molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_4201/PM7_reference

Tin, cation

4,201

1

2

[Sn+]

3.1.0

[SnH2]

2024.03.5

[Sn]

20240905

[ "CHARGE=1", "OPEN(3,4)", "SCFCRT=1.D-3", "PM7" ]

Tin, cation H=241.5 HR=MOORE

[ 1 ]

[ 50 ]

[ "Sn" ]

[ 0, 0, 0 ]

[]

1,010.436

null

MOORE

kJ/mol

null

853.950216

kJ/mol

MOPAC_4202/PM7_reference

TiOF2

4,202

0

1

F[Ti](=O)F

3.1.0

O=[Ti](F)F

2024.03.5

O=[Ti](F)F

20240905

[ "SYMMETRY", "PM7" ]

TiOF2 H=-221.1 HR=NIST

[ 1, 2, 3, 4 ]

[ 8, 22, 9, 9 ]

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

[ 0, 0, 0, 1.6376999616622925, 0, 0, 2.2578001022338867, 0, 1.6026999950408936, 2.2578001022338867, 0, -1.6026999950408936 ]

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

-925.0824

null

NIST

kJ/mol

null

-829.344112

kJ/mol

MOPAC_4203/PM7_reference

Titanium dibromide

4,203

0

3

Br[Ti]Br

3.1.0

Br[Ti]Br

2024.03.5

[Ti](Br)Br

20240905

[ "DEBUG", "TRIPLET", "UHF", "SYMMETRY", "PM7" ]

Titanium dibromide H=-42.8 HR=NIST

[ 1, 2, 3 ]

[ 35, 22, 35 ]

[ "Br", "Ti", "Br" ]

[ 0, 0, 0, 2.3308000564575195, 0, 0, 4.661600112915039, 0, 0.015599999576807022 ]

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

-179.0752

null

NIST

kJ/mol

null

-100.181696

kJ/mol

MOPAC_4204/PM7_reference

Titanium dichloride

4,204

0

3

Cl[Ti]Cl

3.1.0

Cl[Ti]Cl

2024.03.5

Cl[Ti]Cl

20240905

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

Titanium dichloride H=-56.7 HR=NIST

[ 1, 2, 3 ]

[ 17, 22, 17 ]

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

[ 0, 0, 0, 2.1277999877929688, 0, 0, 4.2555999755859375, 0, 0.004900000058114529 ]

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

-237.2328

null

NIST

kJ/mol

null

-219.475904

kJ/mol

MOPAC_4205/PM7_reference

Titanium difluoride

4,205

0

3

F[Ti]F

3.1.0

F[Ti]F

2024.03.5

F[Ti]F

20240905

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

Titanium difluoride H=-164.5 HR=NIST

[ 1, 2, 3 ]

[ 9, 22, 9 ]

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

[ 0, 0, 0, 1.710800051689148, 0, 0, 3.4214999675750732, 0, 0.00039999998989515007 ]

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

-688.268

null

NIST

kJ/mol

null

-600.671776

kJ/mol

MOPAC_4206/PM7_reference

Titanium diiodide

4,206

0

3

I[Ti]I

3.1.0

I[Ti]I

2024.03.5

[Ti](I)I

20240905

[ "SHIFT=10", "UHF", "TRIPLET", "SYMMETRY", "PM7" ]

Titanium diiodide H=-4.7 HR=NIST

[ 1, 2, 3 ]

[ 53, 22, 53 ]

[ "I", "Ti", "I" ]

[ 0, 0, 0, 2.6854000091552734, 0, 0, 5.370800018310547, 0, 0.0031999999191612005 ]

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

-19.6648

null

NIST

kJ/mol

null

27.196

kJ/mol

MOPAC_4207/PM7_reference

Titanium dioxide

4,207

0

1

[O][Ti][O]

3.1.0

[O-][Ti][O-]

2024.03.5

[O][Ti][O]

20240905

[ "SYMMETRY", "PM7" ]

Titanium dioxide H=-73.0 HR=NIST

[ 1, 2, 3 ]

[ 8, 22, 8 ]

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

[ 0, 0, 0, 1.666599988937378, 0, 0, 2.306299924850464, 0, 1.5389000177383423 ]

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

-305.432

null

NIST

kJ/mol

null

-292.532728

kJ/mol

MOPAC_4208/PM7_reference

Titanium monoxide

4,208

0

1

O=[Ti]

3.1.0

O=[Ti]

2024.03.5

O=[Ti]

20240905

[ "MECI", "PM7" ]

Titanium monoxide H=13.0 HR=NIST

[ 1, 2 ]

[ 8, 22 ]

[ "O", "Ti" ]

[ 0, 0, 0, 1.6753000020980835, 0, 0 ]

[ 1, 2, 2 ]

54.392

null

NIST

kJ/mol

null

71.558952

kJ/mol

MOPAC_4209/PM7_reference

Titanium pentafluoride anion

4,209

-1

1

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

3.1.0

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

2024.03.5

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

20240905

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

Titanium pentafluoride anion H=-515.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.777999997138977, 0, 0, 1.7829999923706055, 0, 1.7785999774932861, 1.781000018119812, -1.5450999736785889, -0.8809000253677368, 3.5559000968933105, 0.010400000028312206, -0.008299999870359898, 1.7699999809265137, 1.538599967956543, -0.8927000164985657 ]

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

-2,154.76

null

NIST

kJ/mol

null

-2,072.736864

kJ/mol

MOPAC_4210/PM7_reference

Titanium tetra(diethylamine)

4,210

0

1

CCN([Ti](N(CC)CC)(N(CC)CC)N(CC)CC)CC

3.1.0

CCN(CC)[Ti](N(CC)CC)(N(CC)CC)N(CC)CC

2024.03.5

CCN(CC)[Ti](N(CC)CC)(N(CC)CC)N(CC)CC

20240905

[ "PM7" ]

Titanium tetra(diethylamine) H=-93.76 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, 61 ]

[ 22, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 7, 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, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9326000213623047, 0, 0, 2.727299928665161, 0, 1.2400000095367432, 3.376499891281128, 1.358299970626831, 1.5744999647140503, 2.7727999687194824, -0.03519999980926514, -1.207800030708313, -0.47620001435279846, -1.881600022315979, 0.16019999980926514, 3.1682000160217285, 1.364300012588501, -1.7229000329971313, -0.7081999778747559, -0.01209999993443489, -2.8798999786376953, 0.15610000491142273, 0.7355999946594238, -3.9168999195098877, -0.597100019454956, 0.8381999731063843, 1.6348999738693237, -1.6620999574661255, 1.9035999774932861, -1.7130000591278076, -3.169600009918213, 1.5782999992370605, -1.655900001525879, 0.3930000066757202, -2.939300060272217, 0.698199987411499, -0.8259000182151794, 0.7010999917984009, -1.5947999954223633, 0.1469999998807907, -3.236599922180176, 2.191200017929077, -1.773800015449524, -2.402100086212158, -0.30250000953674316, -2.868299961090088, -2.3922998905181885, 0.784600019454956, -0.4129999876022339, 2.296099901199341, 1.7510000467300415, -1.7460999488830566, 3.0722999572753906, 1.8142999410629272, -1.216599941253662, 0.25440001487731934, 2.8285999298095703, -0.288100004196167, 0.27639999985694885, 4.061200141906738, 3.5230000019073486, -0.7810999751091003, 1.1890000104904175, 2.0736000537872314, -0.296999990940094, 2.099100112915039, 3.7464001178741455, 1.367300033569336, 2.603300094604492, 2.653700113296509, 2.1756999492645264, 1.4722000360488892, 4.217800140380859, 1.5744999647140503, 0.9103999733924866, 2.2244999408721924, -0.5722000002861023, -2.021899938583374, 3.698899984359741, -0.6305000185966492, -1.0311000347137451, 3.6884000301361084, 1.2920000553131104, -2.681299924850464, 3.8243000507354736, 1.8806999921798706, -1.016700029373169, 2.285799980163574, 2.000699996948242, -1.8634999990463257, -1.7194000482559204, -0.1941000074148178, -3.316800117492676, -0.26330000162124634, -1.0257999897003174, -2.715100049972534, 0.28949999809265137, 0.13120000064373016, -4.817800045013428, 1.1497000455856323, 0.9631999731063843, -3.5134999752044678, -0.29980000853538513, 1.6849000453948975, -4.212299823760986, -1.4127000570297241, 2.6166999340057373, -0.8907999992370605, -1.4428000450134277, 2.4551000595092773, -2.657099962234497, -3.7683000564575195, 2.4883999824523926, -1.7404999732971191, -3.4312000274658203, 1.0870000123977661, -0.7110000252723694, -3.4609999656677246, 0.9004999995231628, -2.4635000228881836, 0.27300000190734863, -3.884500026702881, 0.11729999631643295, 1.4634000062942505, -2.64520001411438, 0.567799985408783, 0.8445000052452087, -3.9955999851226807, 2.554500102996826, -0.8708000183105469, -3.5985000133514404, 2.363600015640259, 0.2818000018596649, -2.3359999656677246, 2.8024001121520996, -2.138200044631958, -1.7929999828338623, -1.1672999858856201, -1.6658999919891357, -3.4409000873565674, -0.6955999732017517, -3.793100118637085, -2.8331000804901123, 0.4025000035762787, -3.0966999530792236, -1.3694000244140625, 1.1074999570846558, -2.56030011177063, -2.9558000564575195, 1.6698999404907227, 0.18729999661445618, 2.6793999671936035, 0.8853999972343445, 0.1914999932050705, 2.5387001037597656, 2.6582999229431152, -1.5870000123977661, 4.134900093078613, 1.6134999990463257, -2.2132999897003174, 2.980799913406372, 2.7988998889923096, -2.4635000228881836, 2.6928000450134277, 1.0764000415802002, -2.1702001094818115, 0.775600016117096, 3.0762999057769775, -1.4967999458312988, -0.8062999844551086, 2.6113998889923096, -0.7056000232696533, -0.328900009393692, 4.870100021362305, -0.14489999413490295, 1.2930999994277954, 4.4375, 0.7010999917984009, -0.12620000541210175, 3.8157999515533447 ]

