 2.275599956512451, -0.7106000185012817, -2.1266000270843506, 0.9416999816894531, 1.5785000324249268, -2.5859999656677246, 0.9490000009536743, 3.017199993133545, -0.31619998812675476, 2.3178999423980713, 1.6334999799728394, 1.5319000482559204, -2.3376998901367188, -0.9085999727249146, -1.9610999822616577, -2.7530999183654785, -1.4845999479293823, 0.6348000168800354, -2.3533999919891357, 0.7549999952316284, 2.0597000122070312, -1.6238000392913818, 2.7095999717712402, 0.36010000109672546, -1.6416000127792358, 1.6907000541687012, -2.1250998973846436 ]

[ 1, 4, 1, 1, 11, 1, 1, 12, 1, 1, 13, 1, 2, 3, 2, 2, 26, 1, 2, 6, 1, 3, 27, 1, 3, 4, 1, 4, 28, 1, 4, 5, 1, 5, 29, 1, 5, 6, 2, 6, 30, 1, 7, 31, 1, 7, 11, 1, 7, 8, 2, 8, 32, 1, 8, 9, 1, 9, 10, 2, 9, 33, 1, 10, 11, 1, 10, 34, 1, 11, 35, 1, 12, 14, 1, 13, 20, 1, 14, 15, 2, 14, 16, 1, 16, 18, 1, 16, 19, 1, 16, 17, 1, 20, 21, 2, 20, 22, 1, 22, 24, 1, 22, 25, 1, 22, 23, 1 ]

-965.2488

null

NIST

kJ/mol

null

-1,028.059008

kJ/mol

MOPAC_1524/PM7_reference

Bicyclopentadienyl titanium di(trifluoroacetate)

1,524

0

1

O=C(C(F)(F)F)O[Ti](C1C=CC=C1)(C1[CH]C=C[CH]1)OC(=O)C(F)(F)F

3.1.0

O=C(O[Ti](OC(=O)C(F)(F)F)(C1C=CC=C1)C1[CH-]C=C[CH-]1)C(F)(F)F

2024.03.5

C1=C[CH]C([CH]1)[Ti](C2C=CC=C2)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl titanium di(trifluoroacetate) H=-512.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 8, 6, 9, 9, 9, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "O", "C", "F", "F", "F", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.375, 0, 0, 1.954200029373169, 0, -1.373900055885315, 1.2336000204086304, 1.2065000534057617, -1.6196000576019287, 1.2299000024795532, 1.9788000583648682, -0.39590001106262207, 1.9539999961853027, 1.2410999536514282, 0.5881999731063843, -2.0462000370025635, -0.49950000643730164, -1.1330000162124634, -2.2943999767303467, -0.5569000244140625, 0.2806999981403351, -2.1133999824523926, 0.7656999826431274, 0.8119999766349792, -1.7007999420166016, 1.6223000288009644, -0.2524000108242035, -1.6612999439239502, 0.8338000178337097, -1.464900016784668, 0.3578000068664551, -3.580399990081787, -1.7925000190734863, 0.14350000023841858, -0.27129998803138733, 1.8467999696731567, 0.34599998593330383, -3.0573999881744385, -0.7159000039100647, 0.18539999425411224, -1.792799949645996, -0.4932999908924103, 0.5246000289916992, -3.830399990081787, 0.6227999925613403, 0.7584999799728394, -3.036400079727173, 1.6574000120162964, -0.551800012588501, -4.544000148773193, 0.9316999912261963, 1.5372999906539917, -4.6875, 0.5719000101089478, 0.17659999430179596, -0.5241000056266785, 3.1145999431610107, 0.29580000042915344, -1.5956000089645386, 3.628999948501587, 0.039900001138448715, 0.7879999876022339, 3.9481000900268555, -1.0556000471115112, 0.796999990940094, 4.697299957275391, -0.023499999195337296, 1.888700008392334, 3.205899953842163, 1.059999942779541, 0.9703999757766724, 4.776500225067139, 3.0743000507354736, -0.6987000107765198, 0.4429999887943268, 2.270900011062622, -0.7139999866485596, -2.1257998943328857, 0.9569000005722046, 1.5880000591278076, -2.592900037765503, 0.9498999714851379, 3.0209999084472656, -0.3215999901294708, 2.28439998626709, 1.621399998664856, 1.5470000505447388, -2.2672998905181885, -1.2896000146865845, -1.8416999578475952, -2.7530999183654785, -1.3865000009536743, 0.8051999807357788, -2.4154999256134033, 1.0882999897003174, 1.8005000352859497, -1.669600009918213, 2.702899932861328, -0.2143000066280365, -1.5960999727249146, 1.2395999431610107, -2.465100049972534 ]

[ 1, 15, 1, 1, 5, 1, 1, 10, 1, 1, 13, 1, 2, 3, 1, 2, 26, 1, 2, 6, 2, 3, 27, 1, 3, 4, 2, 4, 28, 1, 4, 5, 1, 5, 29, 1, 5, 6, 1, 6, 30, 1, 7, 31, 1, 7, 11, 1, 7, 8, 2, 8, 32, 1, 8, 9, 1, 9, 10, 1, 9, 33, 1, 10, 11, 1, 10, 34, 1, 11, 35, 1, 12, 14, 2, 13, 20, 1, 14, 15, 1, 14, 16, 1, 16, 19, 1, 16, 18, 1, 16, 17, 1, 20, 21, 2, 20, 22, 1, 22, 24, 1, 22, 23, 1, 22, 25, 1 ]

-2,144.7184

null

NIST

kJ/mol

null

-2,147.24972

kJ/mol

MOPAC_1525/PM7_reference

Bicyclopentadienyl titanium dichloride

1,525

0

1

Cl[Ti](C1C=CC=C1)(C1C=CC=C1)Cl

3.1.0

Cl[Ti](Cl)(C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Ti](C2C=CC=C2)(Cl)Cl

20240905

[ "SHIFT=80", "PM7" ]

Bicyclopentadienyl titanium dichloride H=-63.29 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 ]

[ 22, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17, 17 ]

[ "Ti", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 2.4049999713897705, 0, 0, 1.9371999502182007, 0, 1.351199984550476, 1.2430000305175781, -1.2506999969482422, 1.577299952507019, 1.2819000482559204, -1.9977999925613403, 0.36090001463890076, 1.9714000225067139, -1.2139999866485596, -0.625, 3.106600046157837, 0.7093999981880188, -0.42590001225471497, 2.265199899673462, 0.6766999959945679, 2.128999948501587, 0.9747999906539917, -1.643399953842163, 2.5490000247955322, 0.9995999932289124, -3.038800001144409, 0.24660000205039978, 2.289099931716919, -1.5688999891281128, -1.5987000465393066, -2.109100103378296, 1.135200023651123, 0.03970000147819519, -2.235100030899048, -0.023499999195337296, 0.8758000135421753, -1.3150999546051025, 0.10599999874830246, 1.9615000486373901, -0.6347000002861023, 1.376099944114685, 1.8150999546051025, -1.1450999975204468, 2.0111000537872314, 0.6416000127792358, -2.773400068283081, 1.3976000547409058, -0.775600016117096, -3.0114998817443848, -0.776199996471405, 0.789900004863739, -1.3134000301361084, -0.4986000061035156, 2.858599901199341, -0.04699999839067459, 1.8568999767303467, 2.585900068283081, -0.9661999940872192, 3.0404999256134033, 0.3499000072479248, 0.5181000232696533, 1.4377000331878662, -1.7120000123977661, -1.0569000244140625, -1.5025999546051025, -1.3741999864578247 ]

[ 1, 22, 1, 1, 23, 1, 1, 3, 1, 1, 14, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 16, 1, 12, 13, 2, 13, 18, 1, 13, 14, 1, 14, 15, 1, 14, 19, 1, 15, 16, 2, 15, 20, 1, 16, 21, 1 ]

-264.80536

null

NIST

kJ/mol

null

-261.010472

kJ/mol

MOPAC_1526/PM7_reference

Bicyclopentadienyl tungsten dibromide

1,526

0

1

C1=CC([CH][CH]1)[W]C1[CH][CH]C=C1.[Br].[Br]

3.1.0

Br.Br.C1=CC([W]C2C=C[CH-][CH-]2)[CH-][CH-]1

2024.03.5

C1=CC([CH][CH]1)[W]C2C=C[CH][CH]2.[Br].[Br]

20240905

[ "PM7" ]

Bicyclopentadienyl tungsten dibromide H=31.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 74, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 35, 35 ]

[ "W", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Br", "Br" ]

[ 0, 0, 0, 2.630199909210205, 0, 0, 1.8825000524520874, 0, 1.2661000490188599, 1.221500039100647, -1.3039000034332275, 1.375499963760376, 1.247499942779541, -1.8695000410079956, 0.019200000911951065, 2.251699924468994, -1.1080000400543213, -0.7436000108718872, 3.356600046157837, 0.7501999735832214, -0.26739999651908875, 2.1184000968933105, 0.649399995803833, 2.091200113296509, 0.9243999719619751, -1.8035999536514282, 2.2757999897003174, 0.9390000104904175, -2.8666999340057373, -0.2442999929189682, 2.6229000091552734, -1.4062000513076782, -1.7103999853134155, -2.1689999103546143, 1.4556000232696533, 0.31630000472068787, -2.5636000633239746, 0.35120001435279846, -0.4235999882221222, -2.0627999305725098, -0.8658999800682068, 0.23819999396800995, -1.5634000301361084, -0.45980000495910645, 1.5587999820709229, -1.3981000185012817, 0.9948999881744385, 1.4811999797821045, -2.384500026702881, 2.491499900817871, 0.11110000312328339, -3.1538000106811523, 0.3427000045776367, -1.3251999616622925, -2.392899990081787, -1.8562999963760376, -0.024000000208616257, -1.485200047492981, -1.072700023651123, 2.4344000816345215, -1.1319999694824219, 1.6359000205993652, 2.3036999702453613, 0.670799970626831, 2.375200033187866, -0.7461000084877014, -0.28859999775886536, -0.38530001044273376, -2.532599925994873 ]

[ 1, 5, 1, 1, 14, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

131.796

null

NIST

kJ/mol

null

201.953312

kJ/mol

MOPAC_1527/PM7_reference

Bicyclopentadienyl tungsten dichloride

1,527

0

1

C1=CC([CH][CH]1)[W]C1[CH][CH]C=C1.[Cl].[Cl]

3.1.0

C1=CC([W]C2C=C[CH-][CH-]2)[CH-][CH-]1.[Cl-].[Cl-]

2024.03.5

C1=CC([CH][CH]1)[W]C2C=C[CH][CH]2.[Cl].[Cl]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

Bicyclopentadienyl tungsten dichloride H=7.7 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 ]

[ 74, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17, 17 ]

