molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_4101/PM7_reference

Tetraethyltin

4,101

0

1

CC[Sn](CC)(CC)CC

3.1.0

CC[Sn](CC)(CC)CC

2024.03.5

CC[Sn](CC)(CC)CC

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Tetraethyltin H=-10.9 HR=WEPS1982 I=8.9 IR=LLNBS82

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

[ 6, 6, 50, 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 ]

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

[ 0, 0, 0, 1.5252000093460083, 0, 0, 2.4883999824523926, 0, 1.9337999820709229, 4.630099773406982, 0.10660000145435333, 1.6712000370025635, 5.164400100708008, 1.3282999992370605, 0.930899977684021, 2.0009000301361084, -1.825700044631958, 2.980799913406372, 2.47979998588562, -3.1249001026153564, 2.3413000106811523, 1.7762000560760498, 1.693600058555603, 3.070199966430664, 2.330399990081787, 1.8460999727249146, 4.482999801635742, 6.2581000328063965, 1.3101999759674072, 0.8522999882698059, 4.902900218963623, 2.2616000175476074, 1.444100022315979, 4.777200222015381, 1.3846999406814575, -0.09359999746084213, 4.944900035858154, -0.8101000189781189, 1.148900032043457, 5.088500022888184, 0.052000001072883606, 2.670799970626831, 1.8930000066757202, -0.8787000179290771, -0.5522000193595886, 1.8960000276565552, 0.8763999938964844, -0.5536999702453613, -0.4068000018596649, -0.016100000590085983, -1.0183000564575195, -0.4068000018596649, 0.8949000239372253, 0.4862000048160553, -0.4068000018596649, -0.8795999884605408, 0.5133000016212463, 2.1793999671936035, -4.001800060272217, 2.927500009536743, 3.5731000900268555, -3.1603000164031982, 2.261699914932251, 2.0618999004364014, -3.2620999813079834, 1.3366999626159668, 0.9067999720573425, -1.8560999631881714, 3.0999999046325684, 2.4093000888824463, -1.7412999868392944, 3.9997000694274902, 1.930299997329712, 2.7363998889923096, 4.982999801635742, 3.421999931335449, 1.9515000581741333, 4.482600212097168, 2.072499990463257, 0.9883000254631042, 5.115799903869629, 0.6777999997138977, 1.6276999711990356, 3.108099937438965, 1.999899983406067, 2.600399971008301, 2.4870998859405518 ]

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

-45.6056

null

WEPS1982

kJ/mol

8.9

null

LLNBS82

eV

null

-35.451032

kJ/mol

MOPAC_4102/PM7_reference

Tetrafluorodiborane

4,102

0

1

FB(B(F)F)F

3.1.0

FB(F)B(F)F

2024.03.5

B(B(F)F)(F)F

20240905

[ "PM7" ]

Tetrafluorodiborane H=-344 HR=HLKS1979

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

[ 5, 5, 9, 9, 9, 9 ]

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

[ 0, 0, 0, 1.6311999559402466, 0, 0, 2.349600076675415, 0, 1.1009000539779663, -0.7171000242233276, 1.1017999649047852, 0.0006000000284984708, -0.7185999751091003, -1.1008000373840332, -0.0010000000474974513, 2.3482000827789307, 0.0006000000284984708, -1.1018999814987183 ]

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

-1,439.296

null

HLKS1979

kJ/mol

null

-1,457.429456

kJ/mol

MOPAC_4103/PM7_reference

Tetrafluoroethylene

4,103

0

1

FC(=C(F)F)F

3.1.0

FC(F)=C(F)F

2024.03.5

C(=C(F)F)(F)F

20240905

[ "PM7" ]

Tetrafluoroethylene H=-157.9 HR=C&P1970 I=10.5 IR=LLNBS82

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

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

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

[ 0.0031999999191612005, 0.0003000000142492354, 0, 1.3401999473571777, 0.00009999999747378752, 0, 2.0977001190185547, 1.0686999559402466, 0.00009999999747378752, -0.7544000148773193, 1.0684000253677368, 0.00039999998989515007, -0.753600001335144, -1.0686999559402466, -0.00019999999494757503, 2.0968000888824463, -1.0687999725341797, -0.0005000000237487257 ]

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

-660.6536

null

C&P1970

kJ/mol

10.5

null

LLNBS82

eV

null

-696.464456

kJ/mol

MOPAC_4104/PM7_reference

Tetrafluorohydrazine

4,104

0

1

FN(N(F)F)F

3.1.0

FN(F)N(F)F

2024.03.5

N(N(F)F)(F)F

20240905

[ "PM7" ]

Tetrafluorohydrazine H=-2.0 I=12.0 IR=LLNBS82 HR=JANAF86

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

[ 7, 7, 9, 9, 9, 9 ]

[ "N", "N", "F", "F", "F", "F" ]

[ 0.06750000268220901, -0.02019999921321869, 0.03790000081062317, 1.482200026512146, -0.023600000888109207, 0.03610000014305115, 1.9651000499725342, 1.2554999589920044, -0.13099999725818634, -0.4088999927043915, 1.2624000310897827, -0.1242000013589859, -0.41499999165534973, -0.5976999998092651, -1.1160000562667847, 1.958299994468689, -0.607200026512146, -1.1172000169754028 ]

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

-8.368

null

JANAF86

kJ/mol

12

null

LLNBS82

eV

null

-32.88624

kJ/mol

MOPAC_4105/PM7_reference

Tetrahydrofuran

4,105

0

1

C1CCCO1

3.1.0

C1CCOC1

2024.03.5

C1CCOC1

20240905

[ "PM7" ]

Tetrahydrofuran H=-44.02 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.5397000312805176, 0, 0, 1.9328999519348145, 0, 1.4836000204086304, -0.39239999651908875, -0.005900000222027302, 1.4838000535964966, 0.7710000276565552, -0.28290000557899475, 2.2523999214172363, -0.4050999879837036, 0.8798999786376953, -0.5235000252723694, -0.396699994802475, -0.8838000297546387, -0.5253999829292297, 1.9450000524520874, 0.8770999908447266, -0.527999997138977, 1.9358999729156494, -0.8866000175476074, -0.5213000178337097, 2.32069993019104, 0.9746999740600586, 1.8222999572753906, 2.640000104904175, -0.7997999787330627, 1.756600022315979, -0.7867000102996826, 0.9653000235557556, 1.8244999647140503, -1.0942000150680542, -0.8111000061035156, 1.7545000314712524 ]

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

-184.17968

null

C&P1970

kJ/mol

null

-204.903032

kJ/mol

MOPAC_4106/PM7_reference

Tetrahydropyran

4,106

0

1

C1CCCOC1

3.1.0

C1CCOCC1

2024.03.5

C1CCOCC1

20240905

[ "PM7" ]

Tetrahydropyran H=-53.4 HR=C&P1970

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

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

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

[ -0.014100000262260437, 0.032099999487400055, -0.028599999845027924, 1.4009000062942505, 0.01590000092983246, 0.011900000274181366, 1.9708000421524048, 1.4377000331878662, 0.00039999998989515007, 1.3792999982833862, 2.23580002784729, 1.1685999631881714, -0.15199999511241913, 2.1707000732421875, 1.1181999444961548, -0.6021999716758728, 0.7075999975204468, 1.0670000314712524, 1.6516000032424927, -0.5440999865531921, -0.9074000120162964, 1.7371000051498413, -0.5547999739646912, 0.8949000239372253, 3.0725998878479004, 1.4140000343322754, 0.05829999968409538, 1.7201999425888062, 1.9316999912261963, -0.9577000141143799, 1.7187000513076782, 3.2867000102996826, 1.124400019645691, 1.748900055885315, 1.8360999822616577, 2.131500005722046, -0.5958999991416931, 2.680999994277954, 1.989799976348877, -0.5210999846458435, 2.7039999961853027, 0.22139999270439148, -1.681399941444397, 0.6085000038146973, 0.8485999703407288, -0.36390000581741333, 0.16949999332427979, 2.0004000663757324 ]

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

-223.4256

null

C&P1970

kJ/mol

null

-234.312368

kJ/mol

MOPAC_4107/PM7_reference

Tetrahydroselenophene

4,107

0

1

C1CCC[Se]1

3.1.0

C1CC[Se]C1

2024.03.5

C1CC[Se]C1

20240905

[ "SHIFT=80", "PM7" ]

Tetrahydroselenophene I=8.14 IR=LLNBS82 D=1.93 DR=MCC1974

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

[ 6, 6, 6, 6, 34, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4531999826431274, -0.2554999887943268, -0.43959999084472656, 2.353300094604492, 0.8209999799728394, 0.1379999965429306, -0.34540000557899475, 1.4639999866485596, -0.20559999346733093, 1.3043999671936035, 2.484600067138672, 0.14830000698566437, -0.6919000148773193, -0.6534000039100647, -0.5623999834060669, -0.12020000070333481, -0.27959999442100525, 1.0657999515533447, 1.5123000144958496, -0.25760000944137573, -1.5463999509811401, 1.7806999683380127, -1.261299967765808, -0.11869999766349792, 3.2500998973846436, 1.0002000331878662, -0.45829999446868896, 2.6484999656677246, 0.6207000017166138, 1.169800043106079, -0.6498000025749207, 1.6912000179290771, -1.228600025177002, -1.110700011253357, 1.8281999826431274, 0.4821999967098236 ]

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

null

8.14

null

LLNBS82

eV

null

1.93

MCC1974

D

-65.391736

kJ/mol

MOPAC_4108/PM7_reference

Tetrahydrothiophene

4,108

0

1

C1CCCS1

3.1.0

C1CCSC1

2024.03.5

C1CCSC1

20240905

[ "PM7" ]

Tetrahydrothiophene H=-8.1 HR=C&P1970 I=8.6 IR=LLNBS82

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

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

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

[ -0.027300000190734863, -0.02329999953508377, -0.03830000013113022, 1.4986000061035156, -0.00800000037997961, -0.04500000178813934, 1.98580002784729, 1.452299952507019, -0.020999999716877937, 1.0949000120162964, 2.289299964904785, -0.9343000054359436, -0.571399986743927, 1.5052000284194946, -0.9092000126838684, 1.0144000053405762, 3.3345999717712402, -0.5957000255584717, 1.4713000059127808, 2.3101999759674072, -1.9706000089645386, 1.9606000185012817, 1.8437999486923218, 1.0148999691009521, 3.0439999103546143, 1.5123000144958496, -0.3361000120639801, 1.8899999856948853, -0.5235999822616577, -0.9440000057220459, 1.9045000076293945, -0.5654000043869019, 0.819100022315979, -0.43810001015663147, -0.9067999720573425, -0.5529000163078308, -0.435699999332428, -0.022600000724196434, 0.9861999750137329 ]

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

-33.8904

null

C&P1970

kJ/mol

8.6

null

LLNBS82

eV

null

-42.915288

kJ/mol

MOPAC_4109/PM7_reference

Tetrahydrotriquinacene

4,109

0

1

C1CC2C3C1CCC3C=C2

3.1.0

C1=CC2CCC3CCC1C23

2024.03.5

C1CC2C=CC3CCC1C23

20240905

[ "PM7" ]

Tetrahydrotriquinacene HR=NIST H=3.0

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

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

[ 0.012299999594688416, 0.00019999999494757503, 0.005799999926239252, -0.2037000060081482, -0.4253999888896942, 1.2561999559402466, -1.201200008392334, -0.15189999341964722, -0.8748000264167786, -2.27620005607605, -0.7882999777793884, 0.05620000138878822, -1.5951000452041626, -0.9681000113487244, 1.448199987411499, -1.589900016784668, -2.4788999557495117, 1.7554999589920044, -2.540800094604492, -3.1357998847961426, 0.7390999794006348, -2.5810999870300293, -2.2030999660491943, -0.4830000102519989, -0.9817000031471252, -1.1473000049591064, -2.0274999141693115, -1.479699969291687, -2.510999917984009, -1.517300009727478, 0.9178000092506409, 0.413100004196167, -0.39820000529289246, 0.48660001158714294, -0.4221999943256378, 2.078900098800659, -1.524999976158142, 0.8352000117301941, -1.2604999542236328, -3.1814000606536865, -0.16850000619888306, 0.12449999898672104, -2.1379001140594482, -0.40779998898506165, 2.2339999675750732, -1.9016000032424927, -2.6814000606536865, 2.7908999919891357, -0.5716000199317932, -2.8924999237060547, 1.6512000560760498, -3.550800085067749, -3.2421998977661133, 1.1708999872207642, -2.2112998962402344, -4.150700092315674, 0.4699000120162964, -3.5745999813079834, -2.2388999462127686, -0.9711999893188477, -1.5515999794006348, -0.8349000215530396, -2.918600082397461, 0.07500000298023224, -1.1916999816894531, -2.3326001167297363, -1.854699969291687, -3.1426000595092773, -2.33489990234375, -0.6492999792098999, -3.063999891281128, -1.0443999767303467 ]

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

12.552

null

NIST

kJ/mol

null

-2.435088

kJ/mol

MOPAC_4110/PM7_reference

Tetrahydroxydiborane

4,110

0

1

OB(B(O)O)O

3.1.0

OB(O)B(O)O

2024.03.5

B(B(O)O)(O)O

20240905

[ "PM7" ]

Tetrahydroxydiborane H=-292.8 HR=PW91D

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

[ 5, 5, 8, 8, 8, 8, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.6376999616622925, 0, 0, 2.420599937438965, 0, 1.1650999784469604, -0.7821000218391418, 1.1655999422073364, 0.004999999888241291, -0.7832000255584717, -1.1648999452590942, -0.005100000184029341, 2.4196999073028564, 0.0005000000237487257, -1.1655999422073364, 1.9895000457763672, -0.0007999999797903001, 2.016700029373169, -0.35120001435279846, 2.0171000957489014, 0.00839999970048666, -0.35249999165534973, -2.016700029373169, -0.00860000029206276, 1.9886000156402588, 0.0008999999845400453, -2.0169999599456787 ]

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

-1,225.0752

null

PW91D

kJ/mol

null

-1,170.720856

kJ/mol

MOPAC_4111/PM7_reference

Tetraisobutylsuccinonitrile

4,111

0

1

CC(CC(C(C#N)(CC(C)C)CC(C)C)(C#N)CC(C)C)C

3.1.0

CC(C)CC(C#N)(CC(C)C)C(C#N)(CC(C)C)CC(C)C

2024.03.5

CC(C)CC(CC(C)C)(C#N)C(CC(C)C)(CC(C)C)C#N

20240905

[ "PM7" ]

Tetraisobutylsuccinonitrile H=-26.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 ]

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

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

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[ 1, 25, 1, 1, 2, 1, 1, 24, 1, 1, 23, 1, 2, 12, 1, 2, 26, 1, 2, 3, 1, 3, 4, 1, 3, 27, 1, 3, 28, 1, 4, 13, 1, 4, 5, 1, 4, 6, 1, 5, 21, 3, 6, 17, 1, 6, 7, 1, 6, 8, 1, 7, 22, 3, 8, 29, 1, 8, 30, 1, 8, 9, 1, 9, 31, 1, 9, 11, 1, 9, 10, 1, 10, 34, 1, 10, 33, 1, 10, 32, 1, 11, 37, 1, 11, 35, 1, 11, 36, 1, 12, 40, 1, 12, 39, 1, 12, 38, 1, 13, 14, 1, 13, 41, 1, 13, 42, 1, 14, 16, 1, 14, 43, 1, 14, 15, 1, 15, 46, 1, 15, 44, 1, 15, 45, 1, 16, 49, 1, 16, 47, 1, 16, 48, 1, 17, 50, 1, 17, 51, 1, 17, 18, 1, 18, 20, 1, 18, 19, 1, 18, 52, 1, 19, 53, 1, 19, 54, 1, 19, 55, 1, 20, 57, 1, 20, 56, 1, 20, 58, 1 ]

-111.7128

null

NIST

kJ/mol

null

-138.841856

kJ/mol

MOPAC_4112/PM7_reference

Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamine

4,112

0

1

FN(C(N(C(N(F)F)(N(F)F)N(F)F)F)(F)F)F

3.1.0

FN(F)C(F)(F)N(F)C(N(F)F)(N(F)F)N(F)F

2024.03.5

C(N(C(N(F)F)(F)F)F)(N(F)F)(N(F)F)N(F)F

20240905

[ "PM7" ]

Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamine H=-84.4 HR=NIST

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

[ 7, 6, 7, 6, 7, 7, 9, 9, 9, 9, 9, 7, 9, 9, 9, 9, 9, 9 ]

[ "N", "C", "N", "C", "N", "N", "F", "F", "F", "F", "F", "N", "F", "F", "F", "F", "F", "F" ]

[ 0.6252999901771545, 0.1145000010728836, -0.967199981212616, 1.6591999530792236, -0.13199999928474426, 0.11050000041723251, 2.2076001167297363, 1.1829999685287476, 0.5234000086784363, 3.448699951171875, 1.690000057220459, -0.11869999766349792, 4.672299861907959, 1.0535000562667847, 0.5145999789237976, 3.40339994430542, 3.190700054168701, 0.13670000433921814, -0.44609999656677246, 0.7240999937057495, -0.36739999055862427, 0.07909999787807465, -1.1097999811172485, -1.261299967765808, 2.5564000606536865, -1.0027999877929688, -0.3522999882698059, 1.1411999464035034, -0.753000020980835, 1.1749999523162842, 2.430999994277954, 1.1167000532150269, 1.888100028038025, 3.367500066757202, 1.401900053024292, -1.6023999452590942, 5.797900199890137, 1.6169999837875366, -0.029500000178813934, 4.8053998947143555, -0.22920000553131104, 0.052299998700618744, 4.589399814605713, 3.7297000885009766, -0.2971999943256378, 3.5188000202178955, 3.4184000492095947, 1.482100009918213, 4.4475998878479, 1.9991999864578247, -2.2042999267578125, 2.3503000736236572, 2.1379001140594482, -2.1496999263763428 ]