[ 1, 14, 1, 1, 2, 1, 1, 6, 1, 1, 10, 1, 2, 5, 1, 2, 3, 1, 3, 22, 1, 3, 4, 1, 3, 23, 1, 4, 26, 1, 4, 25, 1, 4, 24, 1, 5, 27, 1, 5, 7, 1, 5, 28, 1, 6, 16, 1, 6, 13, 1, 7, 29, 1, 7, 31, 1, 7, 30, 1, 8, 9, 1, 8, 32, 1, 8, 33, 1, 8, 14, 1, 9, 34, 1, 9, 36, 1, 9, 35, 1, 10, 18, 1, 10, 20, 1, 11, 38, 1, 11, 12, 1, 11, 14, 1, 11, 37, 1, 12, 41, 1, 12, 39, 1, 12, 40, 1, 13, 42, 1, 13, 43, 1, 13, 15, 1, 15, 45, 1, 15, 44, 1, 15, 46, 1, 16, 47, 1, 16, 48, 1, 16, 17, 1, 17, 49, 1, 17, 50, 1, 17, 51, 1, 18, 52, 1, 18, 19, 1, 18, 53, 1, 19, 56, 1, 19, 54, 1, 19, 55, 1, 20, 58, 1, 20, 57, 1, 20, 21, 1, 21, 61, 1, 21, 60, 1, 21, 59, 1 ]

-392.29184

null

NIST

kJ/mol

null

-432.408032

kJ/mol

MOPAC_4211/PM7_reference

Titanium tetra-n-butoxide

4,211

0

1

CCCCO[Ti](OCCCC)(OCCCC)OCCCC

3.1.0

CCCCO[Ti](OCCCC)(OCCCC)OCCCC

2024.03.5

CCCCO[Ti](OCCCC)(OCCCC)OCCCC

20240905

[ "PM7" ]

Titanium tetra-n-butoxide H=-377.15 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" ]

[ 0.007600000128149986, 0.015399999916553497, 0.013700000010430813, 1.7934000492095947, 0.005799999926239252, 0.003599999938160181, 3.161900043487549, -0.01769999973475933, -0.00860000029206276, 3.698699951171875, 1.3898999691009521, 0.3124000132083893, 5.229899883270264, 1.3880000114440918, 0.3156000077724457, -0.6151999831199646, 1.6327999830245972, 0.44279998540878296, -1.1138999462127686, 2.8668999671936035, 0.761900007724762, 0.04259999841451645, 3.7906999588012695, 1.1888999938964844, -0.492000013589859, 5.182199954986572, 1.5378999710083008, -0.5986999869346619, -0.41609999537467957, -1.6096999645233154, -1.0635000467300415, -0.7368999719619751, -2.857100009918213, -1.385599970817566, -2.242500066757202, -2.9096999168395996, -1.8187999725341797, -2.6647000312805176, -4.316999912261963, -0.5644999742507935, -1.1718000173568726, 1.2186000347137451, -1.0068000555038452, -2.0813000202178955, 2.140700101852417, -2.183500051498413, -2.87719988822937, 1.545300006866455, -2.691999912261963, -3.908600091934204, 2.5560998916625977, 5.771399974822998, 2.7820000648498535, 0.6334999799728394, 0.6455000042915344, 6.108500003814697, 1.9696999788284302, -3.222399950027466, -2.164099931716919, -4.660999774932861, -3.8594000339508057, -4.708199977874756, 1.9773000478744507, 3.4827001094818115, -0.3538999855518341, -1.017199993133545, 3.4928998947143555, -0.7597000002861023, 0.7483999729156494, 3.3046000003814697, 1.7237000465393066, 1.2903000116348267, 3.3083999156951904, 2.113800048828125, -0.4268999993801117, 5.61329984664917, 1.0505000352859497, -0.6660000085830688, 5.609000205993652, 0.6589000225067139, 1.0568000078201294, -1.8486000299453735, 2.7307000160217285, 1.5836999416351318, -1.6368000507354736, 3.2602999210357666, -0.1356000006198883, 0.7912999987602234, 3.848900079727173, 0.37700000405311584, 0.574999988079071, 3.345900058746338, 2.0501999855041504, -1.2455999851226807, 5.110099792480469, 2.345400094985962, -1.0211999416351318, 5.617000102996826, 0.6682999730110168, -0.27399998903274536, -0.4666999876499176, -3.5894999504089355, -1.9687000513076782, -0.12189999967813492, -3.0459001064300537, -2.1702001094818115, -2.4811999797821045, -2.1679000854492188, -0.49399998784065247, -2.8166000843048096, -2.5922999382019043, -1.7928999662399292, -3.7692999839782715, -4.393899917602539, -1.09089994430542, -2.2987000942230225, -5.066299915313721, -1.3152999877929688, -1.5185999870300293, 3.046999931335449, -0.1534000039100647, -2.7455999851226807, 2.3935999870300293, -1.8630000352859497, -3.3696999549865723, 0.6083999872207642, -2.9923999309539795, -2.181999921798706, 1.2523000240325928, -3.0083999633789062, -3.403599977493286, 3.4886999130249023, -1.8731000423431396, -4.594699859619141, 2.8447999954223633, 6.866300106048584, 2.791599988937378, 0.6424999833106995, 5.430300235748291, 3.1291000843048096, 1.6154999732971191, 5.441400051116943, 3.517699956893921, -0.1088000014424324, 0.27160000801086426, 7.105500221252441, 2.2249999046325684, 1.3880000114440918, 6.229100227355957, 1.1728999614715576, 1.1678999662399292, 5.717100143432617, 2.849900007247925, -3.531599998474121, -2.4983999729156494, -5.656799793243408, -3.275700092315674, -1.0699000358581543, -4.651199817657471, -3.9632999897003174, -2.5341999530792236, -3.9435999393463135, -4.226200103759766, -5.450399875640869, 2.694200038909912, -3.565999984741211, -5.245100021362305, 1.0681999921798706, -4.701499938964844, -4.057199954986572, 1.7170000076293945 ]

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

-1,577.9956

null

NIST

kJ/mol

null

-1,582.756992

kJ/mol

MOPAC_4212/PM7_reference

Titanium tetrabromide

4,212

0

1

Br[Ti](Br)(Br)Br

3.1.0

Br[Ti](Br)(Br)Br

2024.03.5

[Ti](Br)(Br)(Br)Br

20240905

[ "PM7" ]

Titanium tetrabromide H=-131.5 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 35, 22, 35, 35, 35 ]

[ "Br", "Ti", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.373800039291382, 0, 0, 3.16510009765625, 0, 2.23799991607666, 3.1649999618530273, -1.9378999471664429, -1.1195000410079956, 3.1649999618530273, 1.9385000467300415, -1.118399977684021 ]

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

-550.196

null

NIST

kJ/mol

null

-532.342872

kJ/mol

MOPAC_4213/PM7_reference

Titanium tetrachloride

4,213

0

1

Cl[Ti](Cl)(Cl)Cl

3.1.0

Cl[Ti](Cl)(Cl)Cl

2024.03.5

Cl[Ti](Cl)(Cl)Cl

20240905

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

Titanium tetrachloride I=11.7 IR=LLNBS82 H=-182.4 HR=NIST S=84.42 CP=22.8

[ 1, 2, 3, 4, 5 ]

[ 17, 22, 17, 17, 17 ]

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

[ 0, 0, 0, 2.180299997329712, 0, 0, 2.907099962234497, 0, 2.0555999279022217, 2.907099962234497, -1.7802000045776367, -1.0277999639511108, 2.907099962234497, 1.7802000045776367, -1.0277999639511108 ]

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

-763.1616

null

NIST

kJ/mol

11.7

null

LLNBS82

eV

353.21328

J/mol/K

95.3952

J/mol/K

null

-680.682408

kJ/mol

MOPAC_4214/PM7_reference

Titanium tetrafluoride anion

4,214

-1

2

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

3.1.0

F[Ti](F)(F)F

2024.03.5

F[Ti](F)(F)F

20240905

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

Titanium tetrafluoride anion H=-426.3 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 22, 9, 9, 9 ]

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

[ 0, 0, 0, 1.7698999643325806, 0, 0, 1.770300030708313, 0, 1.7698999643325806, 3.539900064468384, 0.00430000014603138, 0.00009999999747378752, 1.7700999975204468, -0.0020000000949949026, -1.7698999643325806 ]

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

-1,783.6392

null

NIST

kJ/mol

null

-1,723.435624

kJ/mol

MOPAC_4215/PM7_reference

Titanium tetrafluoride

4,215

0

1

F[Ti](F)(F)F

3.1.0

F[Ti](F)(F)F

2024.03.5

F[Ti](F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Titanium tetrafluoride H=-370.8 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 22, 9, 9, 9 ]

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

[ 0, 0, 0, 1.719099998474121, 0, 0, 2.292099952697754, 0, 1.6208000183105469, 2.292099952697754, -1.4035999774932861, -0.8104000091552734, 2.292099952697754, 1.4035999774932861, -0.8104000091552734 ]

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

-1,551.4272

null

NIST

kJ/mol

null

-1,427.384152

kJ/mol

MOPAC_4216/PM7_reference

Titanium tetraiodide

4,216

0

1

I[Ti](I)(I)I

3.1.0

I[Ti](I)(I)I

2024.03.5

[Ti](I)(I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Titanium tetraiodide H=-66.27 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 53, 22, 53, 53, 53 ]

[ "I", "Ti", "I", "I", "I" ]

[ 0, 0, 0, 2.7147998809814453, 0, 0, 3.6196999549865723, 0, 2.559499979019165, 3.6196999549865723, -2.216599941253662, -1.2798000574111938, 3.6196999549865723, 2.216599941253662, -1.2798000574111938 ]