[ "W", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 2.674999952316284, 0, 0, 1.9208999872207642, 0, 1.2610000371932983, 1.2210999727249146, -1.2811000347137451, 1.3619999885559082, 1.2171000242233276, -1.8148000240325928, -0.02850000001490116, 2.2609000205993652, -1.0719000101089478, -0.7714999914169312, 3.4117000102996826, 0.7437999844551086, -0.2554999887943268, 2.1556999683380127, 0.6467999815940857, 2.087599992752075, 0.9261000156402588, -1.7994999885559082, 2.2507998943328857, 0.8980000019073486, -2.8057000637054443, -0.3068999946117401, 2.6106998920440674, -1.3555999994277954, -1.7496999502182007, -1.9710999727249146, 1.7890000343322754, 0.22750000655651093, -2.462899923324585, 0.7401999831199646, -0.5285999774932861, -2.1177000999450684, -0.532800018787384, 0.14480000734329224, -1.632200002670288, -0.17800000309944153, 1.507200002670288, -1.2905000448226929, 1.2455999851226807, 1.4134000539779663, -2.0378000736236572, 2.8420000076293945, 0.009700000286102295, -3.0053999423980713, 0.7932999730110168, -1.4572999477386475, -2.5710999965667725, -1.4731999635696411, -0.12129999697208405, -1.6864999532699585, -0.7813000082969666, 2.3889999389648438, -0.9570000171661377, 1.8589999675750732, 2.2314999103546143, 0.8090999722480774, 2.1875998973846436, -0.8335000276565552, -0.27320000529289246, -0.36800000071525574, -2.437700033187866 ]

[ 1, 5, 1, 1, 14, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

32.2168

null

NIST

kJ/mol

null

206.195888

kJ/mol

MOPAC_1528/PM7_reference

Bicyclopentadienyl tungsten dihydride

1,528

0

1

C1=C[CH]C([CH]1)[WH2]C1[CH]C=C[CH]1

3.1.0

C1=C[CH-]C([W]C2[CH-]C=C[CH-]2)[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[WH2]C2[CH]C=C[CH]2

20240905

[ "PM7" ]

Bicyclopentadienyl tungsten dihydride H=79.95 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 ]

[ 74, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "W", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.628200054168701, 0, 0, 1.9393999576568604, 0, 1.2869999408721924, 1.2666000127792358, -1.2889000177383423, 1.4241000413894653, 1.3437999486923218, -1.9266999959945679, 0.11739999800920486, 2.2706000804901123, -1.152999997138977, -0.6988999843597412, 3.3104000091552734, 0.7651000022888184, -0.3172000050544739, 2.1666998863220215, 0.6692000031471252, 2.092600107192993, 0.95169997215271, -1.7461999654769897, 2.338900089263916, 1.0383000373840332, -2.929800033569336, -0.10279999673366547, 2.617300033569336, -1.4556000232696533, -1.6684999465942383, -2.190000057220459, 1.452299952507019, -0.048900000751018524, -2.5230000019073486, 0.28870001435279846, -0.7416999936103821, -2.1879000663757324, -0.862500011920929, 0.08659999817609787, -1.7913999557495117, -0.36419999599456787, 1.3960000276565552, -1.6340999603271484, 1.0805000066757202, 1.2496000528335571, -2.328900098800659, 2.4644999504089355, -0.3763999938964844, -2.9660000801086426, 0.22050000727176666, -1.7168999910354614, -2.4835000038146973, -1.8690999746322632, -0.13099999725818634, -1.798699975013733, -0.9122999906539917, 2.3148999214172363, -1.465999960899353, 1.7704999446868896, 2.0522000789642334, 0.4738999903202057, 1.5470999479293823, -0.48100000619888306, -0.09189999848604202, -0.33739998936653137, -1.6504000425338745 ]

[ 1, 23, 1, 1, 22, 1, 1, 15, 1, 1, 4, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

334.5108

null

NIST

kJ/mol

null

338.23456

kJ/mol

MOPAC_1529/PM7_reference

Bicyclopentadienyl tungsten diiodide

1,529

0

1

C1=C[CH]C([CH]1)[W]C1C=CC=C1.[I].[I]

3.1.0

C1=CC([W]C2[CH-]C=C[CH-]2)C=C1.I.I

2024.03.5

C1=C[CH]C([CH]1)[W]C2C=CC=C2.[I].[I]

20240905

[ "PM7" ]

Bicyclopentadienyl tungsten diiodide H=53 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 ]

[ 74, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 53, 53 ]

[ "W", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "I", "I" ]

[ 0, 0, 0, 2.7388999462127686, 0, 0, 3.297100067138672, 0, 1.2384999990463257, 2.664900064468384, -1.030400037765503, 2.062700033187866, 1.7144999504089355, -1.6758999824523926, 1.3377000093460083, 1.6604000329971313, -1.0650999546051025, -0.04800000041723251, 3.015899896621704, 0.5878000259399414, -0.8574000000953674, 4.092599868774414, 0.6273999810218811, 1.5987000465393066, 2.958400011062622, -1.226199984550476, 3.0785000324249268, 1.1136000156402588, -2.5202999114990234, 1.6262999773025513, 1.787600040435791, -1.8040000200271606, -0.8774999976158142, -1.611299991607666, 2.0035998821258545, -0.004999999888241291, -2.226099967956543, 1.013100028038025, 0.7699999809265137, -1.2767000198364258, 0.524399995803833, 1.7711999416351318, -0.06729999929666519, 1.3838000297546387, 1.6908999681472778, -0.23589999973773956, 2.190999984741211, 0.4553999900817871, -2.063800096511841, 2.571700096130371, -0.8032000064849854, -3.2465999126434326, 0.6715999841690063, 0.6890000104904175, -1.5506000518798828, -0.07750000059604645, 2.619800090789795, 0.6334999799728394, 1.5678000450134277, 2.48009991645813, 0.3894999921321869, 3.0192999839782715, 0.1720999926328659, 0.06530000269412994, 0.5595999956130981, -2.803100109100342, -1.6726000308990479, -2.2476999759674072, -0.5742999911308289 ]

[ 1, 6, 1, 1, 15, 1, 2, 7, 1, 2, 6, 1, 2, 3, 2, 3, 8, 1, 3, 4, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 16, 1, 12, 13, 2, 13, 18, 1, 13, 14, 1, 14, 15, 1, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

221.752

null

NIST

kJ/mol

null

280.633432

kJ/mol

MOPAC_1530/PM7_reference

Bicyclopentadienyl tungsten iodide hydride

1,530

0

1

C1=CC([CH][CH]1)[WH]C1[CH][CH]C=C1.[I]

3.1.0

C1=CC([W]C2C=C[CH-][CH-]2)[CH-][CH-]1.I

2024.03.5

C1=CC([CH][CH]1)[WH]C2C=C[CH][CH]2.[I]

20240905

[ "PM7" ]

Bicyclopentadienyl tungsten iodide hydride H=66.9 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 ]

[ 74, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 53, 1 ]

[ "W", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "I", "H" ]

[ 0, 0, 0, 2.6226000785827637, 0, 0, 1.812999963760376, 0, 1.2300000190734863, 1.2281999588012695, -1.3654999732971191, 1.343500018119812, 1.4532999992370605, -1.9979000091552734, 0.0737999975681305, 2.3770999908447266, -1.181399941444397, -0.6909999847412109, 3.2995998859405518, 0.791100025177002, -0.27399998903274536, 2.011899948120117, 0.6503000259399414, 2.0669000148773193, 0.8950999975204468, -1.8284000158309937, 2.2513999938964844, 1.1785000562667847, -3.0030999183654785, -0.18440000712871552, 2.797499895095825, -1.4718999862670898, -1.6375000476837158, -2.4202001094818115, 0.8259000182151794, -0.6215000152587891, -2.4168999195098877, -0.39899998903274536, -1.2769999504089355, -2.0074000358581543, -1.4357999563217163, -0.34869998693466187, -1.8837000131607056, -0.8589000105857849, 0.9562000036239624, -1.9509999752044678, 0.6179999709129333, 0.7597000002861023, -2.72379994392395, 1.7807999849319458, -1.0157999992370605, -2.6798999309539795, -0.5802000164985657, -2.303999900817871, -2.010999917984009, -2.4853999614715576, -0.5755000114440918, -1.930400013923645, -1.3641999959945679, 1.9010000228881836, -2.123699903488159, 1.3299000263214111, 1.5515999794006348, 0.5256999731063843, 2.833199977874756, -0.5019999742507935, 0.16500000655651093, -0.13809999823570251, -1.6283999681472778 ]

[ 1, 23, 1, 1, 16, 1, 1, 3, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 13, 2, 12, 17, 1, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 19, 1, 14, 15, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

279.9096

null

NIST

kJ/mol

null

293.67496

kJ/mol

MOPAC_1531/PM7_reference

Bicyclopentadienyl vanadium

1,531

0

2

[CH]1C=CC=C1.[V]C1C=CC=C1

3.1.0

[V]C1C=CC=C1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=CC(C=C1)[V]

20240905

[ "UHF", "PM7" ]

Bicyclopentadienyl vanadium H=48.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 23, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "V", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3169000148773193, 0, 0, 1.8738000392913818, 0, 1.3628000020980835, 1.1572999954223633, -1.219099998474121, 1.5956000089645386, 1.1568000316619873, -1.972100019454956, 0.37630000710487366, 1.8736000061035156, -1.2187999486923218, -0.609499990940094, 2.9964001178741455, 0.7142999768257141, -0.4415000081062317, 2.163599967956543, 0.7148000001907349, 2.11929988861084, 0.8162999749183655, -1.575600028038025, 2.5566000938415527, 0.8159999847412109, -2.9911999702453613, 0.265500009059906, 2.163300037384033, -1.5758999586105347, -1.5871000289916992, -1.2395999431610107, 1.0816999673843384, -1.6299999952316284, -1.9579999446868896, -0.09390000253915787, -1.2354999780654907, -2.3125998973846436, 0.04659999907016754, 0.14579999446868896, -1.8140000104904175, 1.3092000484466553, 0.6049000024795532, -1.1510000228881836, 1.9490000009536743, -0.4925999939441681, -0.9563000202178955, 1.3379000425338745, -2.640500068664551, -2.305500030517578, -0.8720999956130981, -1.8991999626159668, -2.97160005569458, -0.6085000038146973, 0.6967999935150146, -2.0353000164031982, 1.7646000385284424, 1.5591000318527222, -0.7906000018119812, 2.967400074005127, -0.5038999915122986 ]

[ 1, 12, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 13, 1, 12, 16, 1, 13, 18, 1, 13, 14, 2, 14, 15, 1, 14, 19, 1, 15, 16, 2, 15, 20, 1, 16, 21, 1 ]

203.3424

null

NIST

kJ/mol

null

204.635256

kJ/mol

MOPAC_1532/PM7_reference

Bicyclopentadienyl zirconium dichloride

1,532

0

1

[CH]1C=CC=C1.Cl[Zr](C1C=CC=C1)Cl

3.1.0

Cl[Zr](Cl)C1C=CC=C1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=CC(C=C1)[Zr](Cl)Cl

20240905

[ "PM7" ]

Bicyclopentadienyl zirconium dichloride H=-103.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 40, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17, 17 ]