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

-353.1296

null

NIST

kJ/mol

null

-383.082856

kJ/mol

MOPAC_4113/PM7_reference

Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichromium

4,113

0

1

CC1=CC=C[C]2N1[Cr]134O[C]5N([Cr]4(O2)(O[C]2N3C(=CC=C2)C)N2[C](O1)C=CC=C2C)C(=CC=C5)C

3.1.0

CC1=CC=C[C-]2O[Cr]345O[C-]6C=CC=C(C)N6[Cr]3(O[C-]3C=CC=C(C)N34)(O[C-]3C=CC=C(C)N35)N12

2024.03.5

CC1=CC=C[C]2N1[Cr]345N6C(=CC=C[C]6O[Cr]3(N7C(=CC=C[C]7O4)C)(N8C(=CC=C[C]8O5)C)O2)C

20240905

[ "UHF", "PM7" ]

Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichromium H=-189.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 ]

[ 24, 24, 7, 7, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.8297998905181885, 0, 0, 0.3635999858379364, 2.007200002670288, 0, 0.36390000581741333, -2.0076000690460205, -0.004100000020116568, 2.669600009918213, -1.9208999872207642, -0.06340000033378601, 2.669300079345703, 1.9212000370025635, 0.061900001019239426, 1.608299970626831, 2.634000062942505, 0.021800000220537186, 1.7276999950408936, 4.052700042724609, 0.008299999870359898, 0.5867999792098999, 4.820499897003174, -0.016300000250339508, -0.671999990940094, 4.199900150299072, -0.023800000548362732, -0.7494000196456909, 2.8118999004364014, -0.013000000268220901, -2.0752999782562256, 2.1152000427246094, -0.009700000286102295, 1.6088000535964966, -2.634000062942505, -0.024900000542402267, 1.7288000583648682, -4.052599906921387, -0.01080000028014183, 0.5884000062942505, -4.821100234985352, 0.013700000010430813, -0.6707000136375427, -4.200799942016602, 0.020800000056624413, -0.7487000226974487, -2.8129000663757324, 0.00860000029206276, -2.075000047683716, -2.11680006980896, 0.003599999938160181, 0.15800000727176666, 0.008100000210106373, -1.9282000064849854, 2.4607999324798584, -0.04039999842643738, -2.0134999752044678, 1.2194000482559204, 0.01679999940097332, 2.6410999298095703, 0.1590999960899353, -0.008299999870359898, 1.9283000230789185, 2.462100028991699, 0.04050000011920929, 2.012500047683716, 1.0995999574661255, 0.018300000578165054, 4.060299873352051, 2.2411999702453613, 0.03480000048875809, 4.826900005340576, 3.4992001056671143, 0.050700001418590546, 4.204400062561035, 3.5752999782562256, 0.05389999970793724, 2.8157999515533447, 4.902100086212158, 0.0689999982714653, 2.119999885559082, 1.2178000211715698, -0.017500000074505806, -2.641400098800659, 1.097000002861023, -0.020400000736117363, -4.060500144958496, 2.237799882888794, -0.03700000047683716, -4.828000068664551, 3.4960999488830566, -0.05180000141263008, -4.206299781799316, 3.5734000205993652, -0.05400000140070915, -2.817699909210205, 4.900899887084961, -0.06859999895095825, -2.123300075531006, 2.7255001068115234, 4.4781999588012695, 0.019200000911951065, 0.6503000259399414, 5.908899784088135, -0.02850000001490116, -1.57260000705719, 4.801499843597412, -0.03709999844431877, -2.2119998931884766, 1.4871000051498413, -0.9132000207901001, -2.9117000102996826, 2.828700065612793, 0.004699999932199717, -2.197999954223633, 1.4699000120162964, 0.8845000267028809, 2.726799964904785, -4.477700233459473, -0.020800000056624413, 0.6521999835968018, -5.90939998626709, 0.026599999517202377, -1.5709999799728394, -4.802800178527832, 0.03460000082850456, -2.197999954223633, -1.4759000539779663, -0.8934999704360962, -2.2118000984191895, -1.4844000339508057, 0.9042999744415283, -2.910900115966797, -2.830899953842163, -0.0066999997943639755, 0.10130000114440918, 0.00559999980032444, 4.484099864959717, 2.1791000366210938, 0.03500000014901161, 5.91540002822876, 4.400300025939941, 0.06120000034570694, 4.804800033569336, 5.0528998374938965, -0.8407999873161316, 1.5046000480651855, 5.736299991607666, 0.10409999638795853, 2.8352999687194824, 5.014100074768066, 0.955299973487854, 1.4627000093460083, 0.09830000251531601, -0.008500000461935997, -4.48360013961792, 2.1749000549316406, -0.03830000013113022, -5.916200160980225, 4.396999835968018, -0.062300000339746475, -4.807499885559082, 5.051000118255615, 0.8396999835968018, -1.5053999423980713, 5.7342000007629395, -0.10000000149011612, -2.8396999835968018, 5.014800071716309, -0.9567000269889832, -1.469099998474121 ]

[ 1, 19, 1, 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 22, 1, 2, 20, 1, 2, 5, 1, 2, 6, 1, 2, 23, 1, 3, 11, 1, 3, 7, 1, 4, 13, 1, 4, 17, 1, 6, 7, 1, 7, 8, 1, 8, 9, 2, 8, 35, 1, 9, 36, 1, 9, 10, 1, 10, 37, 1, 10, 11, 2, 11, 12, 1, 12, 38, 1, 12, 39, 1, 12, 40, 1, 13, 5, 1, 13, 14, 1, 14, 41, 1, 14, 15, 2, 15, 16, 1, 15, 42, 1, 16, 17, 2, 16, 43, 1, 17, 18, 1, 18, 44, 1, 18, 46, 1, 18, 45, 1, 19, 29, 1, 20, 33, 1, 20, 29, 1, 21, 22, 1, 21, 23, 1, 21, 24, 1, 23, 27, 1, 24, 47, 1, 24, 25, 2, 25, 26, 1, 25, 48, 1, 26, 27, 2, 26, 49, 1, 27, 28, 1, 28, 52, 1, 28, 50, 1, 28, 51, 1, 29, 30, 1, 30, 31, 2, 30, 53, 1, 31, 54, 1, 31, 32, 1, 32, 55, 1, 32, 33, 2, 33, 34, 1, 34, 57, 1, 34, 56, 1, 34, 58, 1 ]

-791.1944

null

NIST

kJ/mol

null

-618.22784

kJ/mol

MOPAC_4114/PM7_reference

Tetralin

4,114

0

1

C1CCc2c(C1)cccc2

3.1.0

c1ccc2c(c1)CCCC2

2024.03.5

C1CCC2=C(C1)C=CC=C2

20240905

[ "PM7" ]

Tetralin H=6.22 HR=NIST

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

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

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

[ 0, 0, 0, 1.5333000421524048, 0, 0, 2.0485000610351562, 0, 1.4417999982833862, 1.6339999437332153, 1.3021999597549438, 2.137399911880493, 0.18359999358654022, 1.6229000091552734, 1.9386999607086182, -0.5741999745368958, 1.0326000452041626, 0.9218999743461609, -1.9175000190734863, 1.388700008392334, 0.7669000029563904, -2.5035998821258545, 2.3250999450683594, 1.6124000549316406, -1.7480000257492065, 2.9144999980926514, 2.624799966812134, -0.41130000352859497, 2.5636000633239746, 2.7852001190185547, -0.3716999888420105, 0.15399999916553497, -1.0334999561309814, -0.37439998984336853, -1.0009000301361084, 0.3066999912261963, 1.9120999574661255, 0.88919997215271, -0.5388000011444092, 1.9153000116348267, -0.8787000179290771, -0.5498999953269958, 3.1473000049591064, -0.11129999905824661, 1.4630000591278076, 1.6401000022888184, -0.869700014591217, 1.9908000230789185, 2.2432000637054443, 2.145900011062622, 1.746000051498413, 1.8720999956130981, 1.2382999658584595, 3.2186999320983887, -2.5100998878479004, 0.9290000200271606, -0.021299999207258224, -3.5487000942230225, 2.5964999198913574, 1.4837000370025635, -2.202199935913086, 3.64739990234375, 3.2874999046325684, 0.17640000581741333, 3.026599884033203, 3.5750999450683594 ]

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

26.02448

null

NIST

kJ/mol

null

19.79032

kJ/mol

MOPAC_4115/PM7_reference

Tetramethoxygermanium

4,115

0

1

CO[Ge](OC)(OC)OC

3.1.0

CO[Ge](OC)(OC)OC

2024.03.5

CO[Ge](OC)(OC)OC

20240905

[ "PM7" ]

Tetramethoxygermanium H=-192.1 HR=P&R1977

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

[ 6, 8, 32, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "Ge", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.395900011062622, 0, 0, 2.206399917602539, 0, 1.4788000583648682, 3.8359999656677246, 0.2734000086784363, 1.143399953842163, 4.174300193786621, 1.1898000240325928, 0.1462000012397766, 2.1015000343322754, -1.4423999786376953, 2.3452000617980957, 2.987299919128418, -2.479099988937378, 2.048799991607666, 1.475600004196167, 1.1931999921798706, 2.4184999465942383, 1.6584999561309814, 1.1744999885559082, 3.802000045776367, 5.274799823760986, 1.1784000396728516, 0.1437000036239624, 3.80049991607666, 2.1919000148773193, 0.3952000141143799, 3.7811999320983887, 0.8652999997138977, -0.8271999955177307, -0.26080000400543213, -0.020800000056624413, -1.069100022315979, -0.38600000739097595, 0.9128999710083008, 0.4742000102996826, -0.390500009059906, -0.8916000127792358, 0.5081999897956848, 2.6912999153137207, -3.282900094985962, 2.7399001121520996, 4.02370023727417, -2.1675000190734863, 2.238100051879883, 2.870699882507324, -2.805500030517578, 1.0068999528884888, 1.0927000045776367, 2.0515999794006348, 4.151700019836426, 2.72160005569458, 1.276900053024292, 4.05649995803833, 1.2480000257492065, 0.2517000138759613, 4.234399795532227 ]

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

-803.7464

null

P&R1977

kJ/mol

null

-849.180456

kJ/mol

MOPAC_4116/PM7_reference

Tetramethoxymethane

4,116

0

1

COC(OC)(OC)OC

3.1.0

COC(OC)(OC)OC

2024.03.5

COC(OC)(OC)OC

20240905

[ "PM7" ]

Tetramethoxymethane H=-173.8 HR=NIST

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

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

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

[ -0.004800000227987766, 0.02319999970495701, 0.0007999999797903001, 1.2533999681472778, 0.3089999854564667, 0.5465999841690063, 2.3153998851776123, 0.2831999957561493, -0.39590001106262207, -0.9577999711036682, 0.15109999477863312, 1.0195000171661377, -0.916100025177002, 1.3968000411987305, 1.7001999616622925, -0.23070000112056732, 0.9135000109672546, -1.05649995803833, -1.4358999729156494, 0.6729999780654907, -1.7685999870300293, -0.08309999853372574, -1.2807999849319458, -0.5055999755859375, 0.005900000222027302, -2.2929000854492188, 0.48669999837875366, 2.36080002784729, -0.6863999962806702, -0.9028000235557556, 2.200200080871582, 1.095900058746338, -1.1216000318527222, 3.200000047683716, 0.4424999952316284, 0.23280000686645508, 0.011800000444054604, 1.4825999736785889, 2.276400089263916, -1.0132999420166016, 2.2279999256134033, 0.9940000176429749, -1.7865999937057495, 1.3389999866485596, 2.365000009536743, -2.2969000339508057, 0.7092000246047974, -1.0936000347137451, -1.4607000350952148, 1.5003999471664429, -2.487799882888794, -1.3875999450683594, -0.2922999858856201, -2.285599946975708, 0.9124000072479248, -2.168299913406372, 1.0886000394821167, -0.8867999911308289, -2.2771999835968018, 1.1217999458312988, 0.04830000177025795, -3.213200092315674, -0.10809999704360962 ]

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

-727.1792

null

NIST

kJ/mol

null

-714.08328

kJ/mol

MOPAC_4117/PM7_reference

Tetramethylbutanedinitrile

4,117

0

1

N#CC(C(C#N)(C)C)(C)C

3.1.0

CC(C)(C#N)C(C)(C)C#N

2024.03.5

CC(C)(C#N)C(C)(C)C#N

20240905

[ "PM7" ]

Tetramethylbutanedinitrile H=24.05 HR=NIST

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

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

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

[ 0, 0, 0, 1.5370999574661255, 0, 0, -0.5, 0, -1.4529999494552612, -0.5672000050544739, -1.2338999509811401, 0.7954000234603882, -2.1040000915527344, -1.2354999780654907, 0.7973999977111816, -0.06530000269412994, -1.2378000020980835, 2.2481000423431396, -0.10930000245571136, -2.4588000774383545, 0.14730000495910645, 0.24729999899864197, -3.436000108718872, -0.3571000099182129, -0.4602999985218048, 1.2249000072479248, 0.6453999876976013, -0.8181999921798706, 2.2019999027252197, 1.149399995803833, 1.9541000127792358, 0.08799999952316284, 1.010200023651123, 1.9375, -0.9207000136375427, -0.444599986076355, 1.9358999729156494, 0.8398000001907349, -0.5846999883651733, -1.59089994430542, 0.08910000324249268, -1.5187000036239624, -0.21080000698566437, -0.9212999939918518, -1.9759999513626099, -0.07620000094175339, 0.8392000198364258, -2.020900011062622, -2.5046000480651855, -0.321399986743927, 1.2552000284194946, -2.522700071334839, -1.3131999969482422, -0.21279999613761902, -2.5009000301361084, -2.08270001411438, 1.3727999925613403, -0.366100013256073, -0.32440000772476196, 2.7780001163482666, 1.0262999534606934, -1.3164000511169434, 2.3124001026153564, -0.47940000891685486, -2.085599899291992, 2.8104000091552734 ]

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

100.6252

null

NIST

kJ/mol

null

106.290336

kJ/mol

MOPAC_4118/PM7_reference

Tetramethyldiazetine

4,118

0

1

CC1(C)[N][N]C1(C)C

3.1.0

CC1(C)[N-][N-]C1(C)C

2024.03.5

CC1(C)C(C)(C)[N][N]1

20240905

[ "PM7" ]

Tetramethyldiazetine H=35.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.6426000595092773, 0, 0, 1.445199966430664, 0, 1.5225000381469727, 0.19740000367164612, 0, 1.5226000547409058, 2.31030011177063, 1.2553000450134277, -0.5037999749183655, -0.6686999797821045, -1.254699945449829, -0.503600001335144, -0.6674000024795532, 1.2551000118255615, -0.5044999718666077, 2.3108999729156494, -1.2545000314712524, -0.504800021648407, 2.200200080871582, 1.3564000129699707, -1.5907000303268433, 1.9057999849319458, 2.164900064468384, -0.03959999978542328, 3.387200117111206, 1.2477999925613403, -0.27709999680519104, -0.5622000098228455, -1.3539999723434448, -1.590999960899353, -0.26269999146461487, -2.164900064468384, -0.04190000146627426, -1.7450000047683716, -1.2476999759674072, -0.2736999988555908, -0.5551000237464905, 1.3566999435424805, -1.5910999774932861, -0.26429998874664307, 2.1647000312805176, -0.039000000804662704, -1.7446999549865723, 1.246899962425232, -0.2800999879837036, 1.9017000198364258, -2.1649999618530273, -0.04619999974966049, 2.2035999298095703, -1.3529000282287598, -1.5922000408172607, 3.386699914932251, -1.2493000030517578, -0.27379998564720154 ]

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

150.2056

null

NIST

kJ/mol

null

188.5938

kJ/mol

MOPAC_4119/PM7_reference

Tetramethylgermanium

4,119

0

1

C[Ge](C)(C)C

3.1.0

C[Ge](C)(C)C

2024.03.5

C[Ge](C)(C)C

20240905

[ "PM7" ]

Tetramethylgermanium H=-32 I=9.29 HR=BLPP1972 IR=LPSS1971

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

[ 6, 32, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9488999843597412, 0, 0, 2.5987000465393066, 0, 1.837399959564209, 3.6842000484466553, -0.06710000336170197, 1.8350000381469727, 2.600100040435791, -1.5908000469207764, -0.9186000227928162, 2.596299886703491, 1.5915000438690186, -0.9193999767303467, 2.1796998977661133, -0.8526999950408936, 2.36680006980896, 2.2916998863220215, 0.9211999773979187, 2.327199935913086, -0.35929998755455017, -0.04859999939799309, -1.0254000425338745, -0.359499990940094, 0.9122999906539917, 0.47040000557899475, -0.3598000109195709, -0.8634999990463257, 0.5547000169754028, 2.21560001373291, -2.4769999980926514, -0.4189000129699707, 3.6874001026153564, -1.6002999544143677, -0.8944000005722046, 2.2578001022338867, -1.575600028038025, -1.9507999420166016, 2.2190001010894775, 2.47760009765625, -0.4140999913215637, 2.2446000576019287, 1.5801000595092773, -1.9485000371932983, 3.683799982070923, 1.597599983215332, -0.9049000144004822 ]

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

-133.888

null

BLPP1972

kJ/mol

9.29

null

LPSS1971

eV

null

-107.081112

kJ/mol

MOPAC_4120/PM7_reference

Tetramethyllead

4,120

0

1

C[Pb](C)(C)C

3.1.0

C[Pb](C)(C)C

2024.03.5

C[Pb](C)(C)C

20240905

[ "PM7" ]

Tetramethyllead H=32.5 HR=WEPS1982 I=8.9 IR=K1978

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

[ 6, 82, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.123199939727783, 0, 0, 2.830899953842163, 0, 2.001699924468994, 3.912600040435791, -0.07580000162124634, 1.9843000173568726, 2.830199956893921, -1.7339999675750732, -1.0006999969482422, 2.8310999870300293, 1.7329000234603882, -1.0016000270843506, 2.3998000621795654, -0.8501999974250793, 2.5190000534057617, 2.5241000652313232, 0.9264000058174133, 2.4749999046325684, -0.34389999508857727, -0.05559999868273735, -1.0270999670028687, -0.3440999984741211, 0.9172999858856201, 0.4652000069618225, -0.3440999984741211, -0.8615999817848206, 0.5616999864578247, 2.4326999187469482, -2.608099937438965, -0.49639999866485596, 3.914099931716919, -1.7352999448776245, -0.9628000259399414, 2.4874000549316406, -1.7015999555587769, -2.029099941253662, 2.438800096511841, 2.6078999042510986, -0.4948999881744385, 2.483799934387207, 1.7027000188827515, -2.028599977493286, 3.9151999950408936, 1.7304999828338623, -0.9684000015258789 ]