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

-277.27368

null

NIST

kJ/mol

null

-386.254328

kJ/mol

MOPAC_4217/PM7_reference

Titanium tetraisopropoxide

4,217

0

1

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

3.1.0

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

2024.03.5

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

20240905

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

Titanium tetraisopropoxide H=-360.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.785599946975708, 0, 0, 3.154599905014038, 0, 0.03959999978542328, 3.6347999572753906, 1.3906999826431274, 0.48890000581741333, 3.6221001148223877, -1.0931999683380127, 1.0155999660491943, -0.6001999974250793, -1.6548000574111938, -0.29840001463890076, -1.0794999599456787, -2.9230000972747803, -0.4936999976634979, -2.3759000301361084, -2.8394999504089355, -1.3173999786376953, -1.3315000534057617, -3.574700117111206, 0.8766999840736389, -0.588699996471405, 0.5828999876976013, 1.5820000171661377, -1.079800009727478, 1.0507999658584595, 2.7715001106262207, -2.59879994392395, 0.8126000165939331, 2.8085999488830566, -0.7470999956130981, 2.5483999252319336, 2.887399911880493, -0.5914999842643738, 1.0893000364303589, -1.2853000164031982, -0.9991000294685364, 1.9428000450134277, -2.275700092315674, -0.4634000062942505, 1.4293999671936035, -3.6229000091552734, -0.4666000008583069, 3.352099895477295, -1.964400053024292, 3.5037999153137207, -0.22130000591278076, -1.000599980354309, 4.724699974060059, 1.4520000219345093, 0.5001999735832214, 3.2646000385284424, 1.6259000301361084, 1.4936000108718872, 3.2502999305725098, 2.1665000915527344, -0.1835000067949295, 4.711299896240234, -1.152500033378601, 1.0555000305175781, 3.232100009918213, -2.072200059890747, 0.7128000259399414, 3.2490999698638916, -0.8989999890327454, 2.0280001163482666, -0.2879999876022339, -3.4798998832702637, -1.0563000440597534, -2.781399965286255, -3.831399917602539, -1.524999976158142, -2.1933999061584473, -2.3320000171661377, -2.2720999717712402, -3.1391000747680664, -2.257699966430664, -0.7875999808311462, -1.6805000305175781, -4.603499889373779, 0.7706000208854675, -2.0810999870300293, -3.012200117111206, 1.4453999996185303, -0.4131999909877777, -3.579699993133545, 1.4759999513626099, -0.567799985408783, 0.46799999475479126, 3.578700065612793, -3.0309998989105225, 1.1414999961853027, 3.755500078201294, -2.825200080871582, -0.2515999972820282, 2.6745998859405518, -3.09879994392395, 1.3507000207901, 1.9947999715805054, -1.0885000228881836, 2.9602999687194824, 3.838900089263916, -1.216599941253662, 3.1166999340057373, 2.0761001110076904, 0.3343000113964081, 2.7095999717712402, 2.8069000244140625, -2.118499994277954, 1.9319000244140625, -2.2644999027252197, -0.7915999889373779, 2.062000036239624, -4.449699878692627, -0.8093000054359436, 0.4059999883174896, -3.8101999759674072, 0.6326000094413757, 1.4013999700546265, -3.6229000091552734, -0.7980999946594238, 4.077099800109863, -2.710200071334839, 0.6292999982833862, 3.3589999675750732, -1.938599944114685, -0.8120999932289124, 3.6851999759674072, -0.9786999821662903 ]

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

-1,507.9136

null

NIST

kJ/mol

null

-1,563.217712

kJ/mol

MOPAC_4218/PM7_reference

Titanium tetrapropoxide

4,218

0

1

CCCO[Ti](OCCC)(OCCC)OCCC

3.1.0

CCCO[Ti](OCCC)(OCCC)OCCC

2024.03.5

CCCO[Ti](OCCC)(OCCC)OCCC

20240905

[ "PM7" ]

Titanium tetrapropoxide H=-355.74 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 ]

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

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

[ 0, 0, 0, 1.784600019454956, 0, 0, 3.153599977493286, -0.013799999840557575, 0, 3.6749000549316406, 1.3280999660491943, 0.5491999983787537, 5.200099945068359, 1.3411999940872192, 0.5521000027656555, -0.6019999980926514, -1.128499984741211, 1.2473000288009644, -1.0580999851226807, -1.9905999898910522, 2.2083001136779785, 0.029600000008940697, -2.1793999671936035, 3.2836999893188477, -0.45350000262260437, -3.1414999961853027, 4.364299774169922, -0.5942999720573425, 1.6461999416351318, 0.3571000099182129, -1.0595999956130981, 2.906899929046631, 0.6207000017166138, -2.424099922180176, 3.100600004196167, -0.06949999928474426, -2.964900016784668, 4.500999927520752, 0.20190000534057617, -0.5996000170707703, -0.5170999765396118, -1.6003999710083008, -1.0576000213623047, -0.929099977016449, -2.8231000900268555, -1.24399995803833, -2.4590001106262207, -2.8076999187469482, -1.7473000288009644, -2.945199966430664, -4.163099765777588, 3.4879000186920166, -0.1808999925851822, -1.045300006866455, 3.4830000400543213, -0.8652999997138977, 0.6322000026702881, 3.276599884033203, 1.4916000366210938, 1.5681999921798706, 3.2746999263763428, 2.158600091934204, -0.0625, 5.5858001708984375, 2.288800001144409, 0.9452000260353088, 5.606900215148926, 1.2173999547958374, -0.45809999108314514, 5.610499858856201, 0.5389000177383423, 1.1757999658584595, -1.3030999898910522, -2.9514999389648438, 1.7092000246047974, -1.982200026512146, -1.5529999732971191, 2.6410000324249268, 0.2948000133037567, -1.1972999572753906, 3.719599962234497, 0.9574000239372253, -2.5532000064849854, 2.810699939727783, 0.30869999527931213, -3.280900001525879, 5.139400005340576, -0.6814000010490417, -4.130799770355225, 3.9514000415802, -1.3581000566482544, -2.7720000743865967, 4.860400199890137, -0.30790001153945923, 3.6296000480651855, 0.23989999294281006, -1.144700050354004, 3.010999917984009, 1.7226999998092651, -3.1328001022338867, 2.3296000957489014, 0.28760001063346863, -2.317500114440918, 2.924299955368042, -1.1568000316619873, -3.9368999004364014, 4.649400234222412, -0.28279998898506165, -2.289099931716919, 5.2754998207092285, -0.17800000309944153, -3.106100082397461, 4.679100036621094, 1.2740000486373901, -0.31040000915527344, -0.6205000281333923, -3.5843000411987305, -2.0179998874664307, -0.40639999508857727, -3.0164999961853027, -1.9498000144958496, -2.738300085067749, -2.0023999214172363, -0.28610000014305115, -2.946899890899658, -2.5448999404907227, -1.879699945449829, -4.0329999923706055, -4.168300151824951, -1.0444999933242798, -2.698499917984009, -4.967100143432617, -2.714600086212158, -2.4981000423431396, -4.418399810791016 ]

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

-1,488.41616

null

NIST

kJ/mol

null

-1,499.415896

kJ/mol

MOPAC_4219/PM7_reference

Titanium tribromide

4,219

0

2

Br[Ti](Br)Br

3.1.0

Br[Ti](Br)Br

2024.03.5

[Ti](Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Titanium tribromide H=-89.6 HR=NIST

[ 1, 2, 3, 4 ]

[ 35, 22, 35, 35 ]

[ "Br", "Ti", "Br", "Br" ]

[ 0, 0, 0, 2.3496999740600586, 0, 0, 3.524600028991699, 0, 2.034899950027466, 3.524600028991699, 0, -2.034899950027466 ]

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

-374.8864

null

NIST

kJ/mol

null

-343.518952

kJ/mol

MOPAC_4220/PM7_reference

Titanium trichloride

4,220

0

2

Cl[Ti](Cl)Cl

3.1.0

Cl[Ti](Cl)Cl

2024.03.5

Cl[Ti](Cl)Cl

20240905

[ "DEBUG", "LARGE", "SYMMETRY", "PM7" ]

Titanium trichloride H=-128.9 HR=NIST

[ 1, 2, 3, 4 ]

[ 17, 22, 17, 17 ]

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

[ 0, 0, 0, 2.1417999267578125, 0, 0, 3.212599992752075, 0, 1.8547999858856201, 3.212599992752075, 0, -1.8547999858856201 ]

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

-539.3176

null

NIST

kJ/mol

null

-484.84192

kJ/mol

MOPAC_4221/PM7_reference

Titanium trifluoride

4,221

0

2

F[Ti](F)F

3.1.0

F[Ti](F)F

2024.03.5

F[Ti](F)F

20240905

[ "SYMMETRY", "PM7" ]

Titanium trifluoride H=-248.1 HR=NIST

[ 1, 2, 3, 4 ]

[ 9, 22, 9, 9 ]

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

[ 0, 0, 0, 1.7080999612808228, 0, 0, 2.5620999336242676, 0, 1.479200005531311, 2.5620999336242676, 0, -1.479200005531311 ]

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

-1,038.0504

null

NIST

kJ/mol

null

-1,052.46428

kJ/mol

MOPAC_4222/PM7_reference

Titanium triiodide

4,222

0

2

I[Ti](I)I

3.1.0

I[Ti](I)I

2024.03.5

[Ti](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Titanium triiodide H=-35.9 HR=NIST

[ 1, 2, 3, 4 ]

[ 53, 22, 53, 53 ]

[ "I", "Ti", "I", "I" ]

[ 0, 0, 0, 2.7021000385284424, 0, 0, 4.053199768066406, 0, 2.340100049972534, 4.053199768066406, 0, -2.340100049972534 ]

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

-150.2056

null

NIST

kJ/mol

null

-212.81916

kJ/mol

MOPAC_4223/PM7_reference

Titanium(I) bromide

4,223

0

2

[Ti]Br

3.1.0

[Ti]Br

2024.03.5

[Ti]Br

20240905

[ "PM7" ]

Titanium(I) bromide I=4.49 IR=PW91D D=3.50 DR=PW91D

[ 1, 2 ]

[ 22, 35 ]

[ "Ti", "Br" ]

[ 0, 0, 0, 2.296799898147583, 0, 0 ]

[ 1, 2, 1 ]

null

4.49

null

PW91D

eV

null

3.5

PW91D

D

8.301056

kJ/mol

MOPAC_4224/PM7_reference

Titanium(I) chloride

4,224

0

2

Cl[Ti]

3.1.0

Cl[Ti]

2024.03.5

Cl[Ti]

20240905

[ "PM7" ]

Titanium(I) chloride I=4.40 IR=PW91D D=4.25 DR=PW91D

[ 1, 2 ]

[ 22, 17 ]

[ "Ti", "Cl" ]

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

[ 1, 2, 1 ]

null

4.4

null

PW91D

eV

null

4.25

PW91D

D

-28.668768

kJ/mol

MOPAC_4225/PM7_reference

Titanium(I) fluoride

4,225

0

2

F[Ti]

3.1.0

F[Ti]

2024.03.5

F[Ti]

20240905

[ "PM7" ]

Titanium(I) fluoride I=4.15 IR=PW91D D=2.69 DR=PW91D

[ 1, 2 ]

[ 22, 9 ]

[ "Ti", "F" ]

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

[ 1, 2, 1 ]

null

4.15

null

PW91D

eV

null

2.69

PW91D

D

-187.397176

kJ/mol

MOPAC_4226/PM7_reference

Titanium(I) iodide

4,226

0

4

[Ti]I

3.1.0

[Ti]I

2024.03.5

[Ti]I

20240905

[ "UHF", "QUARTET", "PM7" ]

Titanium(I) iodide I=4.32 IR=PW91D D=4.01 DR=PW91D

[ 1, 2 ]

[ 22, 53 ]

[ "Ti", "I" ]

[ 0, 0, 0, 2.617500066757202, 0, 0 ]

[ 1, 2, 1 ]

null

4.32

null

PW91D

eV

null

4.01

PW91D

D

-6.723688

kJ/mol

MOPAC_4227/PM7_reference

Titanium(III) tetrachloride 2E

4,227

-1

2

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

3.1.0

Cl[Ti](Cl)(Cl)Cl

2024.03.5

Cl[Ti](Cl)(Cl)Cl

20240905

[ "SHIFT=80", "SYMMETRY", "CHARGE=-1", "OPEN(1,9)", "MECI", "ALLVECS", "PM7" ]