[ "Zr", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 2.5541000366210938, 0, 0, 2.116499900817871, 0, 1.3558000326156616, 1.4701000452041626, -1.253999948501587, 1.6081000566482544, 1.5046000480651855, -2.0134999752044678, 0.40400001406669617, 2.159600019454956, -1.2323999404907227, -0.593500018119812, 3.147599935531616, 0.7663000226020813, -0.4724999964237213, 2.3512001037597656, 0.7458999752998352, 2.092600107192993, 1.1490999460220337, -1.6096999645233154, 2.569499969482422, 1.1692999601364136, -3.029900074005127, 0.28349998593330383, 2.3887999057769775, -1.555299997329712, -1.5951000452041626, -2.3494999408721924, 0.9661999940872192, 0.26350000500679016, -2.3564000129699707, -0.2957000136375427, 0.9261999726295471, -1.4617999792099, -0.21950000524520874, 2.031100034713745, -0.9142000079154968, 1.1055999994277954, 2.062999963760376, -1.4775999784469604, 1.8367999792099, 0.9793999791145325, -2.96370005607605, 1.2389999628067017, -0.5778999924659729, -2.9881999492645264, -1.1325000524520874, 0.6771000027656555, -1.332900047302246, -0.9690999984741211, 2.789599895477295, -0.29980000853538513, 1.5104999542236328, 2.8457000255584717, -1.3310999870300293, 2.8854000568389893, 0.7773000001907349, 0.5541999936103821, 1.9157999753952026, -1.3407000303268433, -0.9595000147819519, -1.593999981880188, -1.5184999704360962 ]

[ 1, 23, 1, 1, 22, 1, 1, 14, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 13, 2, 12, 16, 1, 13, 18, 1, 13, 14, 1, 14, 15, 1, 14, 19, 1, 15, 16, 2, 15, 20, 1, 16, 21, 1 ]

-433.4624

null

NIST

kJ/mol

null

-395.454944

kJ/mol

MOPAC_1533/PM7_reference

Bicyclopropyl

1,533

0

1

C1CC1C1CC1

3.1.0

C1CC1C1CC1

2024.03.5

C1CC1C2CC2

20240905

[ "SYMMETRY", "PM7" ]

Bicyclopropyl H=30.9 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "H", "H", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4889999628067017, 0, 0, 1.926300048828125, 1.0058000087738037, 0, -0.4372999966144562, -1.0058000087738037, 0, 2.225800037384033, -1.0908000469207764, -0.7541999816894531, 2.225800037384033, -1.0908000469207764, 0.7541999816894531, -0.7368000149726868, 1.0908000469207764, 0.7541999816894531, -0.7368000149726868, 1.0908000469207764, -0.7541999816894531, 1.6614999771118164, -1.8444000482559204, -1.294600009918213, 3.1356000900268555, -0.8486999869346619, -1.294600009918213, 3.1356000900268555, -0.8486999869346619, 1.294600009918213, 1.6614999771118164, -1.8444000482559204, 1.294600009918213, -1.6466000080108643, 0.8486999869346619, 1.294600009918213, -0.17249999940395355, 1.8444000482559204, 1.294600009918213, -0.17249999940395355, 1.8444000482559204, -1.294600009918213, -1.6466000080108643, 0.8486999869346619, -1.294600009918213 ]

[ 1, 8, 1, 1, 4, 1, 1, 2, 1, 1, 7, 1, 2, 5, 1, 2, 3, 1, 2, 6, 1, 5, 9, 1, 5, 10, 1, 5, 6, 1, 6, 12, 1, 6, 11, 1, 7, 8, 1, 7, 13, 1, 7, 14, 1, 8, 15, 1, 8, 16, 1 ]

129.2856

null

C&P1970

kJ/mol

null

123.331768

kJ/mol

MOPAC_1534/PM7_reference

BiF4(-)

1,534

-1

1

F[Bi-](F)F.[F]

3.1.0

F[Bi](F)F.[F-]

2024.03.5

[F].F[Bi](F)F

20240905

[ "CHARGE=-1", "PM7" ]

BiF4(-) H=-230.0 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 83, 9, 9, 9, 9 ]

[ "Bi", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.9386999607086182, 0, 0, -0.6547999978065491, 0, -1.8233000040054321, -0.63919997215271, 1.5753999948501587, 0.9307000041007996, -0.6317999958992004, -1.5860999822616577, 0.91839998960495 ]

[ 1, 3, 1, 1, 5, 1, 1, 4, 1 ]

-962.32

null

PW91D

kJ/mol

null

-882.987176

kJ/mol

MOPAC_1535/PM7_reference

BiF6(-)

1,535

-1

1

F[Bi-](F)F.[F].[F].[F]

3.1.0

F[Bi](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[Bi](F)F

20240905

[ "CHARGE=-1", "PM7" ]

BiF6(-) H=-224.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 83, 9, 9, 9, 9, 9, 9 ]

[ "Bi", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.5118000507354736, 0, 0, -0.0003000000142492354, 0, -1.5116000175476074, 0.00009999999747378752, -1.5123000144958496, -0.00039999998989515007, 0, 1.5110000371932983, -0.0008999999845400453, 0, 0.0010000000474974513, 1.5118000507354736, -1.5116000175476074, 0.0008999999845400453, -0.00019999999494757503 ]

[ 1, 3, 1, 1, 5, 1, 1, 7, 1 ]

-940.9816

null

PW91D

kJ/mol

null

-1,009.854424

kJ/mol

MOPAC_1536/PM7_reference

BiH2-NH2

1,536

0

1

N[BiH2]

3.1.0

N[BiH2]

2024.03.5

N[BiH2]

20240905

[ "PM7" ]

BiH2-NH2 H=48.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 7, 83, 1, 1, 1, 1 ]

[ "N", "Bi", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.261699914932251, 0, 0, -0.5753999948501587, 0, -0.7961999773979187, 2.372499942779541, -1.0535000562667847, -0.617900013923645, -0.5558000206947327, -0.029200000688433647, 0.8098000288009644, 2.373699903488159, 1.138800024986267, -0.4422000050544739 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 2, 4, 1, 2, 6, 1 ]

201.2504

null

PW91D

kJ/mol

null

201.827792

kJ/mol

MOPAC_1537/PM7_reference

Biphenyl

1,537

0

1

c1ccc(cc1)c1ccccc1

3.1.0

c1ccc(-c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)C2=CC=CC=C2

20240905

[ "PM7" ]

Biphenyl H=43.53,0.6 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3971999883651733, 0, 0, -0.698199987411499, 0, -1.2103999853134155, 2.0915000438690186, 0.0027000000700354576, -1.207200050354004, 0.0005000000237487257, -0.0013000000035390258, -2.41510009765625, 1.3946000337600708, 0.0010000000474974513, -2.414400100708008, -0.7343000173568726, -0.0006000000284984708, 1.2711999416351318, -0.5430999994277954, -1.037500023841858, 2.1881000995635986, -1.2426999807357788, -1.037500023841858, 3.3922998905181885, -2.1308000087738037, -0.003700000001117587, 3.68530011177063, -2.320199966430664, 1.031999945640564, 2.7716000080108643, -1.625599980354309, 1.0347000360488892, 1.5644999742507935, 1.9386999607086182, 0.0038999998942017555, 0.9442999958992004, -1.7867000102996826, -0.004999999888241291, -1.2075999975204468, 3.1796998977661133, 0.006200000178068876, -1.2067999839782715, -0.5437999963760376, -0.00430000014603138, -3.357300043106079, 1.9383000135421753, 0.0019000000320374966, -3.356300115585327, 0.14810000360012054, -1.8456000089645386, 1.9555000066757202, -1.0954999923706055, -1.8468999862670898, 4.104599952697754, -2.6756999492645264, -0.004999999888241291, 4.626399993896484, -3.01200008392334, 1.8401000499725342, 3.0009000301361084, -1.7696000337600708, 1.8437999486923218, 0.8507000207901001 ]

[ 1, 3, 2, 1, 2, 1, 1, 7, 1, 2, 4, 2, 2, 13, 1, 3, 5, 1, 3, 14, 1, 4, 6, 1, 4, 15, 1, 5, 16, 1, 5, 6, 2, 6, 17, 1, 7, 12, 2, 7, 8, 1, 8, 18, 1, 8, 9, 2, 9, 10, 1, 9, 19, 1, 10, 11, 2, 10, 20, 1, 11, 12, 1, 11, 21, 1, 12, 22, 1 ]

182.12952

2.5104

C&P1970

kJ/mol

null

190.81132

kJ/mol

MOPAC_1538/PM7_reference

Biphenylamine

1,538

0

1

c1ccc(cc1)Nc1ccccc1

3.1.0

c1ccc(Nc2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)NC2=CC=CC=C2

20240905

[ "PM7" ]

Biphenylamine H=48.2 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 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.030799999833106995, 0.039500001817941666, -0.10599999874830246, 1.3532999753952026, -0.07989999651908875, -0.12439999729394913, 2.163300037384033, 1.0282000303268433, 0.12020000070333481, 1.5808000564575195, 2.268699884414673, 0.3749000132083893, 0.1979999989271164, 2.4123001098632812, 0.3928999900817871, -0.6157000064849854, 1.2913999557495117, 0.16439999639987946, -2.7871999740600586, 2.2820000648498535, 0.8759999871253967, -2.31820011138916, 2.885699987411499, 2.053499937057495, -3.150899887084961, 3.745800018310547, 2.7611000537872314, -4.44789981842041, 4.003300189971924, 2.3213000297546387, -4.917399883270264, 3.390500068664551, 1.159999966621399, -4.10129976272583, 2.5334999561309814, 0.43320000171661377, -2.0157999992370605, 1.3839000463485718, 0.12610000371932983, -0.6539000272750854, -0.8303999900817871, -0.2892000079154968, 1.808500051498413, -1.0484999418258667, -0.32910001277923584, 3.2441999912261963, 0.925000011920929, 0.10729999840259552, 2.214099884033203, 3.1373000144958496, 0.5540000200271606, -0.24770000576972961, 3.3910999298095703, 0.557200014591217, -1.3216999769210815, 2.664799928665161, 2.428100109100342, -2.785900115966797, 4.215700149536133, 3.674099922180176, -5.0920000076293945, 4.6732001304626465, 2.8822999000549316, -5.9334001541137695, 3.5845000743865967, 0.8176000118255615, -4.471199989318848, 2.0683999061584473, -0.4756999909877777, -2.5106000900268555, 0.698199987411499, -0.4293000102043152 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 17, 1, 5, 6, 2, 5, 18, 1, 6, 13, 1, 7, 13, 1, 7, 12, 2, 7, 8, 1, 8, 19, 1, 8, 9, 2, 9, 10, 1, 9, 20, 1, 10, 11, 2, 10, 21, 1, 11, 12, 1, 11, 22, 1, 12, 23, 1, 13, 24, 1 ]

201.6688

null

NIST

kJ/mol

null

210.526328

kJ/mol

MOPAC_1539/PM7_reference

Biphenylene

1,539

0

1

c1ccc2-c3c(-c2c1)cccc3

3.1.0

c1ccc2c(c1)-c1ccccc1-2

2024.03.5

C1=CC=C2C3=C(C=CC=C3)C2=C1

20240905

[ "PM7" ]