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

135.98

null

WEPS1982

kJ/mol

8.9

null

K1978

eV

null

109.114536

kJ/mol

MOPAC_4121/PM7_reference

Tetramethylpyrazine

4,121

0

1

Cc1nc(C)c(nc1C)C

3.1.0

Cc1nc(C)c(C)nc1C

2024.03.5

CC1=C(C)N=C(C)C(=N1)C

20240905

[ "PM7" ]

Tetramethylpyrazine H=13.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.3424999713897705, 0, 0, 2.0596001148223877, 0, 1.2273000478744507, 1.3996000289916992, -0.0008999999845400453, 2.396199941635132, 0.04910000041127205, -0.00139999995008111, 2.397599935531616, -0.6650000214576721, -0.0003000000142492354, 1.1753000020980835, -2.151599884033203, 0.00139999995008111, 1.0712000131607056, -0.5924000144004822, -0.0008999999845400453, 3.742799997329712, 2.030100107192993, 0, -1.3207000494003296, 3.547600030899048, 0.00139999995008111, 1.2776999473571777, -2.5074000358581543, -0.88919997215271, 0.5256999731063843, -2.503000020980835, 0.8748000264167786, 0.49540001153945923, -2.655600070953369, 0.021299999207258224, 2.044600009918213, -0.30979999899864197, 0.9016000032424927, 4.310999870300293, -0.2475000023841858, -0.8611000180244446, 4.3420000076293945, -1.6871999502182007, -0.04270000010728836, 3.7023000717163086, 2.6684000492095947, 0.8877000212669373, -1.4407999515533447, 2.663100004196167, -0.8912000060081482, -1.4436999559402466, 1.3073999881744385, 0.0034000000450760126, -2.155400037765503, 3.9670000076293945, -0.8838000297546387, 0.7773000001907349, 3.9644999504089355, 0.8950999975204468, 0.7906000018119812, 3.919300079345703, -0.00570000009611249, 2.3173999786376953 ]

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

54.8104

null

NIST

kJ/mol

null

28.066272

kJ/mol

MOPAC_4122/PM7_reference

Tetramethylsilane

4,122

0

1

C[Si](C)(C)C

3.1.0

C[Si](C)(C)C

2024.03.5

C[Si](C)(C)C

20240905

[ "PULAY", "SHIFT=30", "PM7" ]

Tetramethylsilane H=-55.7 HR=WVS1983 I=9.8 IR=LLNBS82 S=85.80 CP=34.39

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

[ 6, 14, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8716000318527222, 0, 0, 2.495500087738037, 0, 1.7646000385284424, 3.598900079727173, -0.007000000216066837, 1.801300048828125, 2.496000051498413, -1.5276999473571777, -0.8827000260353088, 2.4951000213623047, 1.528499960899353, -0.8819000124931335, 2.1387999057769775, -0.8866999745368958, 2.317500114440918, 2.1507999897003174, 0.8942000269889832, 2.3129000663757324, -0.40209999680519104, 0.0024999999441206455, -1.0283000469207764, -0.40220001339912415, 0.8894000053405762, 0.5160999894142151, -0.4025000035762787, -0.8916000127792358, 0.5120000243186951, 2.1480000019073486, -2.4500999450683594, -0.3853999972343445, 3.5994999408721924, -1.5576000213623047, -0.9036999940872192, 2.142899990081787, -1.5607000589370728, -1.9283000230789185, 2.140899896621704, 2.450500011444092, -0.38850000500679016, 2.1480000019073486, 1.5582000017166138, -1.9296000003814697, 3.598599910736084, 1.5625, -0.8966000080108643 ]

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

-233.0488

null

WVS1983

kJ/mol

9.8

null

LLNBS82

eV

358.9872

J/mol/K

143.88776

J/mol/K

null

-203.493024

kJ/mol

MOPAC_4123/PM7_reference

Tetramethylthiourea

4,123

0

1

CN(C(=S)N(C)C)C

3.1.0

CN(C)C(=S)N(C)C

2024.03.5

CN(C)C(=S)N(C)C

20240905

[ "PM7" ]

Tetramethylthiourea H=5.47 HR=NIST

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

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

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

[ 0, 0, 0, 1.381500005722046, 0, 0, 2.135200023651123, 0, 1.2639000415802002, 2.092099905014038, 0.6699000000953674, -1.1002999544143677, -0.6347000002861023, -0.7296000123023987, 0.9848999977111816, -0.06970000267028809, -1.9988000392913818, 1.469499945640564, -2.101099967956543, -0.6692000031471252, 1.0842000246047974, -0.8822000026702881, 0.8611999750137329, -1.1628999710083008, 1.4730000495910645, 0.060600001364946365, 2.14520001411438, 2.740299940109253, -0.9204999804496765, 1.336300015449524, 2.8164000511169434, 0.868399977684021, 1.3221999406814575, 1.7049000263214111, 0.32499998807907104, -2.079699993133545, 1.993299961090088, 1.770400047302246, -1.0657000541687012, 3.1617000102996826, 0.40310001373291016, -1.0607999563217163, 0.19200000166893005, -1.9057999849319458, 2.5381999015808105, 0.833299994468689, -2.2952001094818115, 0.9075000286102295, -0.7944999933242798, -2.8257999420166016, 1.36080002784729, -2.4460999965667725, 0.3837999999523163, 1.1050000190734863, -2.607100009918213, -1.1754000186920166, 0.241799995303154, -2.4240000247955322, -1.135699987411499, 2.0302000045776367 ]

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

22.88648

null

NIST

kJ/mol

null

60.868832

kJ/mol

MOPAC_4124/PM7_reference

Tetramethyltin

4,124

0

1

C[Sn](C)(C)C

3.1.0

C[Sn](C)(C)C

2024.03.5

C[Sn](C)(C)C

20240905

[ "PULAY", "SHIFT=30", "PM7" ]

Tetramethyltin H=-4.5 HR=WEPS1982 I=8.9 IR=LLNBS82

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

[ 6, 50, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1410000324249268, 0, 0, 2.8547000885009766, 0, 2.0185999870300293, 3.940000057220459, -0.07199999690055847, 2.0494000911712646, 2.8554999828338623, -1.7475999593734741, -1.0096999406814575, 2.8536999225616455, 1.7486000061035156, -1.0090999603271484, 2.4479000568389893, -0.8409000039100647, 2.5768001079559326, 2.566699981689453, 0.9136999845504761, 2.5344998836517334, -0.390500009059906, -0.02290000021457672, -1.0154000520706177, -0.3905999958515167, 0.8909000158309937, 0.4876999855041504, -0.39089998602867126, -0.8677999973297119, 0.5274999737739563, 2.492000102996826, -2.6530001163482666, -0.5278000235557556, 3.943000078201294, -1.7822999954223633, -1.0084999799728394, 2.5223000049591064, -1.7640999555587769, -2.0453999042510986, 2.481100082397461, 2.653599977493286, -0.5333999991416931, 2.5292000770568848, 1.7597999572753906, -2.0476999282836914, 3.940999984741211, 1.7896000146865845, -0.9987000226974487 ]

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

-18.828

null

WEPS1982

kJ/mol

8.9

null

LLNBS82

eV

null

-8.121144

kJ/mol

MOPAC_4125/PM7_reference

Tetramethylurea

4,125

0

1

CN(C(=O)N(C)C)C

3.1.0

CN(C)C(=O)N(C)C

2024.03.5

CN(C)C(=O)N(C)C

20240905

[ "PM7" ]

Tetramethylurea H=-49.13 HR=NIST

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

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

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

[ 0, 0, 0, 1.4155999422073364, 0, 0, 2.1001999378204346, 0, 1.3035000562667847, 1.9958000183105469, -0.9763000011444092, -0.9426000118255615, -0.6549000144004822, 0.8956999778747559, 0.8841000199317932, -0.18649999797344208, 2.2923998832702637, 0.894599974155426, -2.126300096511841, 0.7979999780654907, 0.8131999969482422, -0.6302000284194946, -0.739799976348877, -0.7321000099182129, 1.5191999673843384, 0.5449000000953674, 2.0673999786376953, 2.277600049972534, -1.017699956893921, 1.690999984741211, 3.0739998817443848, 0.5080000162124634, 1.1868000030517578, 1.847000002861023, -2.023400068283081, -0.6323000192642212, 1.5199999809265137, -0.8553000092506409, -1.9348000288009644, 3.0731000900268555, -0.7748000025749207, -1.0514999628067017, 0.9010999798774719, 2.355600118637085, 0.7197999954223633, -0.6793000102043152, 2.9137001037597656, 0.12770000100135803, -0.39910000562667847, 2.724299907684326, 1.8885999917984009, -2.543600082397461, 1.1648000478744507, -0.1386999934911728, -2.4275999069213867, -0.26170000433921814, 0.9189000129699707, -2.5648999214172363, 1.3650000095367432, 1.649399995803833 ]

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

-205.55992

null

NIST

kJ/mol

null

-206.087104

kJ/mol

MOPAC_4126/PM7_reference

Tetranitromethane

4,126

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Tetranitromethane H=18.5 HR=IP1973 S=120.38 CP=42.09

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

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

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

[ 0.03310000151395798, 0.002400000113993883, -0.009800000116229057, 1.5740000009536743, -0.0024999999441206455, -0.002300000051036477, 2.071199893951416, 1.4565999507904053, 0.004100000020116568, 2.9786999225616455, 1.7035000324249268, -0.748199999332428, 2.0917999744415283, -0.7376000285148621, 1.2502000331878662, 2.103600025177002, -0.7307999730110168, -1.2537000179290771, 1.4917999505996704, 2.1868999004364014, 0.7645999789237976, -0.49709999561309814, -0.7612000107765198, 0.7555999755859375, -0.4675999879837036, 0.7742999792098999, -0.785099983215332, 2.0213000774383545, -1.937600016593933, 1.1990000009536743, 2.509200096130371, -0.03519999980926514, 2.134700059890747, 3.267199993133545, -1.034000039100647, -1.208299994468689, 1.301300048828125, -0.9161999821662903, -2.1321001052856445 ]

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

77.404

null

IP1973

kJ/mol

null

503.66992

J/mol/K

176.10456

J/mol/K

null

118.444856

kJ/mol

MOPAC_4127/PM7_reference

Tetraphenylgermanium

4,127

0

1

c1ccc(cc1)[Ge](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Ge](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

Tetraphenylgermanium H=106.5 HR=KRZ1973

[ 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 ]

[ 32, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9234999418258667, 0, 0, 2.6064999103546143, 0, 1.2062000036239624, 4.001999855041504, 0.015599999576807022, 1.1926000118255615, 4.68720006942749, 0.031099999323487282, -0.0215000007301569, 3.9834001064300537, 0.029500000178813934, -1.2252999544143677, 2.588200092315674, 0.01360000018030405, -1.2172000408172607, 2.0697999000549316, -0.014800000004470348, 2.1552000045776367, 4.553500175476074, 0.01549999974668026, 2.1296000480651855, 5.774799823760986, 0.04390000179409981, -0.029600000008940697, 4.520400047302246, 0.039900001138448715, -2.1705000400543213, 2.037899971008301, 0.007300000172108412, -2.1582999229431152, -0.6412000060081482, -0.6632999777793884, 1.6881999969482422, -0.9878000020980835, -2, 1.8082000017166138, -1.4349000453948975, -2.474100112915039, 3.0423998832702637, -1.527400016784668, -1.6069999933242798, 4.130199909210205, -1.1759999990463257, -0.2648000121116638, 3.9904000759124756, -0.7285000085830688, 0.21400000154972076, 2.7585999965667725, -0.9186000227928162, -2.6767001152038574, 0.9559999704360962, -1.7111999988555908, -3.5197999477386475, 3.153899908065796, -1.8758000135421753, -1.978700041770935, 5.09119987487793, -1.2509000301361084, 0.40939998626708984, 4.840000152587891, -0.4580000042915344, 1.2644000053405762, 2.6477999687194824, -0.6477000117301941, 1.7914999723434448, -0.2651999890804291, 0.18230000138282776, 2.7393999099731445, -0.8429999947547913, -0.30480000376701355, 4.031700134277344, -1.0442999601364136, -1.6080000400543213, 4.352200031280518, -0.6664999723434448, -2.428499937057495, 3.385999917984009, -0.08540000021457672, -1.9459999799728394, 2.0927000045776367, 0.11860000342130661, 1.2022000551223755, 2.488800048828125, -1.136199951171875, 0.33309999108314514, 4.787499904632568, -1.496000051498413, -1.985700011253357, 5.359799861907959, -0.8251000046730042, -3.443700075149536, 3.639400005340576, 0.20970000326633453, -2.5855000019073486, 1.3389999866485596, 0.5782999992370605, -0.6351000070571899, -1.1328999996185303, -1.4190000295639038, 0.062199998646974564, -2.2973999977111816, -1.7039999961853027, -0.4016000032424927, -3.1312999725341797, -2.722100019454956, -1.5500999689102173, -2.7885000705718994, -3.4346001148223877, -2.2374000549316406, -1.6131000518798828, -3.134999990463257, -1.7773000001907349, -0.7753999829292297, -2.118000030517578, 0.9624999761581421, -2.563499927520752, -1.1496000289916992, 0.13349999487400055, -4.047500133514404, -2.959199905395508, -1.910599946975708, -3.4398999214172363, -4.22760009765625, -3.1317999362945557, -1.347499966621399, -3.69320011138916, -2.3122000694274902, 0.1459999978542328, -1.886199951171875 ]

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

445.596

null

KRZ1973

kJ/mol

null

409.458792

kJ/mol

MOPAC_4128/PM7_reference

Tetraphenylmethane

4,128

0

1

c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

Tetraphenylmethane H=93.9 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, 44, 45 ]

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

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

[ 0, 0, 0, 1.5223000049591064, 0, 0, -0.29760000109672546, 0, -1.4930000305175781, -0.6122999787330627, -1.1776000261306763, 0.7458000183105469, -0.6129000186920166, 1.1765999794006348, 0.7465999722480774, 2.2260000705718994, 1.2056000232696533, -0.05739999935030937, 3.6166999340057373, 1.204699993133545, -0.12470000237226486, 4.315299987792969, -0.000699999975040555, -0.15080000460147858, 3.616499900817871, -1.2056000232696533, -0.121799997985363, 2.2256999015808105, -1.2058000564575195, -0.05429999902844429, -0.37630000710487366, -1.2058000564575195, -2.1942999362945557, -0.5831000208854675, -1.2055000066757202, -3.571199893951416, -0.6973999738693237, -0.0005000000237487257, -4.261499881744385, -0.5910000205039978, 1.204699993133545, -3.57069993019104, -0.38420000672340393, 1.2055000066757202, -2.193700075149536, -1.8531999588012695, -1.6884000301361084, 0.3569999933242798, -2.4449000358581543, -2.72189998626709, 1.0785000324249268, -1.8097000122070312, -3.2427000999450684, 2.2039999961853027, -0.5857999920845032, -2.716900110244751, 2.6124000549316406, 0.007300000172108412, -1.684000015258789, 1.8910000324249268, -1.8564000129699707, 1.68340003490448, 0.36090001463890076, -2.4495999813079834, 2.714900016784668, 1.083899974822998, -1.8128999471664429, 3.238100051879883, 2.20740008354187, -0.5860000252723694, 2.7167000770568848, 2.6122000217437744, 0.008700000122189522, 1.6856000423431396, 1.8896000385284424, 1.6877000331878662, 2.15339994430542, -0.061400000005960464, 4.156799793243408, 2.1482999324798584, -0.16329999268054962, 5.400899887084961, -0.0006000000284984708, -0.20239999890327454, 4.155900001525879, -2.1496999263763428, -0.15839999914169312, 1.6877000331878662, -2.153700113296509, -0.05570000037550926, -0.2646999955177307, -2.15339994430542, -1.6674000024795532, -0.6488999724388123, -2.149399995803833, -4.108099937438965, -0.8604000210762024, -0.0010000000474974513, -5.335999965667725, -0.6629999876022339, 2.1486001014709473, -4.106900215148926, -0.2786000072956085, 2.153599977493286, -1.6664999723434448, -2.369999885559082, -1.2717000246047974, -0.5073999762535095, -3.4084999561309814, -3.117500066757202, 0.7648000121116638, -2.2716000080108643, -4.050000190734863, 2.7660999298095703, -0.0934000015258789, -3.1082000732421875, 3.5000998973846436, 0.9535999894142151, -1.2640999555587769, 2.2320001125335693, -2.3742001056671143, 1.2645000219345093, -0.501800000667572, -3.415600061416626, 3.1070001125335693, 0.7731000185012817, -2.276099920272827, 4.043799877166748, 2.770900011062622, -0.09220000356435776, 3.1098999977111816, 3.498300075531006, 0.9571999907493591, 1.2690000534057617, 2.228100061416626 ]

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

392.8776

null

NIST

kJ/mol

null

405.061408

kJ/mol

MOPAC_4129/PM7_reference

Tetraphenyltin

4,129

0

1

c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PULAY", "PM7" ]