Titanium(III) tetrachloride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 17, 22, 17, 17, 17 ]

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

[ 0, 0, 0, 2.237499952316284, 0, 0, 2.983299970626831, 0, 2.109499931335449, 2.983299970626831, -1.8269000053405762, -1.0547000169754028, 2.983299970626831, 1.8269000053405762, -1.0547000169754028 ]

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

0

null

GS

kJ/mol

null

-921.220568

kJ/mol

MOPAC_4228/PM7_reference

Titanium(III) tetrafluoride 2E

4,228

-1

2

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

3.1.0

F[Ti](F)(F)F

2024.03.5

F[Ti](F)(F)F

20240905

[ "SHIFT=80", "SYMMETRY", "CHARGE=-1", "OPEN(1,9)", "MECI", "ALLVECS", "PM7" ]

Titanium(III) tetrafluoride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 9, 22, 9, 9, 9 ]

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

[ 0, 0, 0, 1.8101999759674072, 0, 0, 2.413599967956543, 0, 1.7065999507904053, 2.413599967956543, -1.4780000448226929, -0.8532999753952026, 2.413599967956543, 1.4780000448226929, -0.8532999753952026 ]

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

0

null

GS

kJ/mol

null

-1,550.498352

kJ/mol

MOPAC_4229/PM7_reference

Titanium(IV) oxide dibromide

4,229

0

1

[O][Ti](Br)Br

3.1.0

[O-][Ti](Br)Br

2024.03.5

[O][Ti](Br)Br

20240905

[ "PM7" ]

Titanium(IV) oxide dibromide I=7.30 IR=PW91D D=2.856 DR=PW91D

[ 1, 2, 3, 4 ]

[ 22, 35, 35, 8 ]

[ "Ti", "Br", "Br", "O" ]

[ 0, 0, 0, 2.4138998985290527, 0, 0, -0.4271000027656555, 0, -2.3740999698638916, -0.30059999227523804, -1.6023999452590942, 0.35040000081062317 ]

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

null

7.3

null

PW91D

eV

null

2.856

PW91D

D

-450.487096

kJ/mol

MOPAC_4230/PM7_reference

Titanium(IV) oxide dichloride

4,230

0

1

Cl[Ti](=O)Cl

3.1.0

O=[Ti](Cl)Cl

2024.03.5

O=[Ti](Cl)Cl

20240905

[ "PM7" ]

Titanium(IV) oxide dichloride I=7.89 IR=PW91D D=2.98 DR=PW91D H=-130.39 HR=NIST

[ 1, 2, 3, 4 ]

[ 22, 17, 17, 8 ]

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

[ 0, 0, 0, 2.1570000648498535, 0, 0, -1.2382999658584595, 0, -1.766700029373169, -0.7645999789237976, -0.015200000256299973, 1.454699993133545 ]

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

-545.55176

null

NIST

kJ/mol

7.89

null

PW91D

eV

null

2.98

PW91D

D

-450.44944

kJ/mol

MOPAC_4231/PM7_reference

Titanium(IV) oxide difluoride

4,231

0

1

F[Ti](=O)F

3.1.0

O=[Ti](F)F

2024.03.5

O=[Ti](F)F

20240905

[ "PM7" ]

Titanium(IV) oxide difluoride I=8.13 IR=PW91D D=3.28 DR=PW91D

[ 1, 2, 3, 4 ]

[ 22, 9, 9, 8 ]

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

[ 0, 0, 0, 1.7187999486923218, 0, 0, -1.2594000101089478, 0, -1.1699999570846558, -0.6022999882698059, -0.03480000048875809, 1.5225000381469727 ]

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

null

8.13

null

PW91D

eV

null

3.28

PW91D

D

-829.365032

kJ/mol

MOPAC_4232/PM7_reference

Titanium(IV) oxide diiodide

4,232

0

1

I[Ti](=O)I

3.1.0

O=[Ti](I)I

2024.03.5

O=[Ti](I)I

20240905

[ "PM7" ]

Titanium(IV) oxide diiodide I=6.67 IR=PW91D D=2.72 DR=PW91D

[ 1, 2, 3, 4 ]

[ 22, 53, 53, 8 ]

[ "Ti", "I", "I", "O" ]

[ 0, 0, 0, 2.714400053024292, 0, 0, -1.9738999605178833, 0, -1.8615000247955322, -0.6151999831199646, -0.014999999664723873, 1.5355000495910645 ]

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

null

6.67

null

PW91D

eV

null

2.72

PW91D

D

-256.349496

kJ/mol

MOPAC_4233/PM7_reference

Titanium, atom

4,233

0

3

[Ti]

3.1.0

[Ti]

2024.03.5

[Ti]

20240905

[ "GEO-OK", "TRIPLET", "OPEN(2,5)", "MECI", "PM7" ]

Titanium, atom HR=NIST H=112.3

[ 1 ]

[ 22 ]

[ "Ti" ]

[ 0, 0, 0 ]

[]

469.8632

null

NIST

kJ/mol

null

469.8632

kJ/mol

MOPAC_4234/PM7_reference

Titanium, cation

4,234

1

2

[Ti+]

3.1.0

[Ti]

2024.03.5

[Ti]

20240905

[ "CHARGE=1", "OPEN(1,5)", "MECI", "PM7" ]

Titanium, cation HR=NIST H=268.94

[ 1 ]

[ 22 ]

[ "Ti" ]

[ 0, 0, 0 ]

[]

1,125.24496

null

NIST

kJ/mol

null

1,504.955512

kJ/mol

MOPAC_4235/PM7_reference

Tl(I)(H2O)4

4,235

1

O.O.O.O.[Tl+]

3.1.0

O.O.O.O.[Tl]

2024.03.5

O.O.O.O.[Tl]

20240905

[ "CHARGE=1", "PM7" ]

Tl(I)(H2O)4 H=-69.6 HR=PW91D

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

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

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

[ 0, 0, 0, 2.729300022125244, 0, 0, -2.733599901199341, 0, -0.031099999323487282, 0.0044999998062849045, -1.8034000396728516, -2.049099922180176, -0.01940000057220459, 1.8042000532150269, 2.0529000759124756, 3.3178000450134277, -0.553600013256073, 0.5260000228881836, 3.31850004196167, 0.5590000152587891, -0.519599974155426, -3.316499948501587, 0.6014000177383423, -0.5085999965667725, -3.328000068664551, -0.5709999799728394, 0.46880000829696655, -0.048500001430511475, -2.7641000747680664, -1.986799955368042, -0.002199999988079071, -1.61899995803833, -2.9953999519348145, -0.05299999937415123, 1.6204999685287476, 2.998699903488159, 0.00139999995008111, 2.7660999298095703, 1.9911999702453613 ]

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

-291.2064

null

PW91D

kJ/mol

null

-394.99052

kJ/mol

MOPAC_4236/PM7_reference

Tl(I)N3(+) (DUCDIO)

4,236

1

CN1CCN(C)CC[N](CC1)(C)[Tl+]

3.1.0

CN1CCN(C)CC[N+](C)([Tl])CC1

2024.03.5

CN1CCN(C)CC[N](C)(CC1)[Tl]

20240905

[ "CHARGE=1", "PM7" ]

Tl(I)N3(+) (DUCDIO) H=140.5 HR=PW91D

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

[ 81, 7, 7, 7, 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 ]

[ "Tl", "N", "N", "N", "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" ]

[ 0, 0, 0, 2.196000099182129, 0, 0, 2.64739990234375, 0, -3.7451000213623047, 1.8467999696731567, 2.4184999465942383, -1.8008999824523926, 2.786799907684326, -0.5909000039100647, -1.2511999607086182, 1.9282000064849854, -0.4189999997615814, -2.5378000736236572, 3.229599952697754, 1.357200026512146, -3.682800054550171, 2.220400094985962, 2.441200017929077, -3.244499921798706, 3.0044000148773193, 2.3250999450683594, -0.8946999907493591, 2.705699920654297, 1.3899999856948853, 0.30239999294281006, 2.615600109100342, -0.8694999814033508, 1.152899980545044, 3.662600040435791, -0.9854999780654907, -4.168399810791016, 1.0250999927520752, 3.6124000549316406, -1.4917000532150269, 2.9570000171661377, -1.6821000576019287, -1.098099946975708, 3.800299882888794, -0.16539999842643738, -1.4271999597549438, 1.4342000484466553, -1.3905999660491943, -2.780900001525879, 1.1122000217437744, 0.3280999958515167, -2.412100076675415, 4.154699802398682, 1.405400037765503, -3.068000078201294, 3.543600082397461, 1.6009000539779663, -4.733399868011475, 2.6287999153137207, 3.433300018310547, -3.5469000339508057, 1.2698999643325806, 2.2929999828338623, -3.814500093460083, 3.3048999309539795, 3.3185999393463135, -0.4781999886035919, 3.9124999046325684, 1.9603999853134155, -1.426900029182434, 3.6594998836517334, 1.3198000192642212, 0.885699987411499, 1.9816999435424805, 1.8933000564575195, 0.9805999994277954, 2.2792999744415283, -0.45509999990463257, 2.1191000938415527, 3.7167000770568848, -0.9692999720573425, 1.222100019454956, 2.218899965286255, -1.8947999477386475, 1.0540000200271606, 3.1826999187469482, -1.97160005569458, -4.296899795532227, 4.516600131988525, -1.0958000421524048, -3.48580002784729, 4.046800136566162, -0.6926000118255615, -5.16480016708374, 0.10249999910593033, 3.5785999298095703, -2.0982000827789307, 1.5276000499725342, 4.573500156402588, -1.6969000101089478, 0.7289000153541565, 3.6031999588012695, -0.4325999915599823 ]

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

587.852

null

PW91D

kJ/mol

null

709.196368

kJ/mol

MOPAC_4237/PM7_reference

Tl(I)S2 (MDTCTL)

4,237

0

1

CN([C]1S[Tl]S1)C

3.1.0

CN(C)[C-]1S[Tl]S1

2024.03.5

CN(C)[C]1S[Tl]S1

20240905

[ "PM7" ]

Tl(I)S2 (MDTCTL) H=7.6 HR=PW91D

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

[ 81, 16, 16, 7, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.562700033187866, 0, 0, 0.8540999889373779, 0, 2.4166998863220215, 3.547100067138672, -0.0008999999845400453, 2.510200023651123, 5.664100170135498, -0.17020000517368317, 2.721100091934204, 5.014200210571289, -0.8583999872207642, 1.2134000062942505, 5.121600151062012, 0.9193999767303467, 1.4071999788284302, 2.9595000743865967, -0.8865000009536743, 4.3592000007629395, 4.460100173950195, 0.08299999684095383, 4.437900066375732, 2.880500078201294, 0.9036999940872192, 4.325900077819824, 4.899600028991699, -0.027400000020861626, 1.9399000406265259, 2.46560001373291, -0.00009999999747378752, 1.7444000244140625, 3.4607999324798584, 0.025599999353289604, 3.975399971008301 ]