Biphenylene H=100.48 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, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.426900029182434, 0, 0, 2.1610000133514404, 0, 1.1660000085830688, 1.5436999797821045, -0.00019999999494757503, 2.4526000022888184, 0.1891999989748001, -0.0003000000142492354, 2.4560000896453857, -0.588699996471405, -0.00009999999747378752, 1.2197999954223633, -1.844099998474121, -0.0003000000142492354, 2.0095999240875244, -3.1986000537872314, -0.00039999998989515007, 2.012200117111206, -3.815700054168701, -0.0007999999797903001, 3.2990000247955322, -3.08240008354187, -0.0010000000474974513, 4.4654998779296875, -1.655400037765503, -0.000699999975040555, 4.46560001373291, -1.0658999681472778, -0.0005000000237487257, 3.2462000846862793, -0.5501999855041504, 0.00009999999747378752, -0.9341999888420105, 1.9342000484466553, 0.00009999999747378752, -0.963699996471405, 3.249300003051758, 0.00009999999747378752, 1.1247999668121338, 2.1480000019073486, -0.00019999999494757503, 3.3529000282287598, -3.8036000728607178, -0.00039999998989515007, 1.1124999523162842, -4.904099941253662, -0.0008999999845400453, 3.3394999504089355, -3.590399980545044, -0.00139999995008111, 5.428699970245361, -1.1053999662399292, -0.0008999999845400453, 5.400100231170654 ]

[ 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, 12, 1, 6, 7, 1, 7, 8, 2, 7, 12, 1, 8, 17, 1, 8, 9, 1, 9, 18, 1, 9, 10, 2, 10, 11, 1, 10, 19, 1, 11, 12, 2, 11, 20, 1 ]

420.40832

null

NIST

kJ/mol

null

444.629496

kJ/mol

MOPAC_1540/PM7_reference

Bis(2,2,2-trinitroethyl)-amine

1,540

0

1

O=N(=O)C(N(=O)=O)(N(=O)=O)CNCC(N(=O)=O)(N(=O)=O)N(=O)=O

3.1.0

O=[N+2](=O)C(CNCC([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O

2024.03.5

C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

Bis(2,2,2-trinitroethyl)-amine H=11.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 7, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1 ]

[ "C", "C", "N", "C", "C", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5455000400543213, 0, 0, 2.0095999240875244, 0, 1.3982000350952148, 3.452399969100952, 0.20469999313354492, 1.5398999452590942, 3.6350998878479004, 1.4342999458312988, 2.4776999950408936, -0.5843999981880188, -1.339400053024292, 0.46129998564720154, -0.5047000050544739, 0.2425999939441681, -1.4321999549865723, -0.5317000150680542, 1.1198999881744385, 0.9128999710083008, 5.122099876403809, 1.7834999561309814, 2.5741000175476074, 3.139899969100952, 1.135699987411499, 3.8993000984191895, 2.883500099182129, 2.638000011444092, 1.8986999988555908, -1.7533999681472778, -1.5226000547409058, 0.23170000314712524, 0.1851000040769577, -2.10260009765625, 1.00409996509552, 0.2079000025987625, -0.2053000032901764, -2.3046000003814697, -1.544800043106079, 0.8335000276565552, -1.5571000576019287, -0.4018999934196472, 2.235599994659424, 0.476500004529953, -0.9998000264167786, 0.7705000042915344, 1.9665000438690186, 5.869800090789795, 0.8300999999046326, 2.631200075149536, 5.421800136566162, 2.9509999752044678, 2.578200101852417, 2.687000036239624, 0.02979999966919422, 4.083600044250488, 3.272900104522705, 2.0211000442504883, 4.707300186157227, 2.119499921798706, 3.224900007247925, 2.616300106048584, 3.1389000415802, 2.8645999431610107, 0.7347999811172485, 1.917099952697754, 0.928600013256073, -0.511900007724762, 1.9191999435424805, -0.8680999875068665, -0.5971999764442444, 1.683899998664856, -0.8303999900817871, 1.9074000120162964, 3.9693000316619873, 0.40700000524520874, 0.5709999799728394, 3.9700000286102295, -0.6782000064849854, 1.993899941444397 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 25, 1, 2, 24, 1, 2, 3, 1, 3, 4, 1, 3, 26, 1, 4, 27, 1, 4, 28, 1, 4, 5, 1, 5, 11, 1, 5, 9, 1, 5, 10, 1, 6, 12, 2, 6, 13, 2, 7, 14, 2, 7, 15, 2, 8, 16, 2, 8, 17, 2, 9, 19, 2, 9, 18, 2, 10, 20, 2, 10, 21, 2, 11, 23, 2, 11, 22, 2 ]

47.2792

null

NIST

kJ/mol

null

100.913896

kJ/mol

MOPAC_1541/PM7_reference

Bis(fluoroxy)perfluoromethane

1,541

0

1

FOC(OF)(F)F

3.1.0

FOC(F)(F)OF

2024.03.5

C(OF)(OF)(F)F

20240905

[ "PM7" ]

Bis(fluoroxy)perfluoromethane H=-134.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 6, 9, 9, 8, 9, 8, 9 ]

[ "C", "F", "F", "O", "F", "O", "F" ]

[ 0.003700000001117587, -0.0024999999441206455, -0.0038999998942017555, 1.330199956893921, -0.02969999983906746, -0.0754999965429306, -0.34869998693466187, 1.2766000032424927, 0.06859999895095825, -0.3481999933719635, -0.6924999952316284, 1.1628999710083008, -1.7694000005722046, -0.8571000099182129, 1.0787999629974365, -0.5782999992370605, -0.5116999745368958, -1.1714999675750732, -0.3813999891281128, -1.9289000034332275, -1.0943000316619873 ]

[ 1, 6, 1, 1, 2, 1, 1, 3, 1, 1, 4, 1, 4, 5, 1, 6, 7, 1 ]

-564.4216

null

NIST

kJ/mol

null

-574.559432

kJ/mol

MOPAC_1542/PM7_reference

Bis(trimethylgermanium) oxide

1,542

0

1

C[Ge](O[Ge](C)(C)C)(C)C

3.1.0

C[Ge](C)(C)O[Ge](C)(C)C

2024.03.5

C[Ge](C)(C)O[Ge](C)(C)C

20240905

[ "PM7" ]

Bis(trimethylgermanium) oxide H=-127.0 HR=BLPP1972

[ 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, 32, 32, 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", "Ge", "Ge", "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, 1.9503999948501587, 0, 0, 2.8085999488830566, 0, 3.1930999755859375, 4.657400131225586, 0.6197999715805054, 3.223599910736084, 2.737299919128418, 1.6298999786376953, -0.7275999784469604, 2.7279000282287598, -1.6301000118255615, -0.7383999824523926, 2.6034998893737793, -1.8489999771118164, 3.780900001525879, 1.5575000047683716, 1.2280999422073364, 4.048900127410889, 2.3826000690460205, -0.007699999958276749, 1.5961999893188477, -0.3643999993801117, -0.186599999666214, -1.0047999620437622, -0.33959999680519104, 0.9656000137329102, 0.36649999022483826, -0.32249999046325684, -0.7840999960899353, 0.6833000183105469, 2.200200080871582, 2.4800000190734863, -0.3140999972820282, 2.67330002784729, 1.6160000562667847, -1.8104000091552734, 3.7750000953674316, 1.6593999862670898, -0.3986999988555908, 2.5752999782562256, -1.6552000045776367, -1.812000036239624, 2.248300075531006, -2.4781999588012695, -0.2549000084400177, 3.788800001144409, -1.6232999563217163, -0.49480000138282776, 5.0894999504089355, 0.4316999912261963, 4.200900077819824, 4.665500164031982, 1.681399941444397, 2.9895999431610107, 5.191999912261963, 0.07079999893903732, 2.4495999813079834, 2.8773999214172363, -1.9328999519348145, 4.827199935913086, 3.2471001148223877, -2.466399908065796, 3.1575000286102295, 1.5645999908447266, -2.131999969482422, 3.6245999336242676, 1.7519999742507935, 2.227099895477295, 3.665800094604492, 1.686400055885315, 1.1900999546051025, 5.125400066375732, 0.5533000230789185, 0.9180999994277954, 3.764899969100952 ]

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 6, 1, 2, 5, 1, 2, 9, 1, 3, 9, 1, 3, 4, 1, 3, 7, 1, 3, 8, 1, 4, 21, 1, 4, 20, 1, 4, 19, 1, 5, 14, 1, 5, 15, 1, 5, 13, 1, 6, 16, 1, 6, 18, 1, 6, 17, 1, 7, 23, 1, 7, 24, 1, 7, 22, 1, 8, 25, 1, 8, 27, 1, 8, 26, 1 ]

-531.368

null

BLPP1972

kJ/mol

null

-432.746936

kJ/mol

MOPAC_1543/PM7_reference

Bis-(n-perfluoropropyl ether)

1,543

0

1

FC(C(C(F)(F)F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F

3.1.0

FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F

2024.03.5

C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F

20240905

[ "PM7" ]

Bis-(n-perfluoropropyl ether) H=-769.3 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, 8, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "C", "C", "C", "O", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.5658999681472778, 0, 0, 2.191200017929077, 0, 1.4371000528335571, 3.558300018310547, 0.026000000536441803, 1.208799958229065, 4.445700168609619, 0.03200000151991844, 2.274399995803833, 5.856100082397461, 0.0640999972820282, 1.5917999744415283, 7.043799877166748, 0.040800001472234726, 2.612499952316284, -0.5, -1.0542999505996704, 0.6298999786376953, -0.4999000132083893, 1.0715999603271484, 0.5999000072479248, -0.5026999711990356, -0.017500000074505806, -1.2257000207901, 2.0204999446868896, -1.054800033569336, -0.6736999750137329, 2.0190999507904053, 1.0563000440597534, -0.6725000143051147, 1.8451999425888062, -1.066100001335144, 2.1473000049591064, 1.8086999654769897, 1.0440000295639038, 2.161400079727173, 4.2733001708984375, -1.034000039100647, 3.0453999042510986, 4.235599994659424, 1.0764000415802002, 3.065200090408325, 5.958899974822998, -0.9642999768257141, 0.7522000074386597, 5.941699981689453, 1.1455999612808228, 0.8195000290870667, 7.041200160980225, -1.0561000108718872, 3.3573999404907227, 7.002600193023682, 1.0674999952316284, 3.450500011444092, 8.223799705505371, 0.08839999884366989, 2.011899948120117 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 14, 1, 4, 5, 1, 5, 6, 1, 5, 15, 1, 5, 16, 1, 6, 17, 1, 6, 18, 1, 6, 7, 1, 7, 21, 1, 7, 19, 1, 7, 20, 1 ]

-3,218.7512

null

NIST

kJ/mol

null

-3,188.362808

kJ/mol

MOPAC_1544/PM7_reference

Bis-diethylamine sulfoxide

1,544

0

1

CCN(S(=O)N(CC)CC)CC

3.1.0

CCN(CC)[S+2](=O)N(CC)CC

2024.03.5

CCN(CC)S(=O)N(CC)CC

20240905

[ "PM7" ]