Tetraphenyltin H=114.39,0.95 HR=C&P1970

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

[ 50, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.134700059890747, 0, 0, 2.848299980163574, 0, 1.1998000144958496, 4.24370002746582, -0.006099999882280827, 1.2050000429153442, 4.946700096130371, -0.01140000019222498, 0.0026000000070780516, 4.245999813079834, -0.008899999782443047, -1.2008999586105347, 2.850399971008301, -0.002899999963119626, -1.1986000537872314, 2.3341000080108643, 0.006500000134110451, 2.1626999378204346, 4.783899784088135, -0.006300000008195639, 2.148099899291992, 6.033400058746338, -0.01640000008046627, 0.003800000064074993, 4.787799835205078, -0.010300000198185444, -2.1429998874664307, 2.3405001163482666, 0.00419999985024333, -2.1630001068115234, -0.7067999839782715, 0.3790000081062317, 1.9782999753952026, -0.603600025177002, -0.5927000045776367, 2.9751999378204346, -1.0583000183105469, -0.3424000144004822, 4.2708001136779785, -1.6253000497817993, 0.8898000121116638, 4.586699962615967, -1.7359000444412231, 1.8664000034332275, 3.5998001098632812, -1.2796000242233276, 1.6090999841690063, 2.3064000606536865, -0.17030000686645508, -1.5723999738693237, 2.7685000896453857, -0.9711999893188477, -1.1101000308990479, 5.035200119018555, -1.979699969291687, 1.087399959564209, 5.594799995422363, -2.1789000034332275, 2.829699993133545, 3.8382999897003174, -1.3873000144958496, 2.3991000652313232, 1.5607999563217163, -0.7149999737739563, 1.5266000032424927, -1.3095999956130981, -0.17110000550746918, 2.811800003051758, -1.2752000093460083, -0.642300009727478, 3.8134000301361084, -2.125200033187866, -1.6689000129699707, 3.5399999618530273, -3.0257999897003174, -2.2177999019622803, 2.260699987411499, -3.0713000297546387, -1.7411999702453613, 1.2640999555587769, -2.2186999320983887, 0.6376000046730042, 3.066499948501587, -0.5885000228881836, -0.20759999752044678, 4.808700084686279, -2.0859999656677246, -2.0380001068115234, 4.31820011138916, -3.6882998943328857, -3.017699956893921, 2.039299964904785, -3.7727999687194824, -2.194999933242798, 0.2736999988555908, -2.2878000736236572, -0.7131999731063843, -1.8981000185012817, -0.6671000123023987, 0.15440000593662262, -2.8192999362945557, -1.2563999891281128, -0.3086000084877014, -4.057700157165527, -1.7029000520706177, -1.65339994430542, -4.392600059509277, -1.5631999969482422, -2.5281999111175537, -3.4832000732421875, -0.9740999937057495, -2.0580999851226807, -2.2464001178741455, -0.5299999713897705, 1.2157000303268433, -2.596100091934204, -1.38100004196167, 0.38029998540878296, -4.7631001472473145, -2.1600000858306885, -2.0165998935699463, -5.356100082397461, -1.9104000329971313, -3.5782999992370605, -3.7385001182556152, -0.859499990940094, -2.7755000591278076, -1.5652999877929688, -0.06989999860525131 ]

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

478.60776

3.9748

C&P1970

kJ/mol

null

557.14144

kJ/mol

MOPAC_4130/PM7_reference

Tetrapropyl 1,2,4,5-benzene tetracarboxylate

4,130

0

1

CCCOC(=O)c1cc(C(=O)OCCC)c(cc1C(=O)OCCC)C(=O)OCCC

3.1.0

CCCOC(=O)c1cc(C(=O)OCCC)c(C(=O)OCCC)cc1C(=O)OCCC

2024.03.5

CCCOC(=O)C1=CC(=C(C=C1C(=O)OCCC)C(=O)OCCC)C(=O)OCCC

20240905

[ "PM7" ]

Tetrapropyl 1,2,4,5-benzene tetracarboxylate H=-370 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 ]

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

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

[ -0.00009999999747378752, 0.010599999688565731, -0.003800000064074993, 1.3941999673843384, 0.007400000002235174, -0.005100000184029341, 2.103300094604492, 1.2086999416351318, 0.0027000000700354576, 1.4287999868392944, 2.4289000034332275, -0.019099999219179153, 0.03449999913573265, 2.4321999549865723, -0.03060000017285347, -0.6747000217437744, 1.2309999465942383, -0.007699999958276749, -2.1591999530792236, 1.2091000080108643, 0.0215000007301569, -2.5957999229431152, 2.0920000076293945, 0.9466000199317932, -4.020500183105469, 2.2255001068115234, 1.0779999494552612, -4.1809000968933105, 3.263000011444092, 2.1875998973846436, -5.661499977111816, 3.507999897003174, 2.4576001167297363, -0.6661999821662903, 3.741300106048584, -0.07490000128746033, -1.61489999294281, 3.700000047683716, -1.0363999605178833, -2.4154999256134033, 4.882999897003174, -1.1936999559402466, -3.3557000160217285, 4.525199890136719, -2.342900037765503, -4.2916998863220215, 5.693299770355225, -2.632499933242798, 2.094099998474121, -1.3026000261306763, -0.02459999918937683, 3.0481998920440674, -1.2768000364303589, -0.9814000129699707, 3.843400001525879, -2.4651999473571777, -1.1211999654769897, 4.780200004577637, -2.1308999061584473, -2.280400037765503, 5.693699836730957, -3.3169000148773193, -2.5699000358581543, 3.587599992752075, 1.2305999994277954, 0.041999999433755875, 4.016900062561035, 0.36390000581741333, 0.9855999946594238, 5.440499782562256, 0.23240000009536743, 1.1306999921798706, 5.591300010681152, -0.794700026512146, 2.251199960708618, 7.069200038909912, -1.0326000452041626, 2.5408999919891357, 1.8544000387191772, -2.2674999237060547, 0.6517000198364258, 4.322000026702881, 1.9228999614715576, -0.6118999719619751, -0.4311999976634979, 4.716000080108643, 0.5889000296592712, -2.8886001110076904, 0.5047000050544739, -0.6248000264167786, -0.5594000220298767, -0.9319000244140625, 0, 1.9881999492645264, 3.3715999126434326, -0.02710000053048134, -4.445700168609619, 1.2415000200271606, 1.340399980545044, -4.431000232696533, 2.559799909591675, 0.10980000346899033, -3.6707000732421875, 4.2058000564575195, 1.9068000316619873, -3.6644999980926514, 2.9177000522613525, 3.1059999465942383, -5.798900127410889, 4.247399806976318, 3.256200075149536, -6.172599792480469, 2.5908000469207764, 2.7739999294281006, -6.1793999671936035, 3.8882999420166016, 1.569599986076355, -1.750100016593933, 5.7322001457214355, -1.4257999658584595, -2.9449000358581543, 5.075900077819824, -0.24500000476837158, -3.931999921798706, 3.6117000579833984, -2.0941998958587646, -2.767699956893921, 4.259300231933594, -3.2444000244140625, -4.97130012512207, 5.455699920654297, -3.4602999687194824, -3.7381999492645264, 6.59630012512207, -2.9173998832702637, -4.911399841308594, 5.943999767303467, -1.763700008392334, 3.1744000911712646, -3.3162999153137207, -1.3359999656677246, 4.3755998611450195, -2.6435000896453857, -0.1712000072002411, 5.373899936676025, -1.2259000539779663, -2.04259991645813, 4.188899993896484, -1.861299991607666, -3.178800106048584, 6.3703999519348145, -3.096100091934204, -3.4047000408172607, 5.122700214385986, -4.211900234222412, -2.844599962234497, 6.315899848937988, -3.572499990463257, -1.7044999599456787, 5.862400054931641, 1.2192000150680542, 1.3876999616622925, 5.860300064086914, -0.11050000041723251, 0.1695999950170517, 5.087399959564209, -1.7416000366210938, 1.9728000164031982, 5.062900066375732, -0.4429999887943268, 3.1605000495910645, 7.199699878692627, -1.766800045967102, 3.3457000255584717, 7.573299884796143, -0.11180000007152557, 2.858099937438965, 7.599299907684326, -1.4164999723434448, 1.6615999937057495 ]

[ 1, 6, 2, 1, 2, 1, 1, 31, 1, 2, 17, 1, 2, 3, 2, 3, 4, 1, 3, 22, 1, 4, 5, 2, 4, 32, 1, 5, 12, 1, 5, 6, 1, 6, 7, 1, 7, 30, 2, 7, 8, 1, 8, 9, 1, 9, 34, 1, 9, 33, 1, 9, 10, 1, 10, 35, 1, 10, 11, 1, 10, 36, 1, 11, 39, 1, 11, 38, 1, 11, 37, 1, 12, 13, 1, 12, 29, 2, 13, 14, 1, 14, 15, 1, 14, 40, 1, 14, 41, 1, 15, 43, 1, 15, 16, 1, 15, 42, 1, 16, 44, 1, 16, 45, 1, 16, 46, 1, 17, 18, 1, 17, 27, 2, 18, 19, 1, 19, 20, 1, 19, 47, 1, 19, 48, 1, 20, 50, 1, 20, 21, 1, 20, 49, 1, 21, 51, 1, 21, 52, 1, 21, 53, 1, 22, 28, 2, 22, 23, 1, 23, 24, 1, 24, 55, 1, 24, 54, 1, 24, 25, 1, 25, 56, 1, 25, 26, 1, 25, 57, 1, 26, 60, 1, 26, 59, 1, 26, 58, 1 ]

-1,548.08

null

NIST

kJ/mol

null

-1,497.775768

kJ/mol

MOPAC_4131/PM7_reference

Tetrapropylgermanium

4,131

0

1

CCC[Ge](CCC)(CCC)CCC

3.1.0

CCC[Ge](CCC)(CCC)CCC

2024.03.5

CCC[Ge](CCC)(CCC)CCC

20240905

[ "PM7" ]

Tetrapropylgermanium H=-54.2 HR=KRZ1973

[ 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 ]

[ 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5169999599456787, 0, 0, 2.188699960708618, 0, 1.8415000438690186, 4.1371002197265625, -0.2214999943971634, 1.8098000288009644, 4.785099983215332, 0.9897000193595886, 1.166599988937378, 1.3904999494552612, -1.4746999740600586, 2.8575000762939453, 1.6145000457763672, -2.7862000465393066, 2.129199981689453, 1.7151000499725342, 1.6996999979019165, 2.6972999572753906, 2.371999979019165, 1.794600009918213, 4.061200141906738, 6.308700084686279, 0.8273000121116638, 1.1389000415802002, 4.520400047302246, 1.9151999950408936, 1.7166999578475952, 4.408299922943115, 1.1353000402450562, 0.1347000002861023, 4.354899883270264, -1.1461999416351318, 1.2592999935150146, 4.4720001220703125, -0.3677000105381012, 2.845099925994873, 1.9290000200271606, -0.8851000070571899, -0.5024999976158142, 1.9283000230789185, 0.886900007724762, -0.49970000982284546, -0.5335000157356262, -0.004000000189989805, -1.4365999698638916, -0.3926999866962433, 0.8845999836921692, 0.5397999882698059, -0.39250001311302185, -0.8830000162124634, 0.5437999963760376, 0.9847999811172485, -3.944000005722046, 2.91129994392395, 2.6967999935150146, -2.977799892425537, 1.988800048828125, 1.180999994277954, -2.7481000423431396, 1.1095000505447388, 0.3231000006198883, -1.2503000497817993, 2.9837000370025635, 1.8478000164031982, -1.4737999439239502, 3.8557000160217285, 2.0153000354766846, 3.125200033187866, 4.732600212097168, 3.47379994392395, 1.707200050354004, 3.973299980163574, 2.0543999671936035, 0.9539999961853027, 4.70959997177124, 0.6198999881744385, 1.7418999671936035, 2.763200044631958, 2.0364999771118164, 2.5083000659942627, 2.0278000831604004, 6.7906999588012695, 1.697100043296814, 0.6807000041007996, 6.605100154876709, -0.0568000003695488, 0.5641999840736389, 6.716700077056885, 0.7168999910354614, 2.149399995803833, -1.6282999515533447, -0.008700000122189522, -1.45169997215271, -0.19110000133514404, -0.886900007724762, -1.9871000051498413, -0.19830000400543213, 0.8804000020027161, -1.9889999628067017, 1.1378999948501587, -4.8983001708984375, 2.3966000080108643, -0.09449999779462814, -3.802999973297119, 3.0329999923706055, 1.4214999675750732, -4.033400058746338, 3.911900043487549, 2.485300064086914, 3.2095000743865967, 5.7179999351501465, 0.9333999752998352, 3.224100112915039, 4.8719000816345215, 2.350600004196167, 3.9776999950408936, 4.131999969482422 ]

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

-226.7728

null

KRZ1973

kJ/mol

null

-299.679

kJ/mol

MOPAC_4132/PM7_reference

Thallium (+++)

4,132

3

1

[Tl+3]

3.1.0

[Tl]

2024.03.5

[Tl]

20240905

[ "CHARGE=3", "PM7" ]

Thallium (+++) H=1347.8 HR=WEPS1982

[ 1 ]

[ 81 ]

[ "Tl" ]

[ 0, 0, 0 ]

[]

5,639.1952

null

WEPS1982

kJ/mol

null

5,684.796616

kJ/mol

MOPAC_4133/PM7_reference

Thallium bromide, cation

4,133

1

2

[Br].[Tl+]

3.1.0

Br.[Tl]

2024.03.5

[Br].[Tl]

20240905

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

Thallium bromide, cation H=203.3 HR=WEPS1982

[ 1, 2 ]

[ 81, 35 ]

[ "Tl", "Br" ]

[ 0, 0, 0, 6.993800163269043, 0, 0 ]

[]

850.6072

null

WEPS1982

kJ/mol

null

885.66912

kJ/mol

MOPAC_4134/PM7_reference

Thallium bromide

4,134

0

1

Br[Tl]

3.1.0

Br[Tl]

2024.03.5

Br[Tl]

20240905

[ "GEO-OK", "PM7" ]

Thallium bromide H=-9.0 HR=WEPS1982 D=4.493 DR=MCC1974

[ 1, 2 ]

[ 81, 35 ]

[ "Tl", "Br" ]

[ 0, 0, 0, 2.5494000911712646, 0, 0 ]

[ 1, 2, 1 ]

-37.656

null

WEPS1982

kJ/mol

null

4.493

MCC1974

D

-3.70284

kJ/mol

MOPAC_4135/PM7_reference

Thallium chloride dimer

4,135

0

1

Cl[Tl]Cl.[Tl]

3.1.0

Cl[Tl]Cl.[Tl]

2024.03.5

Cl[Tl]Cl.[Tl]

20240905

[ "KING", "PM7" ]

Thallium chloride dimer H=-49.4 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 81, 17, 81, 17 ]

[ "Tl", "Cl", "Tl", "Cl" ]

[ 0, 0, 0, 2.476599931716919, 0, 0, 2.8619000911712646, 0, 2.44950008392334, 0.382999986410141, -0.009200000204145908, 2.4486000537872314 ]

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

-206.6896

null

WEPS1982

kJ/mol

null

-288.185552

kJ/mol

MOPAC_4136/PM7_reference

Thallium chloride, cation

4,136

1

2

Cl[Tl+]

3.1.0

Cl[Tl]

2024.03.5

Cl[Tl]

20240905

[ "GEO-OK", "CHARGE=1", "FIELD=(0.1,0.2,0.3)", "PM7" ]

Thallium chloride, cation H=209.0 HR=WEPS1982

[ 1, 2 ]

[ 81, 17 ]

[ "Tl", "Cl" ]

[ 0, 0, 0, 2.672600030899048, 0, 0 ]

[ 1, 2, 1 ]

874.456

null

WEPS1982

kJ/mol

null

889.238072

kJ/mol

MOPAC_4137/PM7_reference

Thallium chloride

4,137

0

1

Cl[Tl]

3.1.0

Cl[Tl]

2024.03.5

Cl[Tl]

20240905

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

Thallium chloride H=-16.2 HR=WEPS1982 IA=9.894 IR=LLNBS82 D=4.54 DR=MCC1974

[ 1, 2 ]

[ 81, 17 ]

[ "Tl", "Cl" ]

[ 0, 0, 0, 2.357100009918213, 0, 0 ]

[ 1, 2, 1 ]

-67.7808

null

WEPS1982

kJ/mol

9.894

null

LLNBS82

eV

null

4.54

MCC1974

D

-86.295

kJ/mol

MOPAC_4138/PM7_reference

Thallium cyclopentadienyl

4,138

0

1

C1=CC2[CH]C1[Tl]2

3.1.0

C1=CC2[CH-]C1[Tl]2

2024.03.5

C1=CC2[CH]C1[Tl]2

20240905

[ "PM7" ]

Thallium cyclopentadienyl H=43.5 HR=PW91D

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

[ 6, 81, 6, 6, 6, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.4421000480651855, 0, 0, 1.0928000211715698, 2.0329999923706055, 0, 0.420199990272522, 0.2741999924182892, -1.335800051689148, 1.0917999744415283, 1.5332000255584717, -1.3359999656677246, -0.6011000275611877, -0.8313000202178955, 0.31049999594688416, 0.18930000066757202, 1.2101000547409058, 1.8651000261306763, 1.4529000520706177, 2.992300033569336, 0.3125, 0.19050000607967377, -0.31610000133514404, -2.200200080871582, 1.4503999948501587, 2.053100109100342, -2.2018001079559326, 0.4180999994277954, 1.0851000547409058, 0.8259999752044678 ]

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

182.004

null

PW91D

kJ/mol

null

215.902768

kJ/mol

MOPAC_4139/PM7_reference

Thallium fluoride

4,139

0

1

F[Tl]

3.1.0

F[Tl]

2024.03.5

F[Tl]

20240905

[ "PM7" ]

Thallium fluoride IA=10.8 IR=LLNBS82

[ 1, 2 ]

[ 81, 9 ]

[ "Tl", "F" ]

[ 0, 0, 0, 1.955899953842163, 0, 0 ]

[ 1, 2, 1 ]

null

10.8

null

LLNBS82

eV

null

-175.033456

kJ/mol

MOPAC_4140/PM7_reference

Thallium iodide

4,140

0

1

I[Tl]

3.1.0

I[Tl]

2024.03.5

I[Tl]

20240905

[ "GEO-OK", "PM7" ]

Thallium iodide H=1.7 HR=WEPS1982 I=8.47 IR=LLNBS82 D=4.607 DR=MCC1974

[ 1, 2 ]

[ 81, 53 ]

[ "Tl", "I" ]

[ 0, 0, 0, 2.9358999729156494, 0, 0 ]

[ 1, 2, 1 ]