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

31.7984

null

PW91D

kJ/mol

null

31.384184

kJ/mol

MOPAC_4238/PM7_reference

Tl(I)S3(+) (SITYAV)

4,238

1

C1C[S]2[Tl+]3[S]1CC[S]3CC2

3.1.0

C1C[S+]2CC[S+]3CC[S+]1[Tl]23

2024.03.5

C1C[S]2CC[S]3CC[S]1[Tl]23

20240905

[ "CHARGE=1", "PM7" ]

Tl(I)S3(+) (SITYAV) H=130.8 HR=PW91D

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

[ 81, 16, 16, 6, 6, 6, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.5848000049591064, 0, 0, 0.29820001125335693, 0, -2.5678999423980713, 2.115999937057495, -0.04430000111460686, -2.8125, -0.16439999639987946, 1.7338999509811401, -2.9209001064300537, 0.4973999857902527, 2.7997000217437744, -2.0757999420166016, 0.3009999990463257, 2.553800106048584, -0.2676999866962433, 1.9961999654769897, 2.726300001144409, 0.39559999108314514, 3.039400100708008, 1.7714999914169312, -0.14219999313354492, 2.670799970626831, -1.776900053024292, -1.5983999967575073, 3.975399971008301, -0.6398000121116638, -1.8894000053405762, 2.5071001052856445, 0.9629999995231628, -3.057499885559082, 2.297600030899048, -0.6365000009536743, -3.7471001148223877, -1.279099941253662, 1.7792999744415283, -2.8389999866485596, 0.024800000712275505, 1.9448000192642212, -4.001999855041504, 1.5647000074386597, 2.9326999187469482, -2.3422999382019043, 0.03500000014901161, 3.793100118637085, -2.313800096511841, 1.9020999670028687, 2.6452999114990234, 1.5075000524520874, 2.339200019836426, 3.778599977493286, 0.24040000140666962, 3.329900026321411, 2.0241000652313232, -1.181399941444397, 3.9885001182556152, 1.9038000106811523, 0.44029998779296875, 2.880000114440918, -0.6801999807357788, -1.6720000505447388 ]

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

547.2672

null

PW91D

kJ/mol

null

533.694304

kJ/mol

MOPAC_4239/PM7_reference

Tl(III)(H2O)6

4,239

3

1

O.O.O.O.O.O.[Tl+3]

3.1.0

O.O.O.O.O.O.[Tl]

2024.03.5

O.O.O.O.O.O.[Tl]

20240905

[ "CHARGE=3", "PM7" ]

Tl(III)(H2O)6 H=498.7 HR=PW91D

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

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

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

[ 0, 0, 0, 2.332900047302246, 0, 0, 0.01209999993443489, 0, -2.33270001411438, -0.09619999676942825, -2.3310000896453857, -0.021700000390410423, -0.012799999676644802, -0.050599999725818634, 2.3322999477386475, 0.0820000022649765, 2.3306000232696533, 0.04019999876618385, -2.3296000957489014, 0.12759999930858612, 0.00419999985024333, 2.9231998920440674, -0.01080000028014183, -0.7939000129699707, 2.9251999855041504, -0.07169999927282333, 0.7889999747276306, -2.9261999130249023, 0.12200000137090683, -0.784500002861023, -2.916599988937378, 0.17430000007152557, 0.798799991607666, 0.6692000031471252, -2.9572999477386475, -0.04830000177025795, -0.9125000238418579, -2.8896000385284424, -0.010499999858438969, -0.6886000037193298, 2.949899911880493, 0.027400000020861626, 0.8950999975204468, 2.8929998874664307, 0.05950000137090683, -0.026599999517202377, -0.7906000018119812, -2.925600051879883, 0.038600001484155655, 0.7922999858856201, -2.924299955368042, 0.07039999961853027, 0.7240999937057495, 2.9416000843048096, -0.07490000128746033, -0.8529999852180481, 2.9068000316619873 ]

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

2,086.5608

null

PW91D

kJ/mol

null

2,096.640056

kJ/mol

MOPAC_4240/PM7_reference

Tl(III)Br4(-) (CAFSUX)

4,240

-1

1

Br[Tl-](Br)Br.[Br]

3.1.0

Br.Br[Tl](Br)Br

2024.03.5

[Br].Br[Tl](Br)Br

20240905

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

Tl(III)Br4(-) (CAFSUX) H=-115.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 81, 35, 35, 35, 35 ]

[ "Tl", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.560800075531006, 0, 0, -0.8551999926567078, 0, -2.4137001037597656, -0.8540999889373779, 2.089400053024292, 1.2094000577926636, -0.8521000146865845, -2.0920000076293945, 1.2064000368118286 ]

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

-483.6704

null

PW91D

kJ/mol

null

-467.01808

kJ/mol

MOPAC_4241/PM7_reference

Tl(III)Br5(2-) (BAQWUL)

4,241

-2

1

Br[Tl-2](Br)Br.[Br].[Br]

3.1.0

Br.Br.Br[Tl](Br)Br

2024.03.5

[Br].[Br].Br[Tl](Br)Br

20240905

[ "CHARGE=-2", "PM7" ]

Tl(III)Br5(2-) (BAQWUL) H=-121.9 HR=PW91D

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

[ 81, 35, 35, 35, 35, 35 ]

[ "Tl", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.638000011444092, 0, 0, -0.0003000000142492354, 0, -2.680299997329712, -1.3199000358581543, 2.2841999530792236, -0.0005000000237487257, -0.00019999999494757503, 0.0013000000035390258, 2.680299997329712, -1.3176000118255615, -2.285399913787842, 0.0012000000569969416 ]

[ 1, 4, 1, 1, 2, 1, 1, 6, 1 ]

-510.0296

null

PW91D

kJ/mol

null

-544.459736

kJ/mol

MOPAC_4242/PM7_reference

Tl(III)Br6(3-) (FEQXII)

4,242

-3

1

Br[Tl-3](Br)Br.[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br[Tl](Br)Br

2024.03.5

[Br].[Br].[Br].Br[Tl](Br)Br

20240905

[ "CHARGE=-3", "PM7" ]

Tl(III)Br6(3-) (FEQXII) H=-56.0 HR=PW91D

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

[ 81, 35, 35, 35, 35, 35, 35 ]

[ "Tl", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.7302000522613525, 0, 0, 0.0015999999595806003, 0, -2.730299949645996, 0.0010000000474974513, 2.7302000522613525, 0.0015999999595806003, -2.7302000522613525, 0.00139999995008111, -0.002300000051036477, -0.0017999999690800905, -0.00139999995008111, 2.73009991645813, -0.0008999999845400453, -2.7302000522613525, -0.00009999999747378752 ]

[ 1, 5, 1, 1, 7, 1, 1, 6, 1 ]

-234.304

null

PW91D

kJ/mol

null

-331.31004

kJ/mol

MOPAC_4243/PM7_reference

Tl(III)C2(+) (DMTLAZ)

4,243

1

C[Tl][CH3+]

3.1.0

C[Tl]C

2024.03.5

C[Tl]C

20240905

[ "CHARGE=1", "PM7" ]

Tl(III)C2(+) (DMTLAZ) H=208.2 HR=PW91D

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

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

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

[ 0, 0, 0, 2.2284998893737793, 0, 0, 4.457099914550781, 0, 0.00019999999494757503, -0.3000999987125397, -0.003000000026077032, 1.0484999418258667, -0.3000999987125397, -0.9065999984741211, -0.5267999768257141, -0.3000999987125397, 0.909500002861023, -0.5217999815940857, 4.7571001052856445, -0.004800000227987766, 1.048799991607666, 4.757299900054932, -0.9057000279426575, -0.527999997138977, 4.757199764251709, 0.9103999733924866, -0.5199999809265137 ]

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

871.1088

null

PW91D

kJ/mol

null

962.855552

kJ/mol

MOPAC_4244/PM7_reference

Tl(III)C2O2 (MTLACA)

4,244

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Tl(III)C2O2 (MTLACA) H=-45.0 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 ]

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

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

[ 0, 0, 0, 2.2318999767303467, 0, 0, -0.03180000185966492, 0, -2.2318999767303467, -0.46540001034736633, 2.099100112915039, 0.46380001306533813, 1.0492000579833984, 0.09279999881982803, -2.8650999069213867, -0.4496999979019165, -2.10260009765625, 0.46459999680519104, 0.8371999859809875, 0.12229999899864197, -4.362299919128418, 4.728700160980225, 1.1682000160217285, -1.2520999908447266, 4.619900226593018, 0.11500000208616257, 0.17110000550746918, 4.8649001121521, -0.5939000248908997, -1.4371999502182007, -0.10249999910593033, 2.683199882507324, -0.37380000948905945, -1.5403000116348267, 2.1607000827789307, 0.5709999799728394, 0.05950000137090683, 2.333199977874756, 1.3812999725341797, -1.527400016784668, -2.1849000453948975, 0.5145999789237976, -0.031700000166893005, -2.686800003051758, -0.34709998965263367, 0.03099999949336052, -2.3159000873565674, 1.4108999967575073, 1.243899941444397, 1.0437999963760376, -4.7982001304626465, -0.23100000619888306, 0.07329999655485153, -4.61959981918335, 1.3350000381469727, -0.7297000288963318, -4.843599796295166, 3.125699996948242, 0.26460000872612, -3.1686999797821045, 2.8498001098632812, 0.1160999983549118, -1.0872999429702759, 2.361299991607666, 0.1655000001192093, -2.3940000534057617, 4.346700191497803, 0.20430000126361847, -0.8907999992370605 ]

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

-188.28

null

PW91D

kJ/mol

null

-181.970528

kJ/mol

MOPAC_4245/PM7_reference

Tl(III)C3 (TMETTL)

4,245

0

1

C[Tl](C)C

3.1.0

C[Tl](C)C

2024.03.5

C[Tl](C)C

20240905

[ "PM7" ]