Bis-diethylamine sulfoxide H=-66.2 HR=CP1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 7, 16, 8, 7, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "N", "S", "O", "N", "C", "C", "H", "H", "H", "H", "C", "C", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.3361000120639801, 0.47909998893737793, 0.36980000138282776, 1.104699969291687, -0.0005000000237487257, 0.1347000002861023, 2.125499963760376, 1.0497000217437744, 0.027300000190734863, 1.8950999975204468, 2.164099931716919, -1.3233000040054321, 1.510200023651123, 3.4807000160217285, -0.7800999879837036, 3.512200117111206, 2.4274001121520996, -1.9593000411987305, 4.377699851989746, 1.2761000394821167, -2.2202000617980957, 5.225399971008301, 0.7710999846458435, -1.0441999435424805, 5.056300163269043, 1.5540000200271606, -3.0641000270843506, 3.7495999336242676, 0.4374000132083893, -2.602299928665161, 1.398300051689148, -0.6926000118255615, 0.9589999914169312, 1.142199993133545, -0.6137999892234802, -0.7968999743461609, 2.6796000003814697, 1.5151000022888184, 1.3034000396728516, 1.7851999998092651, 2.4453001022338867, 2.1328001022338867, 3.6435000896453857, 2.0348000526428223, 1.0851999521255493, 2.9509999752044678, 0.6227999925613403, 1.9156999588012695, 4.184199810028076, 3.7125000953674316, -1.7410999536514282, 4.585100173950195, 4.0447001457214355, -0.2971000075340271, 3.4935998916625977, 4.513299942016602, -2.110599994659424, 5.087200164794922, 3.750999927520752, -2.393199920654297, -0.7670000195503235, 0.9544000029563904, -0.5170000195503235, -0.38839998841285706, 1.2122000455856323, 1.1837999820709229, -0.9858999848365784, -0.3589000105857849, 0.6395000219345093, 4.594900131225586, 0.3986999988555908, -0.22769999504089355, 5.867499828338623, 1.5597000122070312, -0.6402000188827515, 5.870299816131592, -0.05510000139474869, -1.3586000204086304, 0.8999000191688538, 1.9285999536514282, 2.512500047683716, 1.4357000589370728, 3.304500102996826, 1.5384999513626099, 2.3340001106262207, 2.847100019454956, 2.990499973297119, 5.213699817657471, 3.27020001411438, 0.14820000529289246, 3.6953001022338867, 4.173999786376953, 0.3366999924182892, 5.138700008392334, 4.989200115203857, -0.260699987411499 ]

[ 1, 21, 1, 1, 2, 1, 1, 23, 1, 1, 22, 1, 2, 12, 1, 2, 3, 1, 2, 11, 1, 3, 4, 1, 3, 13, 1, 4, 6, 1, 4, 5, 2, 6, 7, 1, 6, 17, 1, 7, 9, 1, 7, 10, 1, 7, 8, 1, 8, 26, 1, 8, 25, 1, 8, 24, 1, 13, 15, 1, 13, 16, 1, 13, 14, 1, 14, 28, 1, 14, 27, 1, 14, 29, 1, 17, 20, 1, 17, 19, 1, 17, 18, 1, 18, 32, 1, 18, 30, 1, 18, 31, 1 ]

-276.9808

null

CP1962

kJ/mol

null

-251.839144

kJ/mol

MOPAC_1545/PM7_reference

Bis-diethylamino disulfide

1,545

0

1

CCN(SSN(CC)CC)CC

3.1.0

CCN(CC)SSN(CC)CC

2024.03.5

CCN(CC)SSN(CC)CC

20240905

[ "PM7" ]

Bis-diethylamino disulfide H=-16.8 HR=CP1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 7, 16, 16, 7, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "N", "S", "S", "N", "C", "C", "H", "H", "H", "H", "C", "C", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.051600001752376556, 0.10209999978542328, 0.08669999986886978, 1.4365999698638916, -0.2443999946117401, -0.05009999871253967, 2.33870005607605, 0.8931000232696533, -0.26510000228881836, 2.5223000049591064, 1.461899995803833, -1.8937000036239624, 1.0026999711990356, 2.1675000190734863, -2.8701000213623047, 0.6103000044822693, 3.842900037765503, -2.8849000930786133, 1.541100025177002, 4.785699844360352, -3.5065999031066895, 2.8815999031066895, 5.000899791717529, -2.790299892425537, 1.0182000398635864, 5.766300201416016, -3.61080002784729, 1.7346999645233154, 4.430699825286865, -4.549900054931641, 1.7848000526428223, -0.7660999894142151, 0.8751000165939331, 1.5789999961853027, -0.9807999730110168, -0.8763999938964844, 2.313499927520752, 1.8880000114440918, 0.8181999921798706, 3.5780999660491943, 2.753999948501587, 0.8033999800682068, 2.2655999660491943, 1.3345999717712402, 1.7877999544143677, 1.4040000438690186, 2.5306999683380127, 0.7860999703407288, -0.26570001244544983, 4.370699882507324, -1.8387999534606934, 0.4171000123023987, 4.877500057220459, -0.5620999932289124, -1.0176000595092773, 3.5899999141693115, -1.5721999406814575, -0.8528000116348267, 5.207099914550781, -2.295099973678589, -0.4731999933719635, 0.47749999165534973, -0.8525000214576721, -0.227400004863739, 0.8621000051498413, 0.8532999753952026, -0.6305000185966492, -0.7856000065803528, 0.3637999892234802, 3.5631000995635986, 4.153900146484375, -2.93149995803833, 2.756700038909912, 5.142399787902832, -1.7130000591278076, 3.3889999389648438, 5.888500213623047, -3.1835999488830566, 3.5404999256134033, 3.532599925994873, 0.0340999998152256, 4.470799922943115, 2.142899990081787, 0.604200005531311, 3.724900007247925, 3.2469000816345215, 1.7702000141143799, 0.9685999751091003, 5.80709981918335, -0.7404999732971191, 1.1258000135421753, 4.146100044250488, -0.15860000252723694, -0.3253999948501587, 5.081299781799316, 0.21789999306201935 ]

[ 1, 21, 1, 1, 2, 1, 1, 23, 1, 1, 22, 1, 2, 12, 1, 2, 3, 1, 2, 11, 1, 3, 4, 1, 3, 13, 1, 4, 5, 1, 5, 6, 1, 6, 7, 1, 6, 17, 1, 7, 10, 1, 7, 9, 1, 7, 8, 1, 8, 26, 1, 8, 24, 1, 8, 25, 1, 13, 16, 1, 13, 14, 1, 13, 15, 1, 14, 27, 1, 14, 28, 1, 14, 29, 1, 17, 20, 1, 17, 19, 1, 17, 18, 1, 18, 30, 1, 18, 31, 1, 18, 32, 1 ]

-70.2912

null

CP1962

kJ/mol

null

-93.035424

kJ/mol

MOPAC_1546/PM7_reference

Bismuth chloride

1,546

0

3

Cl[Bi]

3.1.0

Cl[BiH2]

2024.03.5

Cl[Bi]

20240905

[ "GEO-OK", "TRIPLET", "C.I.=4", "FIELD=(0.01,0.02,0.03)", "PM7" ]

Bismuth chloride H=6. HR=BKK1977

[ 1, 2 ]

[ 83, 17 ]

[ "Bi", "Cl" ]

[ 0, 0, 0, 2.2702999114990234, 0, 0 ]

[ 1, 2, 1 ]

25.104

null

BKK1977

kJ/mol

null

109.750504

kJ/mol

MOPAC_1547/PM7_reference

Bismuth difluoride

1,547

0

2

F[Bi]F

3.1.0

F[BiH]F

2024.03.5

F[Bi]F

20240905

[ "FIELD=(0.01,0.02,0.03)", "PM7" ]

Bismuth difluoride H=-47.2 HR=PW91D

[ 1, 2, 3 ]

[ 83, 9, 9 ]

[ "Bi", "F", "F" ]

[ 0, 0, 0, 1.725600004196167, 0, 0, -1.716599941253662, 0, -0.16660000383853912 ]

[ 1, 3, 1, 1, 2, 1 ]

-197.4848

null

PW91D

kJ/mol

null

-223.672456

kJ/mol

MOPAC_1548/PM7_reference

Bismuth fluoride

1,548

0

1

F[Bi]

3.1.0

F[BiH2]

2024.03.5

F[Bi]

20240905

[ "GEO-OK", "PM7" ]

Bismuth fluoride H=-7.02 HR=BKK1977

[ 1, 2 ]

[ 83, 9 ]

[ "Bi", "F" ]

[ 0, 0, 0, 1.8854999542236328, 0, 0 ]

[ 1, 2, 1 ]

-29.37168

null

BKK1977

kJ/mol

null

-33.455264

kJ/mol

MOPAC_1549/PM7_reference

Bismuth selenide

1,549

0

2

[Se]=[Bi]

3.1.0

[Se]=[BiH]

2024.03.5

[Se]=[Bi]

20240905

[ "GEO-OK", "FIELD=(0.1,0.2,0.3)", "PM7" ]

Bismuth selenide H=42 HR=WEPS1982

[ 1, 2 ]

[ 83, 34 ]

[ "Bi", "Se" ]

[ 0, 0, 0, 2.321899890899658, 0, 0 ]

[ 1, 2, 2 ]

175.728

null

WEPS1982

kJ/mol

null

196.18776

kJ/mol

MOPAC_1550/PM7_reference

Bismuth tribromide

1,550

0

1

Br[Bi](Br)Br

3.1.0

Br[Bi](Br)Br

2024.03.5

Br[Bi](Br)Br

20240905

[ "PM7" ]

Bismuth tribromide H=-23.5 HR=PW91D D=3.6 DR=PW91D

[ 1, 2, 3, 4 ]

[ 83, 35, 35, 35 ]

[ "Bi", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.6298999786376953, 0, 0, -0.2078000009059906, 0, -2.6224000453948975, -0.20759999752044678, -2.6157000064849854, 0.18729999661445618 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-98.324

null

PW91D

kJ/mol

null

3.6

PW91D

D

-88.63804

kJ/mol

MOPAC_1551/PM7_reference

Bismuth trichloride

1,551

0

1

Cl[Bi](Cl)Cl

3.1.0

Cl[Bi](Cl)Cl

2024.03.5

Cl[Bi](Cl)Cl

20240905

[ "PM7" ]

Bismuth trichloride H=-40.4 HR=PW91D D=4.6 DR=PW91D S=85.78 CP=19.05

[ 1, 2, 3, 4 ]

[ 83, 17, 17, 17 ]

[ "Bi", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.354099988937378, 0, 0, -0.2734000086784363, 0, -2.3371999263763428, -0.2736000120639801, -2.314199924468994, 0.3280999958515167 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-169.0336

null

PW91D

kJ/mol

null

358.90352

J/mol/K

79.7052

J/mol/K

4.6

PW91D

D

-209.308784

kJ/mol

MOPAC_1552/PM7_reference

Bismuth trifluoride

1,552

0

1

F[Bi](F)F

3.1.0

F[Bi](F)F

2024.03.5

F[Bi](F)F

20240905

[ "PM7" ]

Bismuth trifluoride I=12 IR=LLNBS82 H=-89.5 HR=PW91D D=5.8 DR=PW91D

[ 1, 2, 3, 4 ]

[ 83, 9, 9, 9 ]

[ "Bi", "F", "F", "F" ]

[ 0, 0, 0, 1.6921000480651855, 0, 0, -0.9672999978065491, 0, -1.4322999715805054, -1.0023000240325928, -0.2800999879837036, 1.3710999488830566 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-374.468

null

PW91D

kJ/mol

12

null

LLNBS82

eV

null

5.8

PW91D

D

-349.497888

kJ/mol

MOPAC_1553/PM7_reference

Bismuth trihydride

1,553

0

1

[BiH3]

3.1.0

[BiH3]

2024.03.5

[BiH3]

20240905

[ "PM7" ]

Bismuth trihydride H=25.6 HR=PW91D D=0.4 DR=PW91D

[ 1, 2, 3, 4 ]

[ 83, 1, 1, 1 ]

[ "Bi", "H", "H", "H" ]