7.1128

null

WEPS1982

kJ/mol

8.47

null

LLNBS82

eV

null

4.607

MCC1974

D

75.768056

kJ/mol

MOPAC_4141/PM7_reference

Thallium tris-8-quinolinol

4,141

0

1

O=C1C=C[CH]C2=CC=CN([C]12)[Tl](N1[CH]C=CC2=C1C(=O)C=C[CH]2)N1C=CC=C2[C]1C(=O)C=C[CH]2

3.1.0

O=C1C=C[CH-]C2=CC=CN([Tl](N3[CH-]C=Cc4[cH-]ccc(=O)c43)N3C=CC=C4[CH-]C=CC(=O)[C-]43)[C-]12

2024.03.5

C1=CC(=O)C2=C(C=C[CH]N2[Tl](N3C=CC=C4[CH]C=CC(=O)[C]43)N5C=CC=C6[CH]C=CC(=O)[C]65)[CH]1

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Thallium tris-8-quinolinol H=71.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 ]

[ 81, 8, 7, 8, 7, 8, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.277100086212158, 0, 0, 0.5277000069618225, 0, -2.156599998474121, -0.5304999947547913, 0.388700008392334, 2.180000066757202, 0.03460000082850456, 2.213399887084961, 0.1712000072002411, -0.3698999881744385, -2.2351999282836914, -0.2281000018119812, -2.1886000633239746, -0.1467999964952469, -0.3431999981403351, -0.30970001220703125, -0.039400000125169754, -3.1777000427246094, 2.744499921798706, -0.0284000001847744, -1.1866999864578247, 4.135300159454346, -0.0478999987244606, -1.402899980545044, 4.651800155639648, -0.07940000295639038, -2.6916000843048096, 3.8292999267578125, -0.09520000219345093, -3.813800096511841, 1.9235999584197998, -0.15690000355243683, -5.763800144195557, -0.5490000247955322, -0.133200004696846, -5.3317999839782715, -1.3880000114440918, -0.03579999879002571, -2.9828999042510986, 4.789899826049805, -0.046300001442432404, -0.5349000096321106, 5.736299991607666, -0.09640000015497208, -2.827500104904175, 4.260700225830078, -0.12720000743865967, -4.807400226593018, -0.28450000286102295, 2.6363000869750977, 1.4301999807357788, -0.31619998812675476, 4.01609992980957, 1.7626999616622925, 0.02329999953508377, 4.939799785614014, 0.723800003528595, 0.35690000653266907, 4.479800224304199, -0.5199999809265137, 0.35370001196861267, 3.0755999088287354, -0.7771000266075134, -0.5738000273704529, 1.636199951171875, 2.4398999214172363, -0.9157999753952026, 2.085400104522705, 3.7295000553131104, -0.957099974155426, 3.4428000450134277, 4.018499851226807, -0.663100004196167, 4.40880012512207, 3.060499906539917, 0.015300000086426735, 6.005099773406982, 0.9537000060081482, 0.6319000124931335, 5.156000137329102, -1.3264000415802002, 0.6255000233650208, 2.699700117111206, -1.7700999975204468, -1.1368999481201172, 1.3415000438690186, 4.490699768066406, -1.2240999937057495, 3.7616000175476074, 5.029399871826172, -0.6951000094413757, 5.460899829864502, 3.3178000450134277, -2.5968000888824463, -1.4387999773025513, -0.5133000016212463, -3.961899995803833, -1.7620999813079834, -0.7314000129699707, -4.890500068664551, -0.673799991607666, -0.7427999973297119, -4.448500156402588, 0.6061000227928162, -0.5503000020980835, -3.0566000938415527, 0.8490999937057495, -0.3483999967575073, -1.5997999906539917, -2.490299940109253, -0.44589999318122864, -2.0311999320983887, -3.8166000843048096, -0.637499988079071, -3.3712000846862793, -4.098800182342529, -0.8671000003814697, -4.336999893188477, -3.0980000495910645, -0.9157999753952026, -5.946100234985352, -0.8938999772071838, -0.8999000191688538, -5.13129997253418, 1.4526000022888184, -0.5414000153541565, -2.6963000297546387, 1.8710999488830566, -0.18520000576972961, -1.2893999814987183, -4.609899997711182, -0.5913000106811523, -3.676500082015991, -5.138599872589111, -1.01010000705719, -5.3765997886657715, -3.3494999408721924, -1.0889999866485596, 1.8792999982833862, -0.02889999933540821, -2.351099967956543, 2.4386000633239746, -0.07779999822378159, -3.6552000045776367, 1.520900011062622, -0.1120000034570694, -4.752200126647949, 0.17329999804496765, -0.0966000035405159, -4.519499778747559 ]

[ 1, 3, 1, 1, 7, 1, 1, 5, 1, 2, 9, 2, 3, 8, 1, 3, 49, 1, 4, 24, 2, 5, 23, 1, 5, 19, 1, 6, 39, 2, 7, 34, 1, 7, 38, 1, 8, 52, 1, 8, 15, 1, 9, 49, 1, 9, 10, 1, 10, 11, 2, 10, 16, 1, 11, 12, 1, 11, 17, 1, 12, 18, 1, 12, 50, 1, 13, 51, 1, 14, 52, 1, 19, 20, 1, 19, 24, 1, 20, 21, 2, 20, 27, 1, 21, 22, 1, 21, 28, 1, 22, 29, 1, 22, 23, 2, 23, 30, 1, 24, 25, 1, 25, 26, 2, 25, 31, 1, 26, 27, 1, 26, 32, 1, 27, 33, 1, 34, 35, 1, 34, 39, 1, 35, 42, 1, 35, 36, 2, 36, 43, 1, 36, 37, 1, 37, 44, 1, 37, 38, 2, 38, 45, 1, 39, 40, 1, 40, 41, 2, 40, 46, 1, 41, 47, 1, 41, 42, 1, 42, 48, 1, 49, 50, 2, 50, 51, 1, 51, 52, 2 ]

297.064

null

PW91D

kJ/mol

null

409.245408

kJ/mol

MOPAC_4142/PM7_reference

Thallium(III) tris-acetate

4,142

0

1

CC(=O)O[Tl](OC(=O)C)OC(=O)C

3.1.0

CC(=O)O[Tl](OC(C)=O)OC(C)=O

2024.03.5

CC(=O)O[Tl](OC(=O)C)OC(=O)C

20240905

[ "PM7" ]

Thallium(III) tris-acetate H=-232.9 HR=PW91D

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

[ 81, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.312000036239624, 0, 0, 1.3034000396728516, 0, 1.9142999649047852, -1.4177000522613525, -1.7573000192642212, 0.5034000277519226, -0.41449999809265137, -1.784600019454956, -1.4140000343322754, -0.41029998660087585, 1.7480000257492065, -1.4621000289916992, -1.375499963760376, 1.7984999418258667, 0.4733000099658966, -1.1818000078201294, 2.3454999923706055, -0.6532999873161316, -1.8280999660491943, 3.6350998878479004, -1.0125999450683594, 2.391700029373169, -0.00009999999747378752, 1.2652000188827515, 3.7065999507904053, 0.003000000026077032, 1.958899974822998, -1.2127000093460083, -2.341900110244751, -0.6025999784469604, -1.876099944114685, -3.631500005722046, -0.9301000237464905, -2.545799970626831, 3.960700035095215, -0.24240000545978546, -1.072700023651123, 4.429999828338623, -1.1318000555038452, -2.3640999794006348, 3.5541999340057373, -1.9729000329971313, 3.8828001022338867, 0.9735999703407288, 2.4528000354766846, 3.7423999309539795, -0.7696999907493591, 2.7446000576019287, 4.537899971008301, -0.17579999566078186, 1.2582000494003296, -2.8966000080108643, -3.6749000549316406, -0.5159000158309937, -1.3121999502182007, -4.475599765777588, -0.49790000915527344, -1.9330999851226807, -3.7932000160217285, -2.018699884414673 ]

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

-974.4536

null

PW91D

kJ/mol

null

-961.558512

kJ/mol

MOPAC_4143/PM7_reference

Thallium(III)(EDTA)

4,143

-1

1

[O]C(=O)CN1CC[N]2(CC(=O)[O])CC(=O)O[Tl-]2OC(=O)C1

3.1.0

O=C([O-])CN1CC[N+]2(CC(=O)[O-])CC(=O)O[Tl]2OC(=O)C1

2024.03.5

C1C[N]2(CC(=O)[O])CC(=O)O[Tl]2OC(=O)CN1CC(=O)[O]

20240905

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

Thallium(III)(EDTA) H=-318.9 HR=PW91D

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

[ 81, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.275599956512451, 0, 0, 0.3702999949455261, 0, -2.2446000576019287, 0.5209000110626221, -0.4602000117301941, 2.1428000926971436, 0.25369998812675476, -2.2216999530792236, -0.534500002861023, 0.5764999985694885, 2.218899965286255, -0.18240000307559967, -0.5523999929428101, 1.0460000038146973, -2.7323999404907227, 1.80239999294281, 0.35019999742507935, -2.4412999153137207, 2.703900098800659, -0.3440000116825104, -1.382200002670288, -1.952299952507019, 0.8761000037193298, -2.073499917984009, -2.9219000339508057, 1.1568000316619873, -2.752700090408325, 0.44760000705718994, -2.4433999061584473, -1.770900011062622, 0.9333000183105469, -3.4595000743865967, -2.238800048828125, 2.1568000316619873, 0.06069999933242798, -3.4535999298095703, 3.7592999935150146, -0.049400001764297485, -1.5658999681472778, 1.7294000387191772, -0.8813999891281128, 2.260999917984009, 2.2416999340057373, -1.1663000583648682, 3.327199935913086, 1.8257999420166016, 2.4474000930786133, -0.13850000500679016, 2.3689000606536865, 3.4765000343322754, -0.5041000247001648, 1.9293999671936035, 1.4592000246047974, -2.372299909591675, 2.6614999771118164, -1.4526000022888184, -1.5230000019073486, 2.7499001026153564, 1.3301000595092773, 0.4293000102043152, 0.030700000002980232, -1.332800030708313, -2.780100107192993, 2.60509991645813, -1.0506000518798828, 0.9854999780654907, -2.030600070953369, 0.4607999920845032, -0.8597999811172485, 2.7216999530792236, 1.4214999675750732, 1.5400999784469604, 3.7943999767303467, 1.5347000360488892, 0.125, 0.5022000074386597, -1.537500023841858, -3.7602999210357666, -1.0693000555038452, -1.4305000305175781, -2.932300090789795, 2.3803999423980713, -2.0685999393463135, 0.5756000280380249, 3.6723999977111816, -1.0461000204086304, 1.2790000438690186, -0.1859000027179718, 2.0657999515533447, -2.448499917984009, -0.6692000031471252, 1.0369999408721924, -3.8329999446868896 ]

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

-1,334.2776

null

PW91D

kJ/mol

null

-1,297.43748

kJ/mol

MOPAC_4144/PM7_reference

Thallium, atom

4,144

0

2

[Tl]

3.1.0

[Tl]

2024.03.5

[Tl]

20240905

[ "OPEN(3,4)", "MECI", "PM7" ]

Thallium, atom H=43.55 HR=CRC

[ 1 ]

[ 81 ]

[ "Tl" ]

[ 0, 0, 0 ]

[]

182.2132

null

CRC

kJ/mol

null

173.882856

kJ/mol

MOPAC_4145/PM7_reference

Thallium, cation

4,145

1

[Tl+]

3.1.0

[Tl]

2024.03.5

[Tl]

20240905

[ "CHARGE=1", "PM7" ]

Thallium, cation H=184.4 HR=MOORE

[ 1 ]

[ 81 ]

[ "Tl" ]

[ 0, 0, 0 ]

[]

771.5296

null

MOORE

kJ/mol

null

784.759408

kJ/mol

MOPAC_4146/PM7_reference

Thallium, dication

4,146

2

[Tl+2]

3.1.0

[Tl]

2024.03.5

[Tl]

20240905

[ "CHARGE=2", "PM7" ]

Thallium, dication H=658.4 HR=WEPS1982

[ 1 ]

[ 81 ]

[ "Tl" ]

[ 0, 0, 0 ]

[]

2,754.7456

null

WEPS1982

kJ/mol

null

2,682.931424

kJ/mol

MOPAC_4147/PM7_reference

Thiacyclohexane

4,147

0

1

C1CCCSC1

3.1.0

C1CCSCC1

2024.03.5

C1CCSCC1

20240905

[ "PM7" ]

Thiacyclohexane H=-15.12,0.18 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.5236999988555908, 0, 0, 2.105299949645996, 0, 1.4205000400543213, 1.7604999542236328, -1.2811000347137451, 2.191699981689453, 0.2644999921321869, -1.4138000011444092, 2.4447999000549316, -0.6791999936103821, -1.4615999460220337, 0.8729000091552734, -0.3977000117301941, -0.03290000185370445, -1.0318000316619873, -0.39480000734329224, 0.921500027179718, 0.46389999985694885, 1.892899990081787, 0.8902999758720398, -0.5490000247955322, 1.9133000373840332, -0.8725000023841858, -0.5640000104904175, 3.2065000534057617, 0.10639999806880951, 1.3645000457763672, 1.746999979019165, 0.8873999714851379, 1.9759000539779663, 2.2985000610351562, -1.2813999652862549, 3.162400007247925, 2.147599935531616, -2.164799928665161, 1.6442999839782715, 0.03229999914765358, -2.3508999347686768, 2.984299898147583, -0.10660000145435333, -0.5835999846458435, 3.071500062942505 ]

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

-63.26208

0.75312

C&P1970

kJ/mol

null

-66.550704

kJ/mol

MOPAC_4148/PM7_reference

Thietane

4,148

0

1

C1CCS1

3.1.0

C1CSC1

2024.03.5

C1CSC1

20240905

[ "PM7" ]

Thietane H=4.4 HR=NIST I=8.65 IR=GSL1979 S=68.12 CP=16.32

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

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

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

[ 0, 0, 0, 2.437000036239624, 0, 0, 1.4391000270843506, 0, -1.1689000129699707, 1.4392000436782837, -0.0005000000237487257, 1.1687999963760376, 3.099100112915039, 0.8806999921798706, -0.00019999999494757503, 3.0994999408721924, -0.8805000185966492, -0.000699999975040555, 1.4816999435424805, -0.8870999813079834, -1.809000015258789, 1.481600046157837, 0.8866999745368958, -1.809499979019165, 1.4816999435424805, -0.8877999782562256, 1.8085999488830566, 1.481600046157837, 0.8859000205993652, 1.8099000453948975 ]

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

18.4096

null

NIST

kJ/mol

8.65

null

GSL1979

eV

285.01408

J/mol/K

68.28288

J/mol/K

null

24.304856

kJ/mol

MOPAC_4149/PM7_reference

Thiirane

4,149

0

1

S1CC1

3.1.0

C1CS1

2024.03.5

C1CS1

20240905

[ "PM7" ]

Thiirane I=8.87 H=19.7 HR=C&P1970 IR=RDSH1977

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

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

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

[ 0, 0, 0, 1.8524999618530273, 0, 0, 0.5950000286102295, 0, -1.3624000549316406, -0.5030999779701233, 0.8938999772071838, 0.37049999833106995, -0.5027999877929688, -0.8939999938011169, 0.37040001153945923, 0.524399995803833, -0.8938999772071838, -1.9823999404907227, 0.5242999792098999, 0.8937000036239624, -1.982699990272522 ]

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

82.4248

null

C&P1970

kJ/mol

8.87

null

RDSH1977

eV

null

98.88884

kJ/mol

MOPAC_4150/PM7_reference

Thiocarbonyl difluoride

4,150

0

1

FC(=S)F

3.1.0

FC(F)=S

2024.03.5

C(=S)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Thiocarbonyl difluoride I=10.46 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 16, 6, 9, 9 ]

[ "S", "C", "F", "F" ]

[ 0, 0, 0, 1.5878000259399414, 0, 0, 2.3970999717712402, 0, 1.0338000059127808, 2.3970999717712402, 0, -1.0338000059127808 ]

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

null

10.46

null

LLNBS82

eV

null

-279.357312

kJ/mol

MOPAC_4151/PM7_reference

Thiocarbonyl selenide

4,151

0

1

[Se]C#[S]

3.1.0

[S+]#C[SeH]

2024.03.5

C(#[S])[Se]

20240905

[ "PULAY", "PM7" ]

Thiocarbonyl selenide D=0.031 DR=MCC1974

[ 1, 2, 3 ]

[ 16, 6, 34 ]

[ "S", "C", "Se" ]

[ 0, 0, 0, 1.5338000059127808, 0, 0, 3.228300094604492, 0, 0 ]

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

null

0.031

MCC1974

D

244.487856

kJ/mol

MOPAC_4152/PM7_reference

Thioethanol

4,152

0

1

CCS

3.1.0

CCS

2024.03.5

CCS

20240905

[ "PM7" ]

Thioethanol I=9.21 D=1.52 H=-11.0 HR=C&P1970 IR=OHB1956 DR=MCC1974 S=70.79 CP=17.71

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

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

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

[ 0, 0, 0, 1.5182000398635864, 0, 0, 1.9394999742507935, 0, 1.0152000188827515, 1.937600016593933, -0.8693000078201294, -0.5260999798774719, 1.9083000421524048, 0.8949999809265137, -0.5048999786376953, -0.3928000032901764, 0.9041000008583069, 0.4986000061035156, -0.3928000032901764, -0.0010999999940395355, -1.0324000120162964, -0.5999000072479248, -1.5029000043869019, 0.8881999850273132, -1.919600009918213, -1.3121999502182007, 0.7817999720573425 ]

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

-46.024

null

C&P1970

kJ/mol

9.21

null

OHB1956

eV

296.18536

J/mol/K

74.09864

J/mol/K

1.52

MCC1974

D

-44.952896

kJ/mol

MOPAC_4153/PM7_reference

Thioformaldehyde

4,153

0

1

C=S

3.1.0

C=S

2024.03.5

C=S

20240905

[ "PM7" ]

Thioformaldehyde D=1.65 I=9.34 IR=SRB1976 DR=MCC1963 H=24.3 HR=GZ1989

[ 1, 2, 3, 4 ]