Tl(III)C3 (TMETTL) H=47.4 HR=PW91D

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

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

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

[ 0, 0, 0, 2.176300048828125, 0, 0, -1.087499976158142, 0, -1.8859000205993652, -1.0937000513076782, 0.0027000000700354576, 1.8824000358581543, 2.4725000858306885, -1.034500002861023, -0.12870000302791595, 2.4897000789642334, 0.618399977684021, -0.83160001039505, 2.49429988861084, 0.3991999924182892, 0.9544000029563904, -0.36629998683929443, -0.131400004029274, 2.672499895095825, -1.79830002784729, -0.817799985408783, 1.82669997215271, -1.5930999517440796, 0.9620000123977661, 1.9420000314712524, -0.3578999936580658, -0.1388999968767166, -2.6731998920440674, -1.7949999570846558, -0.8179000020027161, -1.830199956893921, -1.583400011062622, 0.9607999920845032, -1.9505000114440918 ]

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

198.3216

null

PW91D

kJ/mol

null

205.446952

kJ/mol

MOPAC_4246/PM7_reference

Tl(III)Cl4(-) (ENCOTL)

4,246

-1

1

Cl[Tl-](Cl)Cl.[Cl]

3.1.0

Cl[Tl](Cl)Cl.[Cl-]

2024.03.5

[Cl].Cl[Tl](Cl)Cl

20240905

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

Tl(III)Cl4(-) (ENCOTL) H=-146.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 81, 17, 17, 17, 17 ]

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

[ 0, 0, 0, 2.4019999504089355, 0, 0, -0.8054999709129333, 0, -2.2627999782562256, -0.7993999719619751, 1.9599000215530396, 1.135599970817566, -0.7975999712944031, -1.9616999626159668, 1.1335999965667725 ]

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

-611.7008

null

PW91D

kJ/mol

null

-567.467552

kJ/mol

MOPAC_4247/PM7_reference

Tl(III)Cl5(2-) (DAKWUI)

4,247

-2

1

Cl[Tl-2](Cl)Cl.[Cl].[Cl]

3.1.0

Cl[Tl](Cl)Cl.[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].Cl[Tl](Cl)Cl

20240905

[ "CHARGE=-2", "PM7" ]

Tl(III)Cl5(2-) (DAKWUI) H=-155.2 HR=PW91D

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

[ 81, 17, 17, 17, 17, 17 ]

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

[ 0, 0, 0, 2.468100070953369, 0, 0, 0.00139999995008111, 0, -2.492000102996826, 0.001500000013038516, 0.010999999940395355, 2.492000102996826, -1.2545000314712524, 2.125699996948242, -0.0013000000035390258, -1.2168999910354614, -2.1465001106262207, -0.00009999999747378752 ]

[ 1, 5, 1, 1, 6, 1, 1, 2, 1 ]

-649.3568

null

PW91D

kJ/mol

null

-664.791576

kJ/mol

MOPAC_4248/PM7_reference

Tl(III)I4(-) (BOKHUE)

4,248

-1

1

I[Tl-](I)I.[I]

3.1.0

I.I[Tl](I)I

2024.03.5

[I].I[Tl](I)I

20240905

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

Tl(III)I4(-) (BOKHUE) H=-80.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 81, 53, 53, 53, 53 ]

[ "Tl", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.8903000354766846, 0, 0, -0.9646000266075134, 0, -2.7244999408721924, -0.9623000025749207, -2.3610000610351562, 1.3614000082015991, -0.9641000032424927, 2.3582000732421875, 1.364799976348877 ]

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

-335.9752

null

PW91D

kJ/mol

null

-312.954832

kJ/mol

MOPAC_4249/PM7_reference

Tl(III)N2Br3 (CEJMOT)

4,249

0

1

Br[Tl](N1[CH]C=CC=C1)N1[CH]C=CC=C1.[Br].[Br]

3.1.0

Br.Br.Br[Tl](N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Tl](N2C=CC=C[CH]2)Br.[Br].[Br]

20240905

[ "PM7" ]

Tl(III)N2Br3 (CEJMOT) H=27.0 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 ]

[ 81, 35, 35, 35, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.5622000694274902, 0, 0, -1.1995999813079834, 0, -2.287100076675415, -1.166100025177002, 0.01600000075995922, 2.3034000396728516, -0.4000000059604645, -2.2155001163482666, -0.003700000001117587, -0.39160001277923584, 2.2239999771118164, -0.013799999840557575, -1.6801999807357788, -2.641700029373169, 0.042100001126527786, 0.6053000092506409, -3.1131999492645264, -0.04619999974966049, 0.3549000024795532, -4.490099906921387, -0.0421999990940094, -1.9951000213623047, -4.004700183868408, 0.05090000107884407, -0.9625999927520752, -4.939000129699707, 0.00860000029206276, -1.6712000370025635, 2.653899908065796, -0.003100000089034438, 0.6166999936103821, 3.118799924850464, -0.04050000011920929, -1.9824999570846558, 4.0177001953125, -0.01899999938905239, 0.3702999949455261, 4.496399879455566, -0.057100001722574234, -0.9467999935150146, 4.948999881744385, -0.04610000178217888, -2.476300001144409, -1.8830000162124634, 0.07270000129938126, 1.6363999843597412, -2.7330000400543213, -0.0860000029206276, 1.184999942779541, -5.193299770355225, -0.07829999923706055, -3.035599946975708, -4.321499824523926, 0.08950000256299973, -1.1829999685287476, -6.007199764251709, 0.014499999582767487, -2.469599962234497, 1.8975000381469727, 0.01860000006854534, 1.6470999717712402, 2.734999895095825, -0.048500001430511475, -3.022700071334839, 4.337699890136719, -0.009700000286102295, 1.2029999494552612, 5.1971001625061035, -0.07850000262260437, -1.1646000146865845, 6.0177001953125, -0.05869999900460243 ]

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

112.968

null

PW91D

kJ/mol

null

207.04524

kJ/mol

MOPAC_4250/PM7_reference

Tl(III)N4C2(+) (LUWWIJ)

4,250

1

NCCNCC[NH]([Tl+](C#N)C#N)CCN

3.1.0

N#C[Tl](C#N)[NH+](CCN)CCNCCN

2024.03.5

C(CNCC[NH](CCN)[Tl](C#N)C#N)N

20240905

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

Tl(III)N4C2(+) (LUWWIJ) H=260.3 HR=PW91D

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

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

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

[ 0, 0, 0, 2.4358999729156494, 0, 0, 0.5482000112533569, 0, -2.1575000286102295, -0.12610000371932983, -1.9510999917984009, 0.7960000038146973, -2.070499897003174, 0.11909999698400497, -0.9164999723434448, 2.897900104522705, 0.04050000011920929, -1.4085999727249146, 3.0910000801086426, -0.9952999949455261, -1.7742999792099, 3.8687000274658203, 0.5842000246047974, -1.5119999647140503, -1.9013999700546265, -0.006399999838322401, -2.390700101852417, -2.758699893951416, 0.44600000977516174, -2.9472999572753906, -1.90339994430542, -1.0872999429702759, -2.6717000007629395, -0.5899999737739563, 0.6636000275611877, -2.851099967956543, -0.492000013589859, 0.5809000134468079, -3.9595999717712402, -0.6022999882698059, 1.7559000253677368, -2.622499942779541, 0.17299999296665192, 2.9319000244140625, 1.4258999824523926, -4.2221999168396, 2.077899932861328, 0.9523000121116638, -4.356299877166748, 0.33219999074935913, 0.6193000078201294, -3.621299982070923, 1.1562999486923218, 0.7630000114440918, 1.705299973487854, 1.8021999597549438, -1.9810999631881714, 2.1807000637054443, 0.7612000107765198, -3.3475000858306885, 1.8351000547409058, 0.7366999983787537, -2.287100076675415, -3.4863998889923096, 1.6970000267028809, -1.3431999683380127, -2.0741000175476074, 2.2042999267578125, -0.38999998569488525, -2.796600103378296, 1.37090003490448, -0.5307000279426575, -0.186599999666214, -3.018199920654297, 1.219099998474121, -3.1749000549316406, 0.2930000126361847, 2.601900100708008, -2.27839994430542, 1.6347999572753906, 2.27620005607605, 0.6567999720573425, -0.9735000133514404, -2.488600015640259, -2.583899974822998, -0.699999988079071, -0.5394999980926514, 2.775099992752075, -0.8282999992370605, 0.4884999990463257, 2.733799934387207, 0.8252000212669373, 0.5209000110626221, 0.11190000176429749, 1.8986999988555908, 0.9235000014305115, -2.7132999897003174, 0.816100001335144, 1.8707000017166138 ]

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

1,089.0952

null

PW91D

kJ/mol

null

1,183.176624

kJ/mol

MOPAC_4251/PM7_reference

Tl(III)N6(3+) (BOWKIH)

4,251

3

1

NCC[NH2][Tl+3]([NH2]CCN)[NH2]CCN

3.1.0

NCC[NH2+][Tl]([NH2+]CCN)[NH2+]CCN

2024.03.5

C(C[NH2][Tl]([NH2]CCN)[NH2]CCN)N

20240905

[ "CHARGE=3", "PULAY", "PM7" ]

Tl(III)N6(3+) (BOWKIH) H=632.8 HR=PW91D

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

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

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

[ 0, 0, 0, 2.3039000034332275, 0, 0, 0.44209998846054077, 0, -2.2629001140594482, 2.682300090789795, -0.6654999852180481, 0.6851000189781189, 0.2574000060558319, -0.9301999807357788, -2.658900022506714, -0.15790000557899475, 0.6650000214576721, -2.766200065612793, -2.234100103378296, -0.4268999993801117, -0.3702999949455261, -2.793100118637085, -0.10949999839067459, 0.4316999912261963, -2.583899974822998, 0.07349999994039536, -1.1964999437332153, -0.07559999823570251, -2.280400037765503, 0.3352999985218048, 0.34790000319480896, -2.7695999145507812, -0.4632999897003174, 0.45350000262260437, -2.5573999881744385, 1.1711000204086304, -0.3456000089645386, 2.277100086212158, 0.016100000590085983, 0.5266000032424927, 2.769399881362915, -0.2152000069618225, -1.0444999933242798, 2.5601999759674072, -0.6818000078201294, -0.10339999943971634, 0.41280001401901245, 2.265000104904175, -0.9986000061035156, 0.08009999990463257, 2.6445999145507812, 0.6399999856948853, -0.08110000193119049, 2.7739999294281006, 2.738800048828125, -0.36329999566078186, -1.3832000494003296, 3.8266000747680664, -0.09730000048875809, -1.5426000356674194, 2.6982998847961426, -1.47160005569458, -1.5195000171661377, 1.882699966430664, 0.36410000920295715, -2.4231998920440674, 2.0076000690460205, 1.4729000329971313, -2.3575000762939453, 2.249300003051758, 0.10040000081062317, -3.4605000019073486, -2.368299961090088, -1.9041999578475952, -0.5529999732971191, -3.4482998847961426, -2.223900079727173, -0.4472000002861023, -2.093600034713745, -2.187999963760376, -1.5983999967575073, -1.5163999795913696, -2.6521999835968018, 0.4763999879360199, -1.6569000482559204, -3.766200065612793, 0.3384000062942505, -1.8639999628067017, -2.4535000324249268, 1.5198999643325806, -0.8016999959945679, 2.6350998878479004, 1.3937000036239624, -0.7128000259399414, 3.749500036239624, 1.5678000450134277, -1.8931000232696533, 2.421299934387207, 1.5039000511169434, 0.027699999511241913, 1.8909000158309937, 2.4437999725341797, -0.313400000333786, 2.2002999782562256, 3.477099895477295, 1.1044000387191772, 2.188800096511841, 2.4040000438690186, 2.6575000286102295, 0.9297000169754028, 0.25859999656677246 ]