[ 0, 0, 0, 1.6159000396728516, 0, 0, -0.15399999916553497, 0, -1.6067999601364136, -0.15410000085830688, -1.597499966621399, 0.17229999601840973 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

107.1104

null

PW91D

kJ/mol

null

0.4

PW91D

D

118.398832

kJ/mol

MOPAC_1554/PM7_reference

Bismuth triiodide

1,554

0

1

I[Bi](I)I

3.1.0

I[Bi](I)I

2024.03.5

I[Bi](I)I

20240905

[ "PM7" ]

Bismuth triiodide H=2.5 HR=PW91D D=2.5 DR=PW91D

[ 1, 2, 3, 4 ]

[ 83, 53, 53, 53 ]

[ "Bi", "I", "I", "I" ]

[ 0, 0, 0, 2.860300064086914, 0, 0, -0.22030000388622284, 0, -2.851799964904785, -0.22010000050067902, -2.8401999473571777, 0.257099986076355 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

10.46

null

PW91D

kJ/mol

null

2.5

PW91D

D

-27.501432

kJ/mol

MOPAC_1555/PM7_reference

Bismuth, atom

1,555

0

2

[Bi]

3.1.0

[BiH3]

2024.03.5

[Bi]

20240905

[ "SCFCRT=1.D-3", "OPEN(3,3)", "PM7" ]

Bismuth, atom H=50.10 HR=CRC

[ 1 ]

[ 83 ]

[ "Bi" ]

[ 0, 0, 0 ]

[]

209.6184

null

CRC

kJ/mol

null

209.6184

kJ/mol

MOPAC_1556/PM7_reference

Bismuth, cation

1,556

1

[Bi+]

3.1.0

[BiH3]

2024.03.5

[Bi]

20240905

[ "OPEN(2,3)", "MECI", "CHARGE=1", "PM7" ]

Bismuth, cation H=218.1 HR=MOORE

[ 1 ]

[ 83 ]

[ "Bi" ]

[ 0, 0, 0 ]

[]

912.5304

null

MOORE

kJ/mol

null

993.99288

kJ/mol

MOPAC_1557/PM7_reference

Bismuth, dication

1,557

2

[Bi+2]

3.1.0

[BiH3]

2024.03.5

[Bi]

20240905

[ "CHARGE=2", "PM7" ]

Bismuth, dication H=606.1 HR=WEPS1982

[ 1 ]

[ 83 ]

[ "Bi" ]

[ 0, 0, 0 ]

[]

2,535.9224

null

WEPS1982

kJ/mol

null

2,561.50756

kJ/mol

MOPAC_1558/PM7_reference

Bismuth, dimer

1,558

0

1

[Bi][Bi]

3.1.0

[BiH2][BiH2]

2024.03.5

[Bi][Bi]

20240905

[ "GEO-OK", "FIELD=(0.1,0.2,0.3)", "PM7" ]

Bismuth, dimer H=52.5 HR=WEPS1982 I=7.3 IR=LLNBS82

[ 1, 2 ]

[ 83, 83 ]

[ "Bi", "Bi" ]

[ 0, 0, 0, 3.2342000007629395, 0, 0 ]

[ 1, 2, 1 ]

219.66

null

WEPS1982

kJ/mol

7.3

null

LLNBS82

eV

null

282.788192

kJ/mol

MOPAC_1559/PM7_reference

BO2.

1,559

0

2

[O][B][O]

3.1.0

[O-][BH2-][O-]

2024.03.5

[B]([O])[O]

20240905

[ "SYMMETRY", "UHF", "PM7" ]

BO2. H=-71.7 HR=HLKS1979

[ 1, 2, 3 ]

[ 8, 5, 8 ]

[ "O", "B", "O" ]

[ 0, 0, 0, 1.260599970817566, 0, 0, 2.521199941635132, 0, 0.0010999999940395355 ]

[ 1, 2, 1, 2, 3, 1 ]

-299.9928

null

HLKS1979

kJ/mol

null

-298.917512

kJ/mol

MOPAC_1560/PM7_reference

BOCl

1,560

0

1

[O][B]Cl

3.1.0

[O-][BH2-]Cl

2024.03.5

[B]([O])Cl

20240905

[ "PM7" ]

BOCl H=-75 HR=HLKS1979

[ 1, 2, 3 ]

[ 8, 5, 17 ]

[ "O", "B", "Cl" ]

[ 0, 0, 0, 1.1819000244140625, 0, 0, 2.849100112915039, 0, 0 ]

[ 1, 2, 1, 2, 3, 1 ]

-313.8

null

HLKS1979

kJ/mol

null

-387.685256

kJ/mol

MOPAC_1561/PM7_reference

Borane(1)

1,561

0

1

[BH]

3.1.0

[BH5-2]

2024.03.5

[BH]

20240905

[ "PM7" ]

Borane(1) H=107.4 HR=HLKS1979 D=1.27 DR=TD1969

[ 1, 2 ]

[ 5, 1 ]

[ "B", "H" ]

[ 0, 0, 0, 1.2003999948501587, 0, 0 ]

[ 1, 2, 1 ]

449.3616

null

HLKS1979

kJ/mol

null

1.27

TD1969

D

429.081752

kJ/mol

MOPAC_1562/PM7_reference

Borane(2)

1,562

0

2

[BH2]

3.1.0

[BH4-]

2024.03.5

[BH2]

20240905

[ "PM7" ]

Borane(2) H=81.3 HR=PW91D

[ 1, 2, 3 ]

[ 1, 5, 1 ]

[ "H", "B", "H" ]

[ 0, 0, 0, 1.1407999992370605, 0, 0, 2.2815001010894775, 0, 0.008200000040233135 ]

[ 1, 2, 1, 2, 3, 1 ]

340.1592

null

PW91D

kJ/mol

null

315.565648

kJ/mol

MOPAC_1563/PM7_reference

Borane

1,563

0

1

B

3.1.0

B

2024.03.5

B

20240905

[ "SYMMETRY", "PM7" ]

Borane H=23.9 HR=HLKS1979

[ 1, 2, 3, 4 ]

[ 5, 1, 1, 1 ]

[ "B", "H", "H", "H" ]

[ 0, 0, 0, 0, -1.1683000326156616, 0, 0, 0.5841000080108643, -1.0117000341415405, 0, 0.5841000080108643, 1.0117000341415405 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

99.9976

null

HLKS1979

kJ/mol

null

98.495544

kJ/mol

MOPAC_1564/PM7_reference

Borazole

1,564

0

1

[nH]1[bH][nH][bH][nH][bH]1

3.1.0

B1NBNBN1

2024.03.5

B1NBNBN1

20240905

[ "PM7" ]

Borazole H=-122.2 HR=HLKS1979

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 5, 7, 5, 7, 5, 7, 1, 1, 1, 1, 1, 1 ]

[ "B", "N", "B", "N", "B", "N", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4359999895095825, 0, 0, 2.1266000270843506, 0, 1.2581000328063965, 1.4081000089645386, 0.0005000000237487257, 2.501800060272217, -0.02710000053048134, 0.0008999999845400453, 2.471100091934204, -0.7448999881744385, 0.0005000000237487257, 1.2272000312805176, -0.5867000222206116, -0.00039999998989515007, -1.042099952697754, -0.6365000009536743, 0.0015999999595806003, 3.500200033187866, 1.9465999603271484, -0.00009999999747378752, -0.8633000254631042, -1.7477999925613403, 0.0007999999797903001, 1.2166999578475952, 3.3225998878479004, -0.0005000000237487257, 1.2731000185012817, 1.9005000591278076, 0.0006000000284984708, 3.3754000663757324 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 5, 6, 1, 5, 8, 1, 6, 10, 1 ]

-511.2848

null

HLKS1979

kJ/mol

null

-508.916656

kJ/mol

MOPAC_1565/PM7_reference

Boron bromide

1,565

0

1

[B]Br

3.1.0

[BH4-2]Br

2024.03.5

[B]Br

20240905

[ "PM7" ]

Boron bromide H=56.9 HR=HLKS1979

[ 1, 2 ]

[ 5, 35 ]

[ "B", "Br" ]

[ 0, 0, 0, 1.7972999811172485, 0, 0 ]

[ 1, 2, 1 ]

238.0696

null

HLKS1979

kJ/mol

null

266.909912

kJ/mol

MOPAC_1566/PM7_reference

Boron chloride

1,566

0

1

[B]Cl

3.1.0

[BH4-2]Cl

2024.03.5

[B]Cl

20240905

[ "PM7" ]

Boron chloride H=35.7 HR=HLKS1979

[ 1, 2 ]

[ 5, 17 ]

[ "B", "Cl" ]

[ 0, 0, 0, 1.6441999673843384, 0, 0 ]

[ 1, 2, 1 ]

149.3688

null

HLKS1979

kJ/mol

null

222.898416

kJ/mol

MOPAC_1567/PM7_reference

Boron dimer

1,567

0

1

B#B

3.1.0

B#B

2024.03.5

B#B

20240905

[ "OPEN(2,3)", "MECI", "PM7" ]

Boron dimer HR=HLKS1979 H=198.4

[ 1, 2 ]

[ 5, 5 ]

[ "B", "B" ]

[ 0, 0, 0, 1.2450000047683716, 0, 0 ]

[ 1, 2, 3 ]

830.1056

null

HLKS1979

kJ/mol

null

657.674592

kJ/mol

MOPAC_1568/PM7_reference

Boron oxide hydroxide

1,568

0

1

[O][B]O

3.1.0

[O-][BH2-]O

2024.03.5

[B](O)[O]

20240905

[ "PM7" ]

Boron oxide hydroxide H=-134 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 8, 8, 1 ]

[ "B", "O", "O", "H" ]

[ 0, 0, 0, 1.183899998664856, 0, 0, -1.3486000299453735, -0.12120000272989273, 0, -1.954800009727478, 0.6031000018119812, 0.00009999999747378752 ]

[ 1, 2, 1, 1, 3, 1, 3, 4, 1 ]

-560.656

null

NIST

kJ/mol

null

-551.4512

kJ/mol

MOPAC_1569/PM7_reference

Boron oxide

1,569

0

2

[B]=O

3.1.0

[BH2-]=O

2024.03.5

[B]=O

20240905

[ "FIELD=(0.1,0.1,0.1)", "PM7" ]

Boron oxide H=6.0 HR=HLKS1979

[ 1, 2 ]

[ 5, 8 ]

[ "B", "O" ]

[ 0, 0, 0, 1.1771999597549438, 0, 0 ]

[ 1, 2, 2 ]

25.104

null

HLKS1979

kJ/mol

null

-19.961864

kJ/mol

MOPAC_1570/PM7_reference

Boron sulfide

1,570

0

2

B#[S]

3.1.0

B#[S+]

2024.03.5

B#[S]

20240905

[ "GNORM=5", "PM7" ]

Boron sulfide H=58.1 HR=BKK1977

[ 1, 2 ]

[ 5, 16 ]

[ "B", "S" ]

[ 0, 0, 0, 1.569200038909912, 0, 0 ]

[ 1, 2, 3 ]

243.0904

null

BKK1977

kJ/mol

null

317.159752

kJ/mol

MOPAC_1571/PM7_reference

Boron tribromide

1,571

0

1

BrB(Br)Br

3.1.0

BrB(Br)Br

2024.03.5

B(Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Boron tribromide H=-49.1 HR=HLKS1979