[ 16, 6, 1, 1 ]

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

[ 0, 0, 0, 1.5733000040054321, 0, 0, 2.1863999366760254, 0, 0.8981000185012817, 2.186199903488159, 0, -0.8982999920845032 ]

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

101.6712

null

GZ1989

kJ/mol

9.34

null

SRB1976

eV

null

1.65

MCC1963

D

141.887808

kJ/mol

MOPAC_4154/PM7_reference

Thioketene, H2CCS

4,154

0

1

[CH2]C#[S]

3.1.0

[CH2-]C#[S+]

2024.03.5

[CH2]C#[S]

20240905

[ "SYMMETRY", "PM7" ]

Thioketene, H2CCS I=8.89 IR=BSBR1977

[ 1, 2, 3, 4, 5 ]

[ 16, 6, 6, 1, 1 ]

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

[ 0, 0, 0, 1.5118000507354736, 0, 0, 2.817699909210205, 0, 0, 3.424499988555908, -0.8963000178337097, 0, 3.424499988555908, 0.8963000178337097, 0 ]

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

null

8.89

null

BSBR1977

eV

null

179.372264

kJ/mol

MOPAC_4155/PM7_reference

Thiolacetic acid

4,155

0

1

CC(=O)S

3.1.0

CC(=O)S

2024.03.5

CC(=O)S

20240905

[ "PM7" ]

Thiolacetic acid H=-43.5 I=9.7 IR=LLNBS82 HR=BCGH1969

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

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

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

[ 0, 0, 0, 1.4866000413894653, 0, 0, 2.253999948501587, 0, 1.6512999534606934, 3.5446999073028564, 0.001500000013038516, 1.2819000482559204, 2.1698999404907227, 0.002099999925121665, -0.9825999736785889, -0.46970000863075256, -0.004000000189989805, 0.9934999942779541, -0.38519999384880066, -0.8810999989509583, -0.5437999963760376, -0.38499999046325684, 0.8855999708175659, -0.5364999771118164 ]

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

-182.004

null

BCGH1969

kJ/mol

9.7

null

LLNBS82

eV

null

-193.062312

kJ/mol

MOPAC_4156/PM7_reference

Thiomethanol

4,156

0

1

CS

3.1.0

CS

2024.03.5

CS

20240905

[ "SYMMETRY", "PM7" ]

Thiomethanol D=1.52 I=9.44 IR=RDSH1977 H=-5.4 HR=C&P1970 DR=MCC1974 S=60.99 CP=12.02

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

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

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

[ 0, 0, 0, 1.8203999996185303, 0, 0, 2.234499931335449, 1.013700008392334, 0, 2.2360000610351562, -0.5461999773979187, 0.8550999760627747, 2.166100025177002, -0.5001000165939331, -0.9125000238418579, -0.22529999911785126, 0.6309000253677368, 1.1589000225067139 ]

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

-22.5936

null

C&P1970

kJ/mol

9.44

null

RDSH1977

eV

255.18216

J/mol/K

50.29168

J/mol/K

1.52

MCC1974

D

-21.698224

kJ/mol

MOPAC_4157/PM7_reference

Thionyl chloride

4,157

0

1

ClS(=O)Cl

3.1.0

O=[S+2](Cl)Cl

2024.03.5

O=S(Cl)Cl

20240905

[ "PM7" ]

Thionyl chloride H=-50.8 HR=WEPH1968 I=11.1 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 16, 8, 17, 17 ]

[ "S", "O", "Cl", "Cl" ]

[ 0, 0, 0, 1.4397000074386597, 0, 0, -0.663100004196167, 0, -1.9539999961853027, -0.6620000004768372, -1.889799952507019, 0.4984000027179718 ]

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

-212.5472

null

WEPH1968

kJ/mol

11.1

null

LLNBS82

eV

null

-191.928448

kJ/mol

MOPAC_4158/PM7_reference

Thionyl fluoride

4,158

0

1

FS(=O)F

3.1.0

O=[S+2](F)F

2024.03.5

O=S(F)F

20240905

[ "PM7" ]

Thionyl fluoride H=-130.0 HR=JANAF86 I=12.58 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 16, 8, 9, 9 ]

[ "S", "O", "F", "F" ]

[ 0, 0, 0, 1.4377000331878662, 0, 0, -0.46459999680519104, 0, -1.5024000406265259, -0.46399998664855957, -1.4905999898910522, 0.18930000066757202 ]

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

-543.92

null

JANAF86

kJ/mol

12.58

null

LLNBS82

eV

null

-534.489264

kJ/mol

MOPAC_4159/PM7_reference

Thiophene

4,159

0

1

c1cccs1

3.1.0

c1ccsc1

2024.03.5

C1=CSC=C1

20240905

[ "PM7" ]

Thiophene I=8.95 D=0.53 H=27.6 HR=C&P1970 IR=RDSH1977 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.738800048828125, 0, 0, -0.0771000012755394, 0, -1.7372000217437744, 2.2165000438690186, 0, -1.276900053024292, 1.17739999294281, 0, -2.2716000080108643, 2.306999921798706, 0, 0.9114000201225281, -1.0127999782562256, 0, -2.2646000385284424, 3.2609000205993652, 0, -1.5492000579833984, 1.404099941253662, 0, -3.326900005340576 ]

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

115.4784

null

C&P1970

kJ/mol

8.95

null

RDSH1977

eV

null

0.53

MCC1974

D

123.997024

kJ/mol

MOPAC_4160/PM7_reference

Thiophenol

4,160

0

1

Sc1ccccc1

3.1.0

Sc1ccccc1

2024.03.5

C1=CC=C(C=C1)S

20240905

[ "PM7" ]

Thiophenol H=26.9 HR=C&P1970 I=8.47 IR=GSL1979

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

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

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

[ 0, 0, 0, 1.7706999778747559, 0, 0, 2.511399984359741, 0, 1.1806000471115112, 2.410399913787842, -0.00009999999747378752, -1.240399956703186, 3.9042999744415283, -0.0005000000237487257, 1.1168999671936035, 3.802500009536743, -0.00039999998989515007, -1.2934999465942383, 4.551000118255615, -0.0010999999940395355, -0.11710000038146973, -0.24609999358654022, 0.00139999995008111, 1.3170000314712524, 2.028700113296509, 0.00019999999494757503, 2.1559998989105225, 1.84089994430542, 0, -2.170599937438965, 4.487299919128418, -0.0005000000237487257, 2.0369999408721924, 4.306700229644775, -0.0005000000237487257, -2.259200096130371, 5.638400077819824, -0.001500000013038516, -0.16249999403953552 ]

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

112.5496

null

C&P1970

kJ/mol

8.47

null

GSL1979

eV

null

96.662952

kJ/mol

MOPAC_4161/PM7_reference

Thiourea

4,161

0

1

NC(=S)N

3.1.0

NC(N)=S

2024.03.5

C(=S)(N)N

20240905

[ "PM7" ]

Thiourea H=5.5 HR=WSHC2003

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

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

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

[ 0, 0, 0, 1.6865999698638916, 0, 0, 2.4058001041412354, 0, 1.166100025177002, 2.4052000045776367, 0, -1.1664999723434448, 1.922700047492981, 0, 2.049499988555908, 3.4012999534606934, 0, 1.2043999433517456, 1.9217000007629395, 0, -2.0495998859405518, 3.400700092315674, 0, -1.205199956893921 ]

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

23.012

null

WSHC2003

kJ/mol

null

35.576552

kJ/mol

MOPAC_4162/PM7_reference

Thioxanthone

4,162

0

1

O=c1c2ccccc2sc2c1cccc2

3.1.0

O=c1c2ccccc2sc2ccccc12

2024.03.5

C1=CC2=C(C=C1)SC3=C(C=CC=C3)C2=O

20240905

[ "PM7" ]

Thioxanthone H=22.5 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 ]

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

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

[ 0, 0, 0, 1.3889000415802002, 0, 0, 2.0817999839782715, 0, 1.2129000425338745, 1.388100028038025, 0.0003000000142492354, 2.4182000160217285, -0.010499999858438969, 0.0005000000237487257, 2.411600112915039, -0.711899995803833, -0.00009999999747378752, 1.2086000442504883, -2.1877999305725098, -0.00039999998989515007, 1.1131999492645264, -0.7991999983787537, 0.0008999999845400453, 3.9797000885009766, -2.5185999870300293, 0.0006000000284984708, 3.626199960708618, -3.02810001373291, -0.00039999998989515007, 2.3303000926971436, -4.417699813842773, -0.0010000000474974513, 2.139400005340576, -5.278200149536133, -0.0007999999797903001, 3.2293999195098877, -4.75600004196167, 0.00009999999747378752, 4.524799823760986, -3.3803000450134277, 0.0008999999845400453, 4.727799892425537, -2.717099905014038, -0.0006000000284984708, 0.02019999921321869, -0.5548999905586243, 0, -0.9452000260353088, 1.936400055885315, 0.00009999999747378752, -0.9405999779701233, 3.171799898147583, 0, 1.2142000198364258, 1.947700023651123, 0.0003000000142492354, 3.3547000885009766, -4.815199851989746, -0.0015999999595806003, 1.1180000305175781, -6.3557000160217285, -0.00139999995008111, 3.0761001110076904, -5.4303998947143555, 0.0003000000142492354, 5.381100177764893, -2.992500066757202, 0.0015999999595806003, 5.747600078582764 ]

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

94.14

null

NIST

kJ/mol

null

77.169696

kJ/mol

MOPAC_4163/PM7_reference

THR-THR

4,163

0

1

CC(C(C(=O)NC(C(=O)O)C(O)C)N)O

3.1.0

CC(O)C(N)C(=O)NC(C(=O)O)C(C)O

2024.03.5

CC(C(C(=O)NC(C(C)O)C(=O)O)N)O

20240905

[ "PM7" ]

THR-THR HR=PW91D H=-230.2

[ 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 ]

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

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

[ 0.24709999561309814, 0.14480000734329224, 0.44510000944137573, 1.2771999835968018, -0.1387999951839447, -0.6866000294685364, -0.149399995803833, 1.6239999532699585, 0.41429999470710754, 2.6517999172210693, 0.41819998621940613, -0.3596000075340271, -0.9866999983787537, -0.6525999903678894, 0.30169999599456787, 1.3083000183105469, -1.5394999980926514, -0.8621000051498413, 0.27309998869895935, 2.412100076675415, -0.4074000120162964, -1.3997999429702759, -0.5245000123977661, -0.6133999824523926, 0.7032999992370605, -0.09650000184774399, 1.441100001335144, 2.626199960708618, 1.5198999643325806, -0.3221000134944916, 0.9021000266075134, 0.22429999709129333, -1.672700047492981, 3.381700038909912, 0.1453000009059906, -1.1339000463485718, 3.0367000102996826, 0.06260000169277191, 0.6008999943733215, 1.923200011253357, -1.9709999561309814, -0.2395000010728836, -1.4802000522613525, 3.3987998962402344, 1.457200050354004, -2.5978000164031982, 3.6377999782562256, 0.39820000529289246, -1.9678000211715698, 3.7028000354766846, 2.8757998943328857, -3.907399892807007, 2.9440999031066895, 0.7296000123023987, -1.0125999450683594, 2.020699977874756, 1.4084999561309814, -2.7616000175476074, 5.053100109100342, 0.4092999994754791, -1.895300030708313, 2.9458999633789062, 3.804800033569336, -1.4413000345230103, 1.3550000190734863, 2.0460000038146973, -0.6208999752998352, 4.097300052642822, 1.211899995803833, -3.7595999240875244, 1.8632999658584595, 0.8758000135421753, -2.214400053024292, 3.3633999824523926, -0.6144999861717224, -4.646500110626221, 3.0548999309539795, -0.0722000002861023, -4.362800121307373, 3.334199905395508, 1.6507999897003174, -3.562999963760376, 5.323800086975098, -0.07829999923706055, -0.7839000225067139, -1.6406999826431274, 0.400299996137619, -2.491300106048584, 4.933199882507324, 3.0589001178741455, -2.656599998474121, 5.413899898529053, 2.1947999000549316 ]

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

-963.1568

null

PW91D

kJ/mol

null

-1,012.942216

kJ/mol

MOPAC_4164/PM7_reference

Threonine

4,164

0

1

CC(C(C(=O)O)N)O

3.1.0

CC(O)C(N)C(=O)O

2024.03.5

CC(C(C(=O)O)N)O

20240905

[ "PM7" ]

Threonine HR=PW91D H=-140.5

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

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

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

[ 0.14830000698566437, -0.2021999955177307, 0.6772000193595886, 1.0849000215530396, -0.1500999927520752, 0.30149999260902405, 1.5384000539779663, 1.2453999519348145, 0.21070000529289246, 3.049999952316284, 1.3494000434875488, 0.11490000039339066, 3.661099910736084, 2.3427000045776367, -0.1889999955892563, 1.0956000089645386, 2.151099920272827, 1.4020999670028687, 1.3919999599456787, 1.3629000186920166, 2.5394999980926514, -0.39309999346733093, 2.4737000465393066, 1.3559000492095947, 1.6907999515533447, -0.6980999708175659, 0.9018999934196472, 1.7106000185012817, 3.0806000232696533, 1.4429999589920044, 1.1434999704360962, 1.8250000476837158, 3.3629000186920166, -0.6807000041007996, 2.940700054168701, 0.4059999883174896, -1.0053000450134277, 1.5709999799728394, 1.479200005531311, -0.6809999942779541, 3.16729998588562, 2.1554999351501465, 1.1087000370025635, 1.666599988937378, -0.7452999949455261, 3.6953001022338867, 0.20409999787807465, 0.42320001125335693, 4.6828999519348145, 0.2924000024795532, 0.38260000944137573 ]

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

-587.852

null

PW91D

kJ/mol

null

-595.667712

kJ/mol

MOPAC_4165/PM7_reference

Thymine

4,165

0

1

Cc1c[nH]c(=O)[nH]c1=O

3.1.0

Cc1c[nH]c(=O)[nH]c1=O

2024.03.5

CC1=CNC(=O)NC1=O

20240905

[ "PM7" ]

Thymine H=-78.561 HR=NIST

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

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

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

[ 0, 0, 0, 1.4627000093460083, 0, 0, 2.1530001163482666, 0, 1.1670000553131104, 1.4996999502182007, 0, 2.391400098800659, 0.09229999780654907, 0.0003000000142492354, 2.4865000247955322, -0.6126000285148621, 0.0007999999797903001, 1.2831000089645386, -0.7325999736785889, 0.00009999999747378752, -0.9599000215530396, 2.1133999824523926, 0.000699999975040555, -1.3315000534057617, -0.4490000009536743, 0.00009999999747378752, 3.5703001022338867, 3.248699903488159, 0, 1.2121000289916992, -1.6347999572753906, 0.0010000000474974513, 1.3359999656677246, 3.2088000774383545, -0.003000000026077032, -1.280400037765503, 1.8128999471664429, 0.8841999769210815, -1.9213999509811401, 1.8066999912261963, -0.8779000043869019, -1.9256999492645264, 2.0253000259399414, -0.0003000000142492354, 3.2602999210357666 ]

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

-328.699224

null

NIST

kJ/mol

null

-345.20092

kJ/mol

MOPAC_4166/PM7_reference

Ti(C5H5)2 D5d

4,166

0

3

C1=CC2[CH]C1[Ti]12C2C=CC1[CH]2

3.1.0

C1=CC2[CH-]C1[Ti]21C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Ti]23C4C=CC3[CH]4

20240905

[ "UHF", "TRIPLET", "PM7" ]

Ti(C5H5)2 D5d H=-2.75 HR=NIST

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

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

[ 0, 0, 0, 2.3389999866485596, 0, 0, 1.8938000202178955, 0, 1.3818999528884888, 1.1871999502182007, -1.2115000486373901, 1.6210999488830566, 1.1410000324249268, -1.9581999778747559, 0.37400001287460327, 1.9134000539779663, -1.2161999940872192, -0.6051999926567078, 3.0518999099731445, 0.6998999714851379, -0.41760000586509705, 2.224400043487549, 0.7020000219345093, 2.136699914932251, 0.8784000277519226, -1.5917999744415283, 2.5866000652313232, 0.8805000185966492, -3.005500078201294, 0.2915000021457672, 2.228300094604492, -1.595900058746338, -1.569200038909912, -1.5355000495910645, -0.7727000117301941, -1.5927000045776367, -1.7376999855041504, -1.464900016784668, -0.32989999651908875, -2.208899974822998, -0.48500001430511475, 0.6315000057220459, -2.2049999237060547, 0.7897999882698059, -0.00139999995008111, -1.7919000387191772, 0.6110000014305115, -1.381700038909912, -1.3774000406265259, -1.25600004196167, -2.5485999584198, -1.84660005569458, -2.536400079727173, -0.22339999675750732, -2.627500057220459, -0.7160000205039978, 1.6029000282287598, -2.6394999027252197, 1.6972999572753906, 0.39890000224113464, -1.871899962425232, 1.3661999702453613, -2.1531999111175537 ]

[ 1, 13, 1, 1, 15, 1, 1, 2, 1, 1, 5, 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, 17, 1, 12, 16, 2, 12, 13, 1, 13, 18, 1, 13, 14, 1, 14, 15, 1, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

-11.506

null

NIST

kJ/mol

null

71.098712

kJ/mol

MOPAC_4167/PM7_reference

Ti(II)(H2O)6

4,167

2

1

O.O.O.O.O.O.[Ti+2]

3.1.0

O.O.O.O.O.O.[Ti]

2024.03.5

O.O.O.O.O.O.[Ti]

20240905

[ "OPEN(2,6)", "SYMMETRY", "CHARGE=2", "MECI", "PM7" ]