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

2,647.6352

null

PW91D

kJ/mol

null

2,971.20484

kJ/mol

MOPAC_4252/PM7_reference

Tl(III)O3S3 (JIVQEK)

4,252

0

1

S=c1ccccn1[O].S=c1ccccn1O[Tl]1S[C]2N(O1)C=CC=C2

3.1.0

S=c1ccccn1O[Tl]1ON2C=CC=C[C-]2S1.[O-]n1ccccc1=S

2024.03.5

C1=CC(=S)N(C=C1)[O].C1=CC(=S)N(C=C1)O[Tl]2ON3C=CC=C[C]3S2

20240905

[ "KING", "PM7" ]

Tl(III)O3S3 (JIVQEK) H=93.8 HR=PW91D

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

[ 81, 16, 8, 8, 8, 16, 7, 7, 7, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 16 ]

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

[ 0, 0, 0, 2.5195000171661377, 0, 0, 0.7343000173568726, 2.3341000080108643, 0, -1.815500020980835, 1.5440000295639038, 0.6807000041007996, 0.25360000133514404, 0.7994999885559082, 2.3642001152038574, -1.4730000495910645, 0.2842999994754791, -2.008500099182129, 1.7417000532150269, 2.4921998977661133, 0.7623999714851379, -0.7505999803543091, 0.5065000057220459, 3.083400011062622, -2.91129994392395, 1.3645999431610107, 0.061500001698732376, 2.6735999584198, 1.4888999462127686, 0.9110000133514404, 3.745500087738037, 1.6829999685287476, 1.7883000373840332, 4.47599983215332, 0.8827000260353088, 1.9358999729156494, 3.8819000720977783, 2.882200002670288, 2.4774999618530273, 4.719799995422363, 3.035099983215332, 3.153899908065796, 2.926800012588501, 3.884000062942505, 2.302000045776367, 3.0113000869750977, 4.831299781799316, 2.8336000442504883, 1.8514000177383423, 3.6731998920440674, 1.4492000341415405, 1.0592999458312988, 4.411900043487549, 1.2896000146865845, -1.4967999458312988, -0.6211000084877014, 2.81820011138916, -2.622999906539917, -0.8866000175476074, 3.6026999950408936, -3.2362000942230225, -1.7663999795913696, 3.388200044631958, -2.967600107192993, -0.041099999099969864, 4.651800155639648, -3.8392999172210693, -0.25519999861717224, 5.265699863433838, -2.1851000785827637, 1.0843000411987305, 4.906000137329102, -2.4296000003814697, 1.7595000267028809, 5.725100040435791, -1.0821000337600708, 1.3559000492095947, 4.105100154876709, -0.4447000026702881, 2.233299970626831, 4.246799945831299, -2.94350004196167, 0.746999979019165, -1.1691999435424805, -4.182400226593018, 0.5235000252723694, -1.778499960899353, -4.22730016708374, 0.011300000362098217, -2.7441000938415527, -5.3592000007629395, 0.9435999989509583, -1.1675000190734863, -6.320000171661377, 0.7724000215530396, -1.6480000019073486, -5.294400215148926, 1.5846999883651733, 0.06790000200271606, -6.200500011444092, 1.9318000078201294, 0.5647000074386597, -4.061500072479248, 1.780900001525879, 0.679099977016449, -3.9526000022888184, 2.2692999839782715, 1.6517000198364258, -1.0296000242233276, -1.7199000120162964, 1.5371999740600586 ]

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

392.4592

null

PW91D

kJ/mol

null

456.24428

kJ/mol

MOPAC_4253/PM7_reference

Tl(III)O8(-) (THACTH)

4,253

-1

1

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

3.1.0

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

2024.03.5

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

20240905

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

Tl(III)O8(-) (THACTH) H=-395.1 HR=PW91D

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

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

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

[ 0, 0, 0, 4.744500160217285, 0, 0, 2.609299898147583, 0, 1.0240000486373901, 2.7437000274658203, -0.9135000109672546, -0.9449999928474426, 5.762899875640869, -1.9972000122070312, -0.7653999924659729, 5.133999824523926, -1.9601999521255493, 1.3170000314712524, 5.226799964904785, 0.7699999809265137, -2.188800096511841, 4.143499851226807, 2.137399911880493, -0.8901000022888184, 5.383999824523926, 1.2275999784469604, 1.9217000007629395, 6.9704999923706055, 0.703499972820282, 0.5289999842643738, 2.0585999488830566, -0.5928999781608582, 0.06019999831914902, 0.5913000106811523, -0.9164000153541565, 0.11429999768733978, 5.665599822998047, -2.5678999423980713, 0.3513999879360199, 6.184000015258789, -3.967099905014038, 0.5353000164031982, 4.671199798583984, 1.8834999799728394, -2.0039000511169434, 4.6468000411987305, 2.9052999019622803, -3.1059000492095947, 6.599999904632568, 1.2515000104904175, 1.5990999937057495, 7.602099895477295, 1.9282000064849854, 2.4921000003814697, 0.3140000104904175, -1.613800048828125, -0.6848000288009644, 0.33480000495910645, -1.3631000518798828, 1.0823999643325806, 5.434199810028076, -4.59119987487793, 1.035099983215332, 7.0843000411987305, -3.952899932861328, 1.1614999771118164, 6.439000129699707, -4.4217000007629395, -0.4293999969959259, 3.9030001163482666, 3.6846001148223877, -2.9052999019622803, 5.631800174713135, 3.380199909210205, -3.1947999000549316, 4.414400100708008, 2.4298999309539795, -4.066400051116943, 7.23769998550415, 2.9166998863220215, 2.7967000007629395, 8.567099571228027, 2.0450000762939453, 1.9864000082015991, 7.754300117492676, 1.3317999839782715, 3.400399923324585 ]

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

-1,653.0984

null

PW91D

kJ/mol

null

-1,667.947416

kJ/mol

MOPAC_4254/PM7_reference

Tl(III)S4(-) (TUBMIM)

4,254

-1

1

[S]c1ccccc1S[Tl-]1Sc2c(S1)cccc2

3.1.0

[S-]c1ccccc1S[Tl]1Sc2ccccc2S1

2024.03.5

C1=CC(=C(C=C1)S[Tl]2SC3=C(C=CC=C3)S2)[S]

20240905

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

Tl(III)S4(-) (TUBMIM) H=15.1 HR=PW91D

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

[ 81, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 16, 6, 6, 16, 6, 6, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.341399908065796, 0, 0, -0.22259999811649323, 0, -2.3308000564575195, 2.5381999015808105, -0.005499999970197678, -1.7462999820709229, 1.4970999956130981, -0.005400000140070915, -2.692199945449829, 1.8086999654769897, -0.009700000286102295, -4.05679988861084, 3.1349000930786133, -0.0142000000923872, -4.483799934387207, 4.164899826049805, -0.014700000174343586, -3.5480000972747803, 3.86680006980896, -0.010499999858438969, -2.187000036239624, 1.0198999643325806, -0.009700000286102295, -4.807400226593018, 3.361299991607666, -0.017400000244379044, -5.5432000160217285, 5.197700023651123, -0.01860000006854534, -3.874799966812134, 4.689000129699707, -0.01140000019222498, -1.4732999801635742, -1.073099970817566, -1.7280000448226929, 1.159999966621399, -2.0478999614715576, -0.6948000192642212, 2.194499969482422, -2.039599895477295, 0.7117999792098999, 2.196899890899658, -1.055799961090088, 1.7367000579833984, 1.162500023841858, -2.872299909591675, 1.402500033378601, 3.085200071334839, -3.7063000202178955, 0.7114999890327454, 3.961699962615967, -3.716200113296509, -0.6800000071525574, 3.957900047302246, -2.8910999298095703, -1.378000020980835, 3.0785999298095703, -2.916300058364868, -2.466399908065796, 3.0933001041412354, -4.363800048828125, -1.2218999862670898, 4.63640022277832, -4.345399856567383, 1.2589000463485718, 4.643799781799316, -2.8822999000549316, 2.490999937057495, 3.105799913406372 ]

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

63.1784

null

PW91D

kJ/mol

null

27.857072

kJ/mol

MOPAC_4255/PM7_reference

Tl(III)S4Br(2-) (BIHHUV)

4,255

-2

1

N#CC(=C(S[Tl-2]1SC(=C(S1)C#N)C#N)C#N)[S].[Br]

3.1.0

Br.N#CC([S-])=C(C#N)S[Tl]1SC(C#N)=C(C#N)S1

2024.03.5

C(#N)C(=C(C#N)S[Tl]1SC(=C(C#N)S1)C#N)[S].[Br]

20240905

[ "CHARGE=-2", "PM7" ]

Tl(III)S4Br(2-) (BIHHUV) H=106.0 HR=PW91D

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

[ 81, 35, 16, 16, 16, 16, 6, 6, 6, 7, 6, 7, 6, 6, 6, 7, 6, 7 ]

[ "Tl", "Br", "S", "S", "S", "S", "C", "C", "C", "N", "C", "N", "C", "C", "C", "N", "C", "N" ]

[ 0, 0, 0, 2.6361000537872314, 0, 0, -0.2290000021457672, 0, -2.5857999324798584, -1.145400047302246, 2.270900011062622, -0.15530000627040863, -0.22550000250339508, -0.0008999999845400453, 2.5908000469207764, -1.1282000541687012, -2.281399965286255, 0.17759999632835388, -0.8198999762535095, 1.6079000234603882, -2.832900047302246, -1.1787999868392944, 2.505500078201294, -1.87909996509552, -0.8999000191688538, 1.9244999885559082, -4.2154998779296875, -0.9629999995231628, 2.16729998588562, -5.348599910736084, -1.6484999656677246, 3.800800085067749, -2.210400104522705, -2.039099931716919, 4.8632001876831055, -2.468600034713745, -0.6658999919891357, -1.6549999713897705, 2.841200113296509, -1.0183000564575195, -2.559999942779541, 1.891700029373169, -0.6182000041007996, -2.0035998821258545, 4.217700004577637, -0.5788000226020813, -2.2704999446868896, 5.346399784088135, -1.3532999753952026, -3.897200107574463, 2.2193000316619873, -1.6349999904632568, -4.994200229644775, 2.4746999740600586 ]