[ 1, 2, 3, 4 ]

[ 35, 5, 35, 35 ]

[ "Br", "B", "Br", "Br" ]

[ 0, 0, 0, 1.9045000076293945, 0, 0, 2.856800079345703, 0, 1.649399995803833, 2.856800079345703, 0, -1.649399995803833 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-205.4344

null

HLKS1979

kJ/mol

null

-224.74356

kJ/mol

MOPAC_1572/PM7_reference

Boron trichloride

1,572

0

1

ClB(Cl)Cl

3.1.0

ClB(Cl)Cl

2024.03.5

B(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Boron trichloride H=-96.4 HR=HLKS1979 I=11.62 IR=LLNBS82 S=69.33 CP=14.99

[ 1, 2, 3, 4 ]

[ 17, 5, 17, 17 ]

[ "Cl", "B", "Cl", "Cl" ]

[ 0, 0, 0, 1.7177000045776367, 0, 0, 2.5766000747680664, 0, 1.4875999689102173, 2.5766000747680664, 0, -1.4875999689102173 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-403.3376

null

HLKS1979

kJ/mol

11.62

null

LLNBS82

eV

290.07672

J/mol/K

62.71816

J/mol/K

null

-390.990616

kJ/mol

MOPAC_1573/PM7_reference

Boron trifluoride

1,573

0

1

FB(F)F

3.1.0

FB(F)F

2024.03.5

B(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Boron trifluoride H=-271.6 HR=HLKS1979 I=15.7 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 9, 5, 9, 9 ]

[ "F", "B", "F", "F" ]

[ 0, 0, 0, 1.304800033569336, 0, 0, 1.957200050354004, 0, 1.1299999952316284, 1.957200050354004, 0, -1.1299999952316284 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-1,136.3744

null

HLKS1979

kJ/mol

15.7

null

LLNBS82

eV

null

-1,135.186144

kJ/mol

MOPAC_1574/PM7_reference

Boron triiodide

1,574

0

1

IB(I)I

3.1.0

IB(I)I

2024.03.5

B(I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Boron triiodide H=17 HR=HLKS1979 S=83.46 CP=16.92

[ 1, 2, 3, 4 ]

[ 53, 5, 53, 53 ]

[ "I", "B", "I", "I" ]

[ 0, 0, 0, 2.1117000579833984, 0, 0, 3.16759991645813, 0, 1.8287999629974365, 3.16759991645813, 0, -1.8287999629974365 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

71.128

null

HLKS1979

kJ/mol

null

349.19664

J/mol/K

70.79328

J/mol/K

null

42.065936

kJ/mol

MOPAC_1575/PM7_reference

Boron, cation

1,575

1

[B+]

3.1.0

[BH6-3]

2024.03.5

[B]

20240905

[ "CHARGE=1", "MECI", "C.I.=(4,1)", "PM7" ]

Boron, cation HR=NIST H=229.74

[ 1 ]

[ 5 ]

[ "B" ]

[ 0, 0, 0 ]

[]

961.23216

null

NIST

kJ/mol

null

905.6268

kJ/mol

MOPAC_1576/PM7_reference

Bromide, anion

1,576

-1

1

[Br-]

3.1.0

Br

2024.03.5

[Br]

20240905

[ "CHARGE=-1", "PM7" ]

Bromide, anion H=-52.3 HR=JANAF86

[ 1 ]

[ 35 ]

[ "Br" ]

[ 0, 0, 0 ]

[]

-218.8232

null

JANAF86

kJ/mol

null

-242.215944

kJ/mol

MOPAC_1577/PM7_reference

Bromine chloride, cation

1,577

1

2

Cl[Br+]

3.1.0

ClBr

2024.03.5

ClBr

20240905

[ "CHARGE=1", "PM7" ]

Bromine chloride, cation H=260 HR=WEPS1982

[ 1, 2 ]

[ 35, 17 ]

[ "Br", "Cl" ]

[ 0, 0, 0, 2.073199987411499, 0, 0 ]

[ 1, 2, 1 ]

1,087.84

null

WEPS1982

kJ/mol

null

1,062.25484

kJ/mol

MOPAC_1578/PM7_reference

Bromine chloride

1,578

0

1

ClBr

3.1.0

ClBr

2024.03.5

ClBr

20240905

[ "PM7" ]

Bromine chloride D=0.519 DR=NKK1979 HR=JANAF86 H=3.5 S=57.38 CP=8.37

[ 1, 2 ]

[ 35, 17 ]

[ "Br", "Cl" ]

[ 0, 0, 0, 2.1428000926971436, 0, 0 ]

[ 1, 2, 1 ]

14.644

null

JANAF86

kJ/mol

null

240.07792

J/mol/K

35.02008

J/mol/K

0.519

NKK1979

D

39.145504

kJ/mol

MOPAC_1579/PM7_reference

Bromine fluoride

1,579

0

1

FBr

3.1.0

FBr

2024.03.5

FBr

20240905

[ "FIELD=(0.0,0.01,0.0)", "PM7" ]

Bromine fluoride D=1.422 HR=JANAF86 DR=CRC H=-14 S=54.73 CP=7.89

[ 1, 2 ]

[ 35, 9 ]

[ "Br", "F" ]

[ 0, 0, 0, 1.7589999437332153, 0, 0 ]

[ 1, 2, 1 ]

-58.576

null

JANAF86

kJ/mol

null

228.99032

J/mol/K

33.01176

J/mol/K

1.422

CRC

D

-101.152384

kJ/mol

MOPAC_1580/PM7_reference

Bromine oxide

1,580

0

2

[O]Br

3.1.0

[O-]Br

2024.03.5

[O]Br

20240905

[ "PM7" ]

Bromine oxide H=30.06 D=1.61 HR=NBS1968 DR=BCR1971

[ 1, 2 ]

[ 35, 8 ]

[ "Br", "O" ]

[ 0, 0, 0, 1.8174999952316284, 0, 0 ]

[ 1, 2, 1 ]

125.77104

null

NBS1968

kJ/mol

null

1.61

BCR1971

D

135.7708

kJ/mol

MOPAC_1581/PM7_reference

Bromine pentafluoride

1,581

0

1

FBr.[F].[F].[F].[F]

3.1.0

FBr.[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].FBr

20240905

[ "PM7" ]

Bromine pentafluoride HWT=0.6 H=-102.5 HR=JANAF86 S=76.53 CP=23.80

[ 1, 2, 3, 4, 5, 6 ]

[ 9, 35, 9, 9, 9, 9 ]

[ "F", "Br", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.7747000455856323, 0, 0, 2.6628000736236572, 0, 1.5367000102996826, 1.7745000123977661, -1.7835999727249146, 0.0005000000237487257, 2.6605000495910645, -0.00009999999747378752, -1.5377999544143677, 1.7747999429702759, 1.7835999727249146, -0.00019999999494757503 ]

[ 1, 2, 1 ]

-428.86

null

JANAF86

kJ/mol

null

320.20152

J/mol/K

99.5792

J/mol/K

null

-320.260096

kJ/mol

MOPAC_1582/PM7_reference

Bromine trifluoride

1,582

0

1

FBr.[F].[F]

3.1.0

FBr.[F-].[F-]

2024.03.5

[F].[F].FBr

20240905

[ "PM7" ]

Bromine trifluoride H=-61.1 HR=JANAF86 S=69.91 CP=15.92

[ 1, 2, 3, 4 ]

[ 35, 9, 9, 9 ]

[ "Br", "F", "F", "F" ]

[ 0, 0, 0, 1.794800043106079, 0, 0, -0.8986999988555908, 0, -1.5535999536514282, -0.8966000080108643, 0, 1.5546000003814697 ]

[ 1, 4, 1 ]

-255.6424

null

JANAF86

kJ/mol

null

292.50344

J/mol/K

66.60928

J/mol/K

null

-226.538496

kJ/mol

MOPAC_1583/PM7_reference

Bromine, atom

1,583

0

2

[Br]

3.1.0

Br

2024.03.5

[Br]

20240905

[ "SCFCRT=1.D-3", "PM7" ]

Bromine, atom H=26.74 HR=CRC

[ 1 ]

[ 35 ]

[ "Br" ]

[ 0, 0, 0 ]

[]

111.88016

null

CRC

kJ/mol

null

100.909712

kJ/mol

MOPAC_1584/PM7_reference

Bromine, cation (Br(+))

1,584

1

[Br+]

3.1.0

Br

2024.03.5

[Br]

20240905

[ "OPEN(4,3)", "CHARGE=1", "PM7" ]

Bromine, cation (Br(+)) HR=NIST H=273.18

[ 1 ]

[ 35 ]

[ "Br" ]

[ 0, 0, 0 ]

[]

1,142.98512

null

NIST

kJ/mol

null

1,165.679136

kJ/mol

MOPAC_1585/PM7_reference

Bromine, cation (Br2(+))

1,585

1

2

Br[Br+]

3.1.0

BrBr

2024.03.5

BrBr

20240905

[ "OPEN(1,1)", "CHARGE=1", "PM7" ]

Bromine, cation (Br2(+)) H=253.5 HR=NBS1968

[ 1, 2 ]

[ 35, 35 ]

[ "Br", "Br" ]

[ 0, 0, 0, 2.2492001056671143, 0, 0 ]

[ 1, 2, 1 ]

1,060.644

null

NBS1968

kJ/mol

null

1,039.657056

kJ/mol

MOPAC_1586/PM7_reference

Bromine

1,586

0

1

BrBr

3.1.0

BrBr

2024.03.5

BrBr

20240905

[ "PM7" ]

Bromine H=7.4 I=10.7 IR=LLNBS82 HR=JANAF86 S=58.67 CP=8.60

[ 1, 2 ]

[ 35, 35 ]

[ "Br", "Br" ]

[ 0, 0, 0, 2.3334999084472656, 0, 0 ]

[ 1, 2, 1 ]

30.9616

null

JANAF86

kJ/mol

10.7

null

LLNBS82

eV

245.47528

J/mol/K

35.9824

J/mol/K

null

35.451032

kJ/mol

MOPAC_1587/PM7_reference

Bromoacetylene

1,587

0

1

BrC#C

3.1.0

C#CBr

2024.03.5

C#CBr

20240905

[ "PM7" ]

Bromoacetylene D=0.0 DR=S1978 S=60.63 CP=13.31

[ 1, 2, 3, 4 ]

[ 1, 6, 6, 35 ]

[ "H", "C", "C", "Br" ]

[ 0, 0, 0, 1.0303000211715698, 0, 0, 2.2397000789642334, 0, 0, 4.007900238037109, 0, 0 ]

[ 1, 2, 1, 2, 3, 3, 3, 4, 1 ]

null

253.67592

J/mol/K

55.68904

J/mol/K

0

S1978

D

278.457752

kJ/mol

MOPAC_1588/PM7_reference

Bromobenzene

1,588

0

1

Brc1ccccc1

3.1.0

Brc1ccccc1

2024.03.5

C1=CC=C(C=C1)Br

20240905

[ "PM7" ]

Bromobenzene H=25.2 HR=C&P1970 I=9.25 IR=LLNBS82 D=1.7 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 35, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "Br", "H", "H", "H" ]