Ti(II)(H2O)6 H=27.7 HR=PW91D

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

[ 22, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.222899913787842, 0, 0, 0, 0, -2.222899913787842, 0, -2.222899913787842, 0, 0, 0, 2.222899913787842, 0, 2.222899913787842, 0, -2.222899913787842, 0, 0, 2.819999933242798, 0, -0.7714999914169312, 2.819999933242798, 0, 0.7714999914169312, -2.819999933242798, 0, -0.7714999914169312, -2.819999933242798, 0, 0.7714999914169312, 0.7714999914169312, -2.819999933242798, 0, -0.7714999914169312, -2.819999933242798, 0, -0.7714999914169312, 2.819999933242798, 0, 0.7714999914169312, 2.819999933242798, 0, 0, -0.7714999914169312, -2.819999933242798, 0, 0.7714999914169312, -2.819999933242798, 0, 0.7714999914169312, 2.819999933242798, 0, -0.7714999914169312, 2.819999933242798 ]

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

115.8968

null

PW91D

kJ/mol

null

21.77772

kJ/mol

MOPAC_4168/PM7_reference

Ti(II)(NH3)6

4,168

2

1

[NH3][Ti+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ti]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Ti]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "UHF", "CHARGE=2", "SHIFT=80", "PM7" ]

Ti(II)(NH3)6 H=251.2 HR=PW91D

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

[ 22, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.351300001144409, 0, 0, 0.48089998960494995, 0, -2.304500102996826, -2.41759991645813, -0.2727000117301941, -0.0478999987244606, -0.4779999852180481, 0.2849000096321106, 2.3650999069213867, -0.2037999927997589, -2.2448999881744385, 0.670799970626831, 0.41100001335144043, -2.477799892425537, 1.4491000175476074, 0.11490000039339066, -2.7973999977111816, -0.1289999932050705, 0.421099990606308, 0.4997999966144562, 2.7967000007629395, -0.8220999836921692, -0.5533999800682068, 2.825700044631958, -2.649399995803833, -0.37119999527931213, -1.0362000465393066, -2.799499988555908, -1.0916999578475952, 0.41519999504089355, -0.4203999936580658, 0.046300001442432404, -2.786099910736084, 0.9261999726295471, -0.8611999750137329, -2.6259000301361084, 2.7744998931884766, 0.8276000022888184, -0.42250001430511475, 2.822499990463257, -0.8041999936103821, -0.4147000014781952, -0.6814000010490417, 2.250200033187866, 0.06310000270605087, -1.518399953842163, 2.4628000259399414, -0.475600004196167, 0.08869999647140503, 2.749300003051758, -0.390500009059906, 2.6321001052856445, 0.01549999974668026, 0.9840999841690063, 1.0401999950408936, 0.7656000256538391, -2.680799961090088, -2.9535999298095703, 0.5187000036239624, 0.2969000041484833, -1.1103999614715576, 1.0322999954223633, 2.634700059890747, -1.1233999729156494, -2.6077001094818115, 0.9106000065803528, -0.7991999983787537, 2.6872000694274902, 0.9740999937057495 ]

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

1,051.0208

null

PW91D

kJ/mol

null

1,170.87148

kJ/mol

MOPAC_4169/PM7_reference

d2 [Ti(II)F6]4- 3T1g

4,169

-4

1

[F-4][Ti](F)(F)(F)(F)F

3.1.0

F[Ti](F)(F)(F)(F)F

2024.03.5

F[Ti](F)(F)(F)(F)F

20240905

[ "ALLVECS", "OPEN(2,9)", "MECI", "CHARGE=-4", "SYMMETRY", "PM7" ]

d2 [Ti(II)F6]4- 3T1g H=0.0 HR=CKJ62 ROOT=1,3,T1G

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

[ 9, 22, 9, 9, 9, 9, 9 ]

[ "F", "Ti", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.1709001064300537, 0, 0, 2.1709001064300537, 0, 2.1709001064300537, 4.341899871826172, 0, 0, 2.1709001064300537, 0, -2.1709001064300537, 2.1709001064300537, -2.1709001064300537, 0, 2.1709001064300537, 2.1709001064300537, 0 ]

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

0

null

CKJ62

kJ/mol

null

99.07712

kJ/mol

MOPAC_4170/PM7_reference

Ti(III)(CN)6 2T2g

4,170

-3

2

N#C[Ti-3](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Ti](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Ti](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "ALLVECS", "SYMMETRY", "CHARGE=-3", "MECI", "OPEN(1,9)", "SHIFT=80", "PULAY", "DDMIN=0", "LET", "PM7" ]

Ti(III)(CN)6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 22, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

[ "Ti", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 2.0643999576568604, 0, 0, 0, 0, -2.0643999576568604, 0, 0, 2.0643999576568604, -2.0643999576568604, 0, 0, 0, -2.0643999576568604, 0, 0, 2.0643999576568604, 0, 3.2439000606536865, 0, 0, 0, 0, 3.2439000606536865, -3.2439000606536865, 0, 0, 0, -3.2439000606536865, 0, 0, 3.2439000606536865, 0, 0, 0, -3.2439000606536865 ]

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

0

null

GS

kJ/mol

null

640.645712

kJ/mol

MOPAC_4171/PM7_reference

d1 [Ti(III)(H2O)6]3+ 2Tg

4,171

3

2

O.O.O.O.O.O.[Ti+3]

3.1.0

O.O.O.O.O.O.[Ti]

2024.03.5

O.O.O.O.O.O.[Ti]

20240905

[ "SHIFT=20", "ALLVECS", "CHARGE=3", "OPEN(1,6)", "MECI", "SYMMETRY", "PM7" ]

d1 [Ti(III)(H2O)6]3+ 2Tg H=0.0 HR=CKJ62 ROOT=1,2,TG

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

[ 22, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1245999336242676, 0, 0, 0, 0, -2.1245999336242676, 0, -2.1245999336242676, 0, 0, 0, 2.1245999336242676, 0, 2.1245999336242676, 0, -2.1245999336242676, 0, 0, 2.760499954223633, 0, -0.7742000222206116, 2.760499954223633, 0, 0.7742000222206116, -2.760499954223633, 0, -0.7742000222206116, -2.760499954223633, 0, 0.7742000222206116, 0.7742000222206116, -2.760499954223633, 0, -0.7742000222206116, -2.760499954223633, 0, -0.7742000222206116, 2.760499954223633, 0, 0.7742000222206116, 2.760499954223633, 0, 0, -0.7742000222206116, -2.760499954223633, 0, 0.7742000222206116, -2.760499954223633, 0, 0.7742000222206116, 2.760499954223633, 0, -0.7742000222206116, 2.760499954223633 ]

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

0

null

CKJ62

kJ/mol

null

1,373.996312

kJ/mol

MOPAC_4172/PM7_reference

Ti(III)Cl6 2T2g

4,172

-3

2

Cl[Ti-3](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "ALLVECS", "MECI", "SHIFT=30", "SYMMETRY", "CHARGE=-3", "OPEN(1,9)", "PM7" ]

Ti(III)Cl6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 22, 17, 17, 17, 17, 17, 17 ]

[ "Ti", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.4618000984191895, 0, 0, 0, 0, -2.4618000984191895, 0, 0, 2.4618000984191895, -2.4618000984191895, 0, 0, 0, -2.4618000984191895, 0, 0, 2.4618000984191895, 0 ]

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

0

null

GS

kJ/mol

null

-681.715856

kJ/mol

MOPAC_4173/PM7_reference

d1 [Ti(III)F6]3- 2T2g

4,173

-3

2

[F-3][Ti](F)(F)(F)(F)F

3.1.0

F[Ti](F)(F)(F)(F)F

2024.03.5

F[Ti](F)(F)(F)(F)F

20240905

[ "ALLVECS", "OPEN(1,9)", "MECI", "CHARGE=-3", "SYMMETRY", "PM7" ]

d1 [Ti(III)F6]3- 2T2g H=0.0 HR=CKJ62 ROOT=1,2,T2G

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

[ 9, 22, 9, 9, 9, 9, 9 ]

[ "F", "Ti", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.9515000581741333, 0, 0, 1.9515000581741333, 0, 1.9515000581741333, 3.9030001163482666, 0, 0, 1.9515000581741333, 0, -1.9515000581741333, 1.9515000581741333, -1.9515000581741333, 0, 1.9515000581741333, 1.9515000581741333, 0 ]

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

0

null

CKJ62

kJ/mol

null

-1,251.05784

kJ/mol

MOPAC_4174/PM7_reference

Ti(O-s-C4H9)4

4,174

0

1

CCC(O[Ti](OC(CC)C)(OC(CC)C)OC(CC)C)C

3.1.0

CCC(C)O[Ti](OC(C)CC)(OC(C)CC)OC(C)CC

2024.03.5

CCC(C)O[Ti](OC(C)CC)(OC(C)CC)OC(C)CC

20240905

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

Ti(O-s-C4H9)4 H=-382.50 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 ]

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

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

[ 0, 0, 0, 1.7862999439239502, 0, 0, 3.154599905014038, 0, 0.013399999588727951, 3.632999897003174, 1.252500057220459, 0.7699000239372253, 3.656399965286255, -1.2889000177383423, 0.7060999870300293, -0.566100001335144, -0.7986999750137329, -1.4944000244140625, -0.9800000190734863, -1.4645999670028687, -2.616300106048584, -1.732800006866455, -2.7346999645233154, -2.178499937057495, 0.25200000405311584, -1.8280999660491943, -3.4781999588012695, -0.5659000277519226, -0.9146999716758728, 1.4263999462127686, -1.0250999927520752, -1.6227999925613403, 2.5041000843048096, -0.9785000085830688, -3.1338999271392822, 2.176800012588501, -2.465399980545044, -1.1713999509811401, 2.805799961090088, -0.6069999933242798, 1.6778000593185425, 0.06369999796152115, -1.0743000507354736, 2.964099884033203, 0.11100000143051147, -0.7422000169754028, 3.6494998931884766, -1.2269999980926514, -0.4034999907016754, 3.7076001167297363, 1.2898000478744507, 3.534600019454956, -2.4948999881744385, -0.22200000286102295, 0.7717999815940857, -0.6101999878883362, -4.237599849700928, 0.44620001316070557, -3.674299955368042, 2.2679998874664307, -1.041700005531311, 3.320199966430664, 2.6214001178741455, 3.4860000610351562, 0.03359999880194664, -1.0544999837875366, 4.7210001945495605, 1.3372999429702759, 0.7574999928474426, 3.2962000370025635, 1.232200026512146, 1.812600016593933, 3.2121999263763428, 2.157900094985962, 0.31630000472068787, 4.70389986038208, -1.156499981880188, 1.0269999504089355, 3.0683000087738037, -1.4562000036239624, 1.6297999620437622, -1.6629999876022339, -0.7712000012397766, -3.167099952697754, -2.143699884414673, -3.2718000411987305, -3.0353000164031982, -2.5596001148223877, -2.477099895477295, -1.5056999921798706, -1.0709999799728394, -3.411799907684326, -1.6267999410629272, -0.011300000362098217, -2.6354000568389893, -4.18310022354126, 1.0463000535964966, -2.2356998920440674, -2.8225998878479004, -0.3472000062465668, -1.378600001335144, 3.3596999645233154, -1.6424000263214111, -3.685499906539917, 2.864500045776367, -1.3827999830245972, -3.2964000701904297, 1.158400058746338, -2.859299898147583, -1.6591999530792236, 3.699199914932251, -3.1308000087738037, -1.395300030708313, 1.964400053024292, -2.5027999877929688, -0.08640000224113464, 2.961699962615967, -2.1812000274658203, 2.899600028991699, 0.2572000026702881, -1.1497000455856323, 4.660999774932861, -1.271299958229065, -1.1563999652862549, 3.0750999450683594, -2.06469988822937, 0.34130001068115234, 3.702699899673462, -1.3812999725341797, -0.4754999876022339, 4.797699928283691, 1.1335999965667725, 0.6776000261306763, 3.466900110244751, 1.301300048828125, 3.831899881362915, -3.419300079345703, 0.2833000123500824, 4.161099910736084, -2.3840999603271484, -1.1132999658584595, 2.4992001056671143, -2.626300096511841, -0.5656999945640564, 1.6783000230789185, -0.8495000004768372, -4.802599906921387, 1.0221999883651733, 0.20739999413490295, -3.547300100326538, 0.02879999950528145, -0.225600004196167, -4.94350004196167, 0.49239999055862427, -4.728899955749512, 1.9788000583648682, 0.8485000133514404, -3.5869998931884766, 3.2825000286102295, 1.121899962425232, -3.1215999126434326, 1.5993000268936157, -0.5338000059127808, 3.8032000064849854, 3.4623000621795654, -0.9851999878883362, 2.2348999977111816, 2.7841999530792236, -2.0985000133514404, 3.603100061416626, 2.66129994392395 ]

[ 1, 6, 1, 1, 2, 1, 1, 14, 1, 1, 10, 1, 2, 3, 1, 3, 22, 1, 3, 5, 1, 3, 4, 1, 4, 25, 1, 4, 23, 1, 4, 24, 1, 5, 18, 1, 5, 26, 1, 5, 27, 1, 6, 7, 1, 7, 9, 1, 7, 28, 1, 7, 8, 1, 8, 29, 1, 8, 31, 1, 8, 30, 1, 9, 19, 1, 9, 32, 1, 9, 33, 1, 10, 11, 1, 11, 12, 1, 11, 13, 1, 11, 34, 1, 12, 36, 1, 12, 20, 1, 12, 35, 1, 13, 38, 1, 13, 39, 1, 13, 37, 1, 14, 15, 1, 15, 16, 1, 15, 40, 1, 15, 17, 1, 16, 42, 1, 16, 43, 1, 16, 41, 1, 17, 44, 1, 17, 45, 1, 17, 21, 1, 18, 47, 1, 18, 48, 1, 18, 46, 1, 19, 51, 1, 19, 49, 1, 19, 50, 1, 20, 54, 1, 20, 52, 1, 20, 53, 1, 21, 57, 1, 21, 56, 1, 21, 55, 1 ]

-1,600.38

null

NIST

kJ/mol

null

-1,640.67192

kJ/mol

MOPAC_4175/PM7_reference

Ti(O-t-butyl)4

4,175

0

1

CCC(O[Ti](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C

3.1.0

CCC(C)O[Ti](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C

2024.03.5

CCC(C)O[Ti](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C

20240905

[ "SHIFT=80", "PM7" ]

Ti(O-t-butyl)4 H=-395.65 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 ]

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

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

[ 0, 0, 0, 1.7864999771118164, 0, 0, 3.1554999351501465, 0, 0.0008999999845400453, 3.6326000690460205, 1.4414000511169434, 0.27059999108314514, 3.634399890899658, -0.9538999795913696, 1.1131000518798828, -0.602400004863739, -1.6174999475479126, 0.4587000012397766, -1.0654000043869019, -2.8559999465942383, 0.8151999711990356, -2.4439001083374023, -3.0606000423431396, 0.15610000491142273, -1.1813000440597534, -2.9007999897003174, 2.3519999980926514, -0.5813000202178955, 1.2192000150680542, 1.1684999465942383, -1.0127999782562256, 2.1610000133514404, 2.0638999938964844, -2.4890999794006348, 2.476599931716919, 1.7510000467300415, -0.1363999992609024, 3.418299913406372, 1.8955999612808228, -0.5845000147819519, 0.430400013923645, -1.632200002670288, -1.0091999769210815, 0.7687000036239624, -2.8880999088287354, -0.014499999582767487, 0.21050000190734863, -3.9182000160217285, -1.1749999523162842, 2.305999994277954, -2.978300094604492, 3.634500026702881, -0.4846000075340271, -1.3823000192642212, -0.05590000003576279, -3.9072000980377197, 0.311599999666214, -0.8654999732971191, 1.575600028038025, 3.4825000762939453, 0.14980000257492065, 3.063999891281128, -2.9795000553131104, 4.722099781036377, 1.5020999908447266, 0.28700000047683716, 3.2502999305725098, 1.801900029182434, 1.232100009918213, 3.2585999965667725, 2.123500108718872, -0.5009999871253967, 4.723899841308594, -0.9961000084877014, 1.1581000089645386, 3.2548000812530518, -1.9677000045776367, 0.9434000253677368, 3.2588000297546387, -0.6291999816894531, 2.089900016784668, -2.864300012588501, -4.035200119018555, 0.40939998626708984, -2.365999937057495, -2.989500045776367, -0.9347000122070312, -3.146899938583374, -2.284899950027466, 0.47940000891685486, -1.551800012588501, -3.8685998916625977, 2.6939001083374023, -1.8630000352859497, -2.1219000816345215, 2.711400032043457, -0.20749999582767487, -2.716900110244751, 2.8194000720977783, -2.888700008392334, 3.225800037384033, 2.436500072479248, -3.103300094604492, 1.57260000705719, 1.8282999992370605, -2.595900058746338, 2.8513998985290527, 0.7268999814987183, -0.43540000915527344, 4.206200122833252, 2.588900089263916, -0.2110999971628189, 3.808199882507324, 0.8741999864578247, 0.9186000227928162, 3.18149995803833, 2.073199987411499, -2.011699914932251, 0.2818000018596649, -3.019700050354004, -0.2752000093460083, 0.5228000283241272, -4.931300163269043, 0.0027000000700354576, -0.8848000168800354, -3.8824000358581543, 1.0052000284194946, 0.5521000027656555, -3.702399969100952, -1.754699945449829, 2.549999952316284, -3.8861000537872314, -1.7888000011444092, 2.638000011444092, -2.116499900817871, 4.723999977111816, -0.49889999628067017, -1.4424999952316284, 3.2516000270843506, 0.16779999434947968, -2.1749000549316406, 3.26200008392334, -1.49399995803833, -1.5892000198364258, -0.37380000948905945, -4.918499946594238, 0.5702999830245972, 0.9344000220298767, -3.7325000762939453, 0.7468000054359436, 0.055799998342990875, -3.8461999893188477, -0.7767000198364258, -1.1958999633789062, 2.286600112915039, 4.241499900817871, 0.17820000648498535, 1.3108999729156494, 3.685800075531006, -1.455899953842163, 0.6583999991416931, 3.5859999656677246, -0.012400000356137753, 4.144599914550781, -2.9119999408721924, 0.7282000184059143, 2.86899995803833, -3.8882999420166016, 0.7736999988555908, 2.7716000080108643, -2.1238999366760254 ]

[ 1, 14, 1, 1, 2, 1, 1, 6, 1, 1, 10, 1, 2, 3, 1, 3, 18, 1, 3, 4, 1, 3, 5, 1, 4, 24, 1, 4, 22, 1, 4, 23, 1, 5, 26, 1, 5, 25, 1, 5, 27, 1, 6, 7, 1, 7, 8, 1, 7, 19, 1, 7, 9, 1, 8, 29, 1, 8, 28, 1, 8, 30, 1, 9, 31, 1, 9, 32, 1, 9, 33, 1, 10, 11, 1, 11, 12, 1, 11, 13, 1, 11, 20, 1, 12, 36, 1, 12, 35, 1, 12, 34, 1, 13, 38, 1, 13, 39, 1, 13, 37, 1, 14, 15, 1, 15, 16, 1, 15, 40, 1, 15, 17, 1, 16, 41, 1, 16, 42, 1, 16, 43, 1, 17, 44, 1, 17, 21, 1, 17, 45, 1, 18, 47, 1, 18, 48, 1, 18, 46, 1, 19, 51, 1, 19, 49, 1, 19, 50, 1, 20, 54, 1, 20, 53, 1, 20, 52, 1, 21, 56, 1, 21, 55, 1, 21, 57, 1 ]

-1,655.3996

null

NIST

kJ/mol

null

-1,690.553568

kJ/mol

MOPAC_4176/PM7_reference

TiCl

4,176

0

2

Cl[Ti]

3.1.0

Cl[Ti]

2024.03.5

Cl[Ti]

20240905

[ "PM7" ]

TiCl H=36.938 HR=NIST

[ 1, 2 ]

[ 22, 17 ]

[ "Ti", "Cl" ]

[ 0, 0, 0, 2.1092000007629395, 0, 0 ]

[ 1, 2, 1 ]

154.548592

null

NIST

kJ/mol

null

-28.668768

kJ/mol

MOPAC_4177/PM7_reference

TiClO

4,177

0

2

[O][Ti]Cl

3.1.0

[O-][Ti]Cl

2024.03.5

[O][Ti]Cl

20240905

[ "PM7" ]

TiClO H=-58.38 HR=NIST

[ 1, 2, 3 ]

[ 22, 17, 8 ]

[ "Ti", "Cl", "O" ]

[ 0, 0, 0, 2.175100088119507, 0, 0, -0.4722999930381775, 0, -1.6033999919891357 ]

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

-244.26192

null

NIST

kJ/mol

null

-331.105024

kJ/mol

MOPAC_4178/PM7_reference

TiF

4,178

0

2

F[Ti]

3.1.0

F[Ti]

2024.03.5

F[Ti]

20240905

[ "PM7" ]

TiF H=-16 HR=NIST

[ 1, 2 ]

[ 9, 22 ]

[ "F", "Ti" ]

[ 0, 0, 0, 1.7173999547958374, 0, 0 ]

[ 1, 2, 1 ]

-66.944

null

NIST

kJ/mol

null

-187.40136

kJ/mol

MOPAC_4179/PM7_reference

TiFO

4,179

0

2

[O][Ti]F

3.1.0

[O-][Ti]F

2024.03.5

[O][Ti]F

20240905

[ "PM7" ]

TiFO H=-103.5 HR=NIST

[ 1, 2, 3 ]

[ 9, 22, 8 ]

[ "F", "Ti", "O" ]

[ 0, 0, 0, 1.7373000383377075, 0, 0, 2.2167000770568848, 0, 1.5936000347137451 ]

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

-433.044

null

NIST

kJ/mol

null

-497.402288

kJ/mol

MOPAC_4180/PM7_reference

TiH4

4,180

0

1

[TiH4]

3.1.0

[Ti]

2024.03.5

[TiH4]

20240905

[ "SYMMETRY", "PM7" ]

TiH4 H=83.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 1, 22, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7555999755859375, 0, 0, 2.3408000469207764, 0, 1.6552000045776367, 2.3408000469207764, 1.433500051498413, -0.8276000022888184, 2.3408000469207764, -1.433500051498413, -0.8276000022888184 ]

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

350.2008

null

PW91D

kJ/mol

null

342.866248

kJ/mol

MOPAC_4181/PM7_reference

TiI

4,181

0

2

[Ti]I

3.1.0

[Ti]I

2024.03.5

[Ti]I

20240905

[ "OPEN(1,5)", "PM7" ]

TiI H=65.5 HR=NIST

[ 1, 2 ]

[ 53, 22 ]

[ "I", "Ti" ]

[ 0, 0, 0, 2.613600015640259, 0, 0 ]

[ 1, 2, 1 ]

274.052

null

NIST

kJ/mol

null

199.685584

kJ/mol

MOPAC_4182/PM7_reference

Tin bromide

4,182

0

2

Br[Sn]

3.1.0

Br[SnH]

2024.03.5

Br[Sn]

20240905

[ "OPEN(1,3)", "PM7" ]

Tin bromide H=24 HR=GHAC1972

[ 1, 2 ]

[ 50, 35 ]

[ "Sn", "Br" ]

[ 0, 0, 0, 2.4514000415802, 0, 0 ]

[ 1, 2, 1 ]

100.416

null

GHAC1972

kJ/mol

null

72.098688

kJ/mol

MOPAC_4183/PM7_reference

Tin chloride

4,183

0

2

Cl[Sn]

3.1.0

Cl[SnH]

2024.03.5

Cl[Sn]

20240905

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

Tin chloride H=16 HR=GHAC1972

[ 1, 2 ]

[ 50, 17 ]

[ "Sn", "Cl" ]

[ 0, 0, 0, 2.378999948501587, 0, 0 ]

[ 1, 2, 1 ]

66.944

null

GHAC1972

kJ/mol

null

-4.669344

kJ/mol

MOPAC_4184/PM7_reference

Tin dibromide

4,184

0

1

Br[Sn]Br

3.1.0

Br[Sn]Br

2024.03.5

Br[Sn]Br

20240905

[ "PM7" ]

Tin dibromide H=-29 HR=GHAC1972 I=9.8 IR=LLNBS82

[ 1, 2, 3 ]

[ 35, 50, 35 ]

[ "Br", "Sn", "Br" ]

[ 0, 0, 0, 2.3901000022888184, 0, 0, 2.6851999759674072, 0, 2.3719000816345215 ]

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

-121.336

null

GHAC1972

kJ/mol

9.8

null

LLNBS82

eV

null

-61.308152

kJ/mol

MOPAC_4185/PM7_reference

Tin dichloride

4,185

0

1

Cl[Sn]Cl

3.1.0

Cl[Sn]Cl

2024.03.5

Cl[Sn]Cl

20240905

[ "PM7" ]

Tin dichloride H=-56.4 I=10.1 HR=GHAC1972 IR=GHAC1972

[ 1, 2, 3 ]

[ 17, 50, 17 ]

[ "Cl", "Sn", "Cl" ]

[ 0, 0, 0, 2.3148000240325928, 0, 0, 2.482599973678589, 0, 2.3087000846862793 ]

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

-235.9776

null

GHAC1972

kJ/mol

10.1

null

GHAC1972

eV

null

-131.348312

kJ/mol

MOPAC_4186/PM7_reference

Tin difluoride

4,186

0

1

F[Sn]F

3.1.0

F[Sn]F

2024.03.5

F[Sn]F

20240905

[ "PM7" ]

Tin difluoride H=-116 HR=GHAC1972 I=8.0 IR=LLNBS82

[ 1, 2, 3 ]

[ 9, 50, 9 ]

[ "F", "Sn", "F" ]

[ 0, 0, 0, 1.9395999908447266, 0, 0, 1.9532999992370605, 0, 1.9394999742507935 ]

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

-485.344

null

GHAC1972

kJ/mol

8

null

LLNBS82

eV

null

-412.747416

kJ/mol

MOPAC_4187/PM7_reference

Tin diiodide

4,187

0

1

I[Sn]I

3.1.0

I[Sn]I

2024.03.5

[Sn](I)I

20240905

[ "PM7" ]

Tin diiodide H=2 HR=GHAC1972

[ 1, 2, 3 ]

[ 53, 50, 53 ]

[ "I", "Sn", "I" ]

[ 0, 0, 0, 2.9017999172210693, 0, 0, 3.0492000579833984, 0, 2.8980000019073486 ]

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

8.368

null

GHAC1972

kJ/mol

null

18.627168

kJ/mol

MOPAC_4188/PM7_reference

Tin fluoride

4,188

0

2

F[Sn]

3.1.0

F[SnH]

2024.03.5

F[Sn]

20240905

[ "PM7" ]

Tin fluoride H=-9 HR=GHAC1972

[ 1, 2 ]

[ 50, 9 ]

[ "Sn", "F" ]

[ 0, 0, 0, 1.9596999883651733, 0, 0 ]

[ 1, 2, 1 ]

-37.656

null

GHAC1972

kJ/mol

null

-142.343864

kJ/mol

MOPAC_4189/PM7_reference

Tin hydride

4,189

0

2

[SnH]

3.1.0

[SnH2]

2024.03.5

[SnH]

20240905

[ "PM7" ]

Tin hydride H=49 HR=GHAC1972

[ 1, 2 ]

[ 50, 1 ]

[ "Sn", "H" ]

[ 0, 0, 0, 1.705299973487854, 0, 0 ]

[ 1, 2, 1 ]

205.016

null

GHAC1972

kJ/mol

null

260.847296

kJ/mol

MOPAC_4190/PM7_reference

Tin iodide

4,190

0

2

[Sn]I

3.1.0

[SnH]I

2024.03.5

[Sn]I

20240905

[ "PM7" ]

Tin iodide H=36 HR=GHAC1972

[ 1, 2 ]

[ 50, 53 ]

[ "Sn", "I" ]

[ 0, 0, 0, 2.944999933242798, 0, 0 ]

[ 1, 2, 1 ]

150.624

null

GHAC1972

kJ/mol

null

79.240776

kJ/mol

MOPAC_4191/PM7_reference

Tin oxide

4,191

0

1

O=[Sn]

3.1.0

O=[Sn]

2024.03.5

O=[Sn]

20240905

[ "GEO-OK", "PM7" ]

Tin oxide H=3.61 HR=WEPS1982 D=4.3 DR=HH1979

[ 1, 2 ]

[ 50, 8 ]

[ "Sn", "O" ]

[ 0, 0, 0, 1.6887999773025513, 0, 0 ]

[ 1, 2, 2 ]

15.10424

null

WEPS1982

kJ/mol

null

4.3

HH1979

D

75.132088

kJ/mol

MOPAC_4192/PM7_reference

Tin selenide

4,192

0

1

[Se]=[Sn]

3.1.0

[Se]=[Sn]

2024.03.5

[Se]=[Sn]

20240905

[ "GEO-OK", "PM7" ]

Tin selenide H=28.9 HR=BKK1977 I=9.0 IR=LLNBS82

[ 1, 2 ]

[ 50, 34 ]

[ "Sn", "Se" ]

[ 0, 0, 0, 2.044300079345703, 0, 0 ]

[ 1, 2, 2 ]

120.9176

null

BKK1977

kJ/mol

9

null

LLNBS82

eV

null

104.507952

kJ/mol

MOPAC_4193/PM7_reference

Tin sulfide

4,193

0

1

[S][Sn]

3.1.0

[S-][SnH]

2024.03.5

[S][Sn]

20240905

[ "PM7" ]

Tin sulfide H=28.5 HR=WEPS1982 D=3.2 DR=HH1979 I=9.4 IR=LLNBS82

[ 1, 2 ]

[ 50, 16 ]

[ "Sn", "S" ]

[ 0, 0, 0, 2.2072999477386475, 0, 0 ]

[ 1, 2, 1 ]

119.244

null

WEPS1982

kJ/mol

9.4

null

LLNBS82

eV

null

3.2

HH1979

D

181.832456

kJ/mol

MOPAC_4194/PM7_reference

Tin telluride

4,194

0

1

[Sn]=[Te]

3.1.0

[Sn]=[Te]

2024.03.5

[Sn]=[Te]

20240905

[ "GEO-OK", "PM7" ]

Tin telluride H=38.4 HR=WEPH1968 D=2.2 DR=HH1979 I=8.61 IR=LLNBS82

[ 1, 2 ]

[ 50, 52 ]

[ "Sn", "Te" ]

[ 0, 0, 0, 2.3835999965667725, 0, 0 ]

[ 1, 2, 2 ]

160.6656

null

WEPH1968

kJ/mol

8.61

null

LLNBS82

eV

null

2.2

HH1979

D

154.736872

kJ/mol

MOPAC_4195/PM7_reference

Tin tetrabromide

4,195

0

1

Br[Sn](Br)(Br)Br

3.1.0

Br[Sn](Br)(Br)Br

2024.03.5

Br[Sn](Br)(Br)Br

20240905

[ "PM7" ]

Tin tetrabromide H=-75.2 HR=WEPS1982 I=11.0 IR=GGJO1970

[ 1, 2, 3, 4, 5 ]

[ 35, 50, 35, 35, 35 ]

[ "Br", "Sn", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.381200075149536, 0, 0, 3.1749000549316406, 0, 2.244999885559082, 3.1749000549316406, 1.944200038909912, -1.122499942779541, 3.1749000549316406, -1.944200038909912, -1.122499942779541 ]

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

-314.6368

null

WEPS1982

kJ/mol

11

null

GGJO1970

eV

null

-318.31872

kJ/mol

MOPAC_4196/PM7_reference

Tin tetrachloride

4,196

0

1

Cl[Sn](Cl)(Cl)Cl

3.1.0

Cl[Sn](Cl)(Cl)Cl

2024.03.5

Cl[Sn](Cl)(Cl)Cl

20240905

[ "PM7" ]

Tin tetrachloride H=-112.7 HR=WEPS1982 I=11.9 IR=BL1971 S=87.42 CP=23.49

[ 1, 2, 3, 4, 5 ]

[ 17, 50, 17, 17, 17 ]

[ "Cl", "Sn", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.305000066757202, 0, 0, 3.0732998847961426, 0, 2.1731998920440674, 3.0732998847961426, 1.8819999694824219, -1.0865999460220337, 3.0732998847961426, -1.8819999694824219, -1.0865999460220337 ]

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

-471.5368

null

WEPS1982

kJ/mol

11.9

null

BL1971

eV

365.76528

J/mol/K

98.28216

J/mol/K

null

-440.939208

kJ/mol

MOPAC_4197/PM7_reference

Tetrafluorostannane

4,197

0

1

F[Sn](F)(F)F

3.1.0

F[Sn](F)(F)F

2024.03.5

F[Sn](F)(F)F

20240905

[ "PM7" ]

Tetrafluorostannane H=-243.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 9, 50, 9, 9, 9 ]

[ "F", "Sn", "F", "F", "F" ]

[ 0, 0, 0, 1.9502999782562256, 0, 0, 2.602799892425537, 0, 1.8380000591278076, 2.5924999713897705, 1.5957000255584717, -0.9192000031471252, 2.6054999828338623, -1.5886000394821167, -0.9222999811172485 ]

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

-1,019.2224

null

PW91D

kJ/mol

null

-975.87616

kJ/mol

MOPAC_4198/PM7_reference

Tin tetrahydride (stannane)

4,198

0

1

[SnH4]

3.1.0

[SnH4]

2024.03.5

[SnH4]

20240905

[ "SYMMETRY", "PM7" ]

Tin tetrahydride (stannane) H=38.9 HR=WEPS1982 I=9.2 IR=SS1963

[ 1, 2, 3, 4, 5 ]

[ 1, 50, 1, 1, 1 ]

[ "H", "Sn", "H", "H", "H" ]

[ 0, 0, 0, 1.6985000371932983, 0, 0, 2.264699935913086, 0, 1.6014000177383423, 2.264699935913086, 1.3868999481201172, -0.8007000088691711, 2.264699935913086, -1.3868999481201172, -0.8007000088691711 ]

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

162.7576

null

WEPS1982

kJ/mol

9.2

null

SS1963

eV

null

186.652424

kJ/mol

MOPAC_4199/PM7_reference

Tin tetramethoxide

4,199

0

1

CO[Sn](OC)(OC)OC

3.1.0

CO[Sn](OC)(OC)OC

2024.03.5

CO[Sn](OC)(OC)OC

20240905

[ "PM7" ]

Tin tetramethoxide H=-162.4 HR=PW91D

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

[ 50, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sn", "O", "C", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9355000257492065, 0, 0, 2.7588000297546387, 0, 1.1223000288009644, -0.5902000069618225, -1.094499945640564, 1.483299970626831, -1.8517999649047852, -1.0734000205993652, 2.071000099182129, -0.7591999769210815, 1.7657999992370605, 0.22920000553131104, -0.9573000073432922, 2.7118000984191895, -0.7724000215530396, -0.5879999995231628, -0.6708999872207642, -1.718000054359436, 0.035599999129772186, -1.6607999801635742, -2.472100019454956, 2.6568000316619873, 0.939300000667572, 1.6815999746322632, 2.5564000606536865, -0.864799976348877, 1.768399953842163, -1.7639000415802002, -1.7949999570846558, 2.899399995803833, -2.091399908065796, -0.07720000296831131, 2.4665000438690186, 0.002899999963119626, 3.0645999908447266, -1.1715999841690063, -1.4736000299453735, 3.535399913787842, -0.2533000111579895, 1.0728000402450562, -1.3901000022888184, -2.710200071334839, -0.008700000122189522, -2.630000114440918, -1.957900047302246, 3.7736001014709473, -0.0771000012755394, 0.699400007724762, -2.620500087738037, -1.4093999862670898, 1.3629000186920166, -1.5937999486923218, 2.3183000087738037, -1.576200008392334, -0.5641000270843506, -1.6992000341415405, -3.3959999084472656 ]

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

-679.4816

null

PW91D

kJ/mol

null

-668.711984

kJ/mol

MOPAC_4200/PM7_reference

Tin, atom

4,200

0

1

[Sn]

3.1.0

[SnH2]

2024.03.5

[Sn]

20240905

[ "OPEN(2,3)", "SCFCRT=1.D-3", "PM7" ]

Tin, atom H=72.2 HR=CRC

[ 1 ]

[ 50 ]

[ "Sn" ]

[ 0, 0, 0 ]

[]

302.0848

null

CRC

kJ/mol

null

302.0848

kJ/mol