[ 0, 0, 0, 1.3895000219345093, 0, 0, 2.129199981689453, 0, 1.1763999462127686, 1.448099970817566, 0, 2.393399953842163, 0.05389999970793724, 0, 2.41729998588562, -0.667900025844574, 0, 1.2244000434875488, -0.5688999891281128, 0, -0.9294000267982483, -0.4726000130176544, 0, 3.3705999851226807, 2.3080999851226807, 0, -1.662600040435791, -1.7568999528884888, 0, 1.2458000183105469, 3.2188000679016113, 0, 1.1629999876022339, 2.009200096130371, 0, 3.326900005340576 ]

[ 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 ]

105.4368

null

C&P1970

kJ/mol

9.25

null

LLNBS82

eV

null

1.7

NLM1967

D

109.562224

kJ/mol

MOPAC_1589/PM7_reference

Bromochloromethane

1,589

0

1

ClCBr

3.1.0

ClCBr

2024.03.5

C(Cl)Br

20240905

[ "PM7" ]

Bromochloromethane H=-4.8 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 35, 6, 17, 1, 1 ]

[ "Br", "C", "Cl", "H", "H" ]

[ 0, 0, 0, 1.9462000131607056, 0, 0, 2.6005001068115234, 0, 1.6324000358581543, 2.289099931716919, 0.9111999869346619, -0.5080999732017517, 2.289299964904785, -0.9110000133514404, -0.508400022983551 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-20.0832

null

NIST

kJ/mol

null

-33.120544

kJ/mol

MOPAC_1590/PM7_reference

Bromodifluoroborane

1,590

0

1

FB(Br)F

3.1.0

FB(F)Br

2024.03.5

B(F)(F)Br

20240905

[ "PM7" ]

Bromodifluoroborane H=-196.0 HR=JANAF

[ 1, 2, 3, 4 ]

[ 5, 9, 35, 9 ]

[ "B", "F", "Br", "F" ]

[ 0, 0, 0, 1.305999994277954, 0, 0, -1.0010000467300415, 0, -1.635599970817566, -0.5974000096321106, 0, 1.1615999937057495 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

-820.064

null

JANAF

kJ/mol

null

-818.210488

kJ/mol

MOPAC_1591/PM7_reference

Bromodifluoromethane

1,591

0

1

FC(Br)F

3.1.0

FC(F)Br

2024.03.5

C(F)(F)Br

20240905

[ "PM7" ]

Bromodifluoromethane H=-101.6 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 6, 35, 9, 9, 1 ]

[ "C", "Br", "F", "F", "H" ]

[ 0, 0, 0, 1.960800051689148, 0, 0, -0.39480000734329224, 0, -1.2725000381469727, -0.39660000801086426, -1.1848000288009644, 0.4625999927520752, -0.40459999442100525, 0.8665000200271606, 0.5916000008583069 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1 ]

-425.0944

null

NIST

kJ/mol

null

-407.642936

kJ/mol

MOPAC_1592/PM7_reference

Bromoethane

1,592

0

1

CCBr

3.1.0

CCBr

2024.03.5

CCBr

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Bromoethane H=-15.2 HR=C&P1970 D=2.03 I=10.28 IR=LLNBS82 DR=NLM1967 S=68.52 CP=15.42

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 1, 1, 1, 1, 1, 35 ]

[ "C", "C", "H", "H", "H", "H", "H", "Br" ]

[ 0, 0, 0, 1.5111000537872314, 0, 0, 1.9294999837875366, 0, 1.016700029373169, 1.9292999505996704, -0.8754000067710876, -0.517300009727478, 1.9033000469207764, 0.8909000158309937, -0.510699987411499, -0.41819998621940613, 0.8654999732971191, 0.5367000102996826, -0.4180999994277954, -0.028300000354647636, -1.0180000066757202, -0.699999988079071, -1.5923000574111938, 0.9153000116348267 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-63.5968

null

C&P1970

kJ/mol

10.28

null

LLNBS82

eV

286.68768

J/mol/K

64.51728

J/mol/K

2.03

NLM1967

D

-58.483952

kJ/mol

MOPAC_1593/PM7_reference

Bromoethylene

1,593

0

1

BrC=C

3.1.0

C=CBr

2024.03.5

C=CBr

20240905

[ "PM7" ]

Bromoethylene H=18.71 HR=C&P1970 D=1.42 I=9.9 IR=LLNBS82 DR=CRC

[ 1, 2, 3, 4, 5, 6 ]

[ 6, 6, 1, 1, 1, 35 ]

[ "C", "C", "H", "H", "H", "Br" ]

[ 0, 0, 0, 1.3250999450683594, 0, 0, 1.9730000495910645, 0, 0.8658999800682068, -0.5859000086784363, 0, 0.9120000004768372, -0.6237999796867371, 0, -0.8841999769210815, 2.310800075531006, 0, -1.6243000030517578 ]

[ 1, 5, 1, 1, 2, 2, 1, 4, 1, 2, 6, 1, 2, 3, 1 ]

78.28264

null

C&P1970

kJ/mol

9.9

null

LLNBS82

eV

null

1.42

CRC

D

70.66776

kJ/mol

MOPAC_1594/PM7_reference

Bromoform

1,594

0

1

BrC(Br)Br

3.1.0

BrC(Br)Br

2024.03.5

C(Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Bromoform HR=KK1975 H=4.4 D=0.99 I=10.5 IR=LLNBS82 DR=CRC

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 35, 35, 35 ]

[ "H", "C", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.1044000387191772, 0, 0, 1.7101999521255493, 0, 1.8411999940872192, 1.7094999551773071, 1.5949000120162964, -0.9204000234603882, 1.7101000547409058, -1.5943000316619873, -0.9211000204086304 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

18.4096

null

KK1975

kJ/mol

10.5

null

LLNBS82

eV

null

0.99

CRC

D

39.714528

kJ/mol

MOPAC_1595/PM7_reference

Bromogermane

1,595

0

1

[GeH3]Br

3.1.0

[GeH3]Br

2024.03.5

[GeH3]Br

20240905

[ "PM7" ]

Bromogermane D=1.7 DR=HH1979 S=65.68 CP=13.48

[ 1, 2, 3, 4, 5 ]

[ 35, 32, 1, 1, 1 ]

[ "Br", "Ge", "H", "H", "H" ]

[ 0, 0, 0, 2.382699966430664, 0, 0, 2.7576000690460205, 0, 1.4545999765396118, 2.7572999000549316, 1.2583999633789062, -0.7300000190734863, 2.7578001022338867, -1.257699966430664, -0.73089998960495 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

274.80512

J/mol/K

56.40032

J/mol/K

1.7

HH1979

D

15.911752

kJ/mol

MOPAC_1596/PM7_reference

Bromomethane

1,596

0

1

CBr

3.1.0

CBr

2024.03.5

CBr

20240905

[ "SYMM", "PM7" ]

Bromomethane H=-9.1 HR=C&P1970 D=1.82 I=10.53 IR=LLNBS82 DR=NLM1967 S=58.89 CP=10.13

[ 1, 2, 3, 4, 5 ]

[ 35, 6, 1, 1, 1 ]

[ "Br", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.9404000043869019, 0, 0, 2.289900064468384, 0, 1.0333000421524048, 2.289900064468384, -0.8949000239372253, -0.516700029373169, 2.289900064468384, 0.8949000239372253, -0.516700029373169 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-38.0744

null

C&P1970

kJ/mol

10.53

null

LLNBS82

eV

246.39576

J/mol/K

42.38392

J/mol/K

1.82

NLM1967

D

-31.19172

kJ/mol

MOPAC_1597/PM7_reference

Bromopentafluorobenzene

1,597

0

1

Fc1c(F)c(F)c(c(c1F)Br)F

3.1.0

Fc1c(F)c(F)c(Br)c(F)c1F

2024.03.5

C1(=C(C(=C(C(=C1F)F)Br)F)F)F

20240905

[ "PM7" ]

Bromopentafluorobenzene H=-191.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 9, 35, 9, 9, 9, 9 ]

[ "C", "C", "C", "C", "C", "C", "F", "Br", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.3942999839782715, 0, 0, 2.0657999515533447, 0, 1.2222000360488892, 1.360700011253357, 0.0005000000237487257, 2.4310998916625977, -0.03700000047683716, 0.0008999999845400453, 2.420099973678589, -0.7196999788284302, 0.000699999975040555, 1.2003999948501587, -0.6621999740600586, -0.0007999999797903001, -1.1384999752044678, 2.34879994392395, -0.0007999999797903001, -1.611899971961975, 3.3824000358581543, -0.00039999998989515007, 1.253999948501587, 2.012399911880493, 0.0008999999845400453, 3.5752999782562256, -0.7074999809265137, 0.001500000013038516, 3.552000045776367, -2.0364999771118164, 0.0008999999845400453, 1.180799961090088 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 11, 1, 6, 12, 1 ]

-800.3992

null

NIST

kJ/mol

null

-786.893248

kJ/mol

MOPAC_1598/PM7_reference

Bromosilane

1,598

0

1

[SiH3]Br

3.1.0

[SiH3]Br

2024.03.5

[SiH3]Br

20240905

[ "SYMMETRY", "PM7" ]

Bromosilane HR=F&S1979 H=-15.3 S=62.72 CP=12.62

[ 1, 2, 3, 4, 5 ]

[ 35, 14, 1, 1, 1 ]

[ "Br", "Si", "H", "H", "H" ]

[ 0, 0, 0, 2.1993000507354736, 0, 0, 2.69950008392334, 0, 1.3680000305175781, 2.69950008392334, -1.1847000122070312, -0.6840000152587891, 2.69950008392334, 1.1847000122070312, -0.6840000152587891 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-64.0152

null

F&S1979

kJ/mol

null

262.42048

J/mol/K

52.80208

J/mol/K

null

-72.57148

kJ/mol

MOPAC_1599/PM7_reference

Bromotrifluoromethane

1,599

0

1

FC(Br)(F)F

3.1.0

FC(F)(F)Br

2024.03.5

C(F)(F)(F)Br

20240905

[ "SYMMETRY", "PM7" ]

Bromotrifluoromethane H=-155.1 HR=JANAF86 I=12.1 IR=LLNBS82 D=0.65 DR=CDHK1980

[ 1, 2, 3, 4, 5 ]

[ 35, 6, 9, 9, 9 ]

[ "Br", "C", "F", "F", "F" ]

[ 0, 0, 0, 1.9385000467300415, 0, 0, 2.426100015640259, 0, 1.2288000583648682, 2.426100015640259, -1.0642000436782837, -0.6144000291824341, 2.426100015640259, 1.0642000436782837, -0.6144000291824341 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-648.9384

null

JANAF86

kJ/mol

12.1

null

LLNBS82

eV

null

0.65

CDHK1980

D

-646.7418

kJ/mol

MOPAC_1600/PM7_reference

BS2

1,600

0

2

[S][B][S]

3.1.0

[S-][BH2-][S-]

2024.03.5

[B]([S])[S]

20240905

[ "UHF", "PM7" ]

BS2 H=28.9 HR=WEPS1982

[ 1, 2, 3 ]

[ 16, 5, 16 ]

[ "S", "B", "S" ]

[ 0, 0, 0, 1.6454999446868896, 0, 0, 3.2911999225616455, 0, 0 ]

[ 1, 2, 1, 2, 3, 1 ]

120.9176

null

WEPS1982

kJ/mol

null

132.657904

kJ/mol