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

443.504

null

PW91D

kJ/mol

null

270.416104

kJ/mol

MOPAC_4256/PM7_reference

Tl(III)S6 (MSCTHL)

4,256

0

1

CN(C(=S)S[Tl](SC(=S)N(C)C)SC(=S)N(C)C)C

3.1.0

CN(C)C(=S)S[Tl](SC(=S)N(C)C)SC(=S)N(C)C

2024.03.5

CN(C)C(=S)S[Tl](SC(=S)N(C)C)SC(=S)N(C)C

20240905

[ "KING", "PM7" ]

Tl(III)S6 (MSCTHL) H=32.5 HR=PW91D

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

[ 81, 16, 16, 6, 6, 6, 6, 6, 6, 7, 7, 7, 16, 16, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.623199939727783, 0, 0, 0.9276000261306763, 0, -2.448199987411499, -4.119100093841553, 3.308000087738037, -0.6294000148773193, -0.5967000126838684, -2.3947999477386475, 1.8188999891281128, 4.958000183105469, 0.06340000033378601, -1.9155000448226929, -0.8852999806404114, -3.305299997329712, 4.0690999031066895, 3.5387001037597656, 0.027300000190734863, -3.9630000591278076, -1.107699990272522, -4.772200107574463, 2.0655999183654785, 3.612600088119507, 0.04230000078678131, -2.498199939727783, -2.7376999855041504, 3.436500072479248, -0.15289999544620514, -0.8492000102996826, -3.434499979019165, 2.6087000370025635, -0.27140000462532043, 2.5666000843048096, 0.46000000834465027, -2.4251999855041504, 0.8055999875068665, -0.5993000268936157, -0.2985000014305115, -0.8080000281333923, 2.476300001144409, -0.5476999878883362, -2.563699960708618, 0.08529999852180481, -1.9962999820709229, 4.8007001876831055, 1.3092000484466553, -1.4526000022888184, 5.124300003051758, -0.37070000171661377, -3.1189000606536865, 5.518599987030029, 0.12430000305175781, -4.6753997802734375, 4.252699851989746, -0.5203999876976013, -4.6691999435424805, 2.535399913787842, -0.053599998354911804, -4.144100189208984, 3.0220999717712402, -1.7002999782562256, 5.063700199127197, 0.8925999999046326, -1.1848000288009644, 5.174600124359131, -0.886900007724762, -1.3873000144958496, 5.734600067138672, 0.21070000529289246, -2.6823999881744385, -1.6799999475479126, -2.599299907684326, 4.385499954223633, -1.0841000080108643, -4.271699905395508, 4.558800220489502, 0.08290000259876251, -2.9293999671936035, 4.4593000411987305, 3.0004000663757324, 0.9200000166893005, -4.341800212860107, 3.0060999393463135, -0.8755000233650208, -4.326000213623047, 4.540999889373779, 0.02419999986886978, -4.420000076293945, -1.2991000413894653, -5.505899906158447, 2.864500045776367, -0.2402999997138977, -5.136899948120117, 1.4781999588012695, -1.9948999881744385, -4.765999794006348, 1.3997000455856323, 2.52020001411438, 0.016100000590085983, -1.7400000095367432, -1.9115999937057495, 2.39520001411438, -0.10459999740123749, -2.309299945831299, 4.781700134277344, 0.2451000064611435 ]

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

135.98

null

PW91D

kJ/mol

null

264.223784

kJ/mol

MOPAC_4257/PM7_reference

TlOH.3(H2O)

4,257

0

1

O[Tl].O.O.O

3.1.0

O.O.O.O[Tl]

2024.03.5

O.O.O.O[Tl]

20240905

[ "PM7" ]

TlOH.3(H2O) H=-176.0 HR=PW91D

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

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

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

[ 0, 0, 0, 2.208199977874756, 0, 0, 2.943000078201294, 0, -2.457900047302246, 0.3140999972820282, -0.14499999582767487, -2.5123000144958496, 2.807800054550171, 1.847599983215332, 1.8387000560760498, 2.5713000297546387, -0.7689999938011169, 0.3977999985218048, 2.7774999141693115, -0.00009999999747378752, -1.4505000114440918, 3.3220999240875244, 0.8496999740600586, -2.6482999324798584, 0.09269999712705612, -0.9340999722480774, -3.0053000450134277, 1.3092000484466553, -0.048700001090765, -2.6401000022888184, 3.6510000228881836, 2.221100091934204, 1.623900055885315, 2.6215999126434326, 1.1992000341415405, 1.1295000314712524 ]

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

-736.384

null

PW91D

kJ/mol

null

-961.261448

kJ/mol

MOPAC_4258/PM7_reference

Toluene

4,258

0

1

Cc1ccccc1

3.1.0

Cc1ccccc1

2024.03.5

CC1=CC=CC=C1

20240905

[ "SYMMETRY", "PM7" ]

Toluene I=8.82 HR=C&P1970 D=0.36 H=11.99,0.10 IR=TBBB1970 DR=NLM1967

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

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

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

[ -0.0017999999690800905, -0.0015999999595806003, 0.00009999999747378752, 2.7922000885009766, -0.008999999612569809, -0.0013000000035390258, 0.7003999948501587, 1.202299952507019, 0.040699999779462814, 0.6937999725341797, -1.207900047302246, -0.04179999977350235, 2.0922999382019043, 1.200600028038025, 0.040699999779462814, 2.0875000953674316, -1.2137999534606934, -0.041999999433755875, -1.0887999534606934, 0.001500000013038516, 0.0003000000142492354, 0.1590999960899353, 2.1459999084472656, 0.07349999994039536, 0.148499995470047, -2.149199962615967, -0.07370000332593918, 2.636699914932251, 2.1410000324249268, 0.07249999791383743, 2.623199939727783, -2.15910005569458, -0.07479999959468842, 4.283699989318848, 0.0006000000284984708, -0.0017000000225380063, 4.679599761962891, 0.492900013923645, 0.8989999890327454, 4.716100215911865, -1.007699966430664, -0.03280000016093254, 4.678400039672852, 0.5471000075340271, -0.8708000183105469 ]

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

50.16616

0.41840000000000005

C&P1970

kJ/mol

8.82

null

TBBB1970

eV

null

0.36

NLM1967

D

55.216248

kJ/mol

MOPAC_4259/PM7_reference

Toluenethiol

4,259

0

1

SCc1ccccc1

3.1.0

SCc1ccccc1

2024.03.5

C(C1=CC=CC=C1)S

20240905

[ "PM7" ]

Toluenethiol H=23.6 HR=C&P1970

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

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

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

[ 0, 0, 0, 2.7925000190734863, 0, 0, 0.6983000040054321, 0, -1.2063000202178955, 0.698199987411499, 0.0005000000237487257, 1.2064000368118286, 2.0910000801086426, 0.00039999998989515007, -1.208799958229065, 2.0910000801086426, 0.00019999999494757503, 1.2086999416351318, -1.0879000425338745, -0.0012000000569969416, 0.0003000000142492354, 0.15459999442100525, -0.002300000051036477, -2.1493000984191895, 0.15489999949932098, -0.00139999995008111, 2.149399995803833, 2.6308999061584473, -0.00570000009611249, -2.1540000438690186, 2.63070011138916, -0.005499999970197678, 2.153899908065796, 4.281599998474121, -0.002300000051036477, 0.00019999999494757503, 4.697400093078613, 0.5123000144958496, -0.8863999843597412, 4.697000026702881, 0.5151000022888184, 0.8855000138282776, 4.7881999015808105, -1.774999976158142, 0.002899999963119626, 6.117800235748291, -1.621899962425232, 0.0032999999821186066 ]

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

98.7424

null

C&P1970

kJ/mol

null

84.826416

kJ/mol

MOPAC_4260/PM7_reference

trans (Me2S)2NiBr2

4,260

0

1

C[S]([Ni]([S](C)C)(Br)Br)C

3.1.0

C[S+](C)[Ni](Br)(Br)[S+](C)C

2024.03.5

C[S](C)[Ni]([S](C)C)(Br)Br

20240905

[ "UHF", "PM7" ]

trans (Me2S)2NiBr2 H=-77.1 HR=PW91D

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

[ 28, 16, 16, 35, 35, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "S", "S", "Br", "Br", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2920000553131104, 0, 0, -0.7304999828338623, 0, -2.1747000217437744, -0.5083000063896179, -2.043100118637085, 0.8633000254631042, -0.6603000164031982, 2.0446999073028564, 0.7465999722480774, 2.944000005722046, 1.7130000591278076, 0.009999999776482582, 2.8763999938964844, -0.5698999762535095, 1.6409000158309937, -0.9266999959945679, -1.7135000228881836, -2.7962000370025635, -2.4790000915527344, 0.5496000051498413, -2.1967999935150146, 2.650599956512451, 2.223299980163574, -0.9164000153541565, 2.56820011138916, -1.6166000366210938, 1.7932000160217285, 2.4649999141693115, 0.011699999682605267, 2.4753000736236572, -1.3624999523162842, -1.7177000045776367, -3.800299882888794, -1.5568000078201294, -2.3399999141693115, -2.150399923324585, -2.888200044631958, 0.5109999775886536, -3.211699962615967, 2.5625998973846436, 2.317500114440918, 0.843999981880188, -3.1291000843048096, -0.04129999876022339, -1.5398999452590942, 4.037399768829346, 1.7141000032424927, 0.061799999326467514, 3.9690001010894775, -0.5332000255584717, 1.7015999555587769, 0.056699998676776886, -2.1967999935150146, -2.853800058364868, -2.535799980163574, 1.5946999788284302, -1.8530999422073364 ]

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

-322.5864

null

PW91D

kJ/mol

null

-273.9474

kJ/mol

MOPAC_4261/PM7_reference

trans (Me2S)2NiCl2

4,261

0

1

C[S]([Ni]([S](C)C)(Cl)Cl)C

3.1.0

C[S+](C)[Ni](Cl)(Cl)[S+](C)C

2024.03.5

C[S](C)[Ni]([S](C)C)(Cl)Cl

20240905

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

trans (Me2S)2NiCl2 H=-96.4 HR=PW91D

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

[ 28, 16, 16, 17, 17, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "S", "S", "Cl", "Cl", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.250499963760376, 0, 0, -1.3866000175476074, 0, -1.7756999731063843, -0.4088999927043915, -2.0230000019073486, 0.8384000062942505, -0.4083000123500824, 2.0302999019622803, 0.8220999836921692, 2.809299945831299, 1.3756999969482422, 1.0719000101089478, 2.823499917984009, -1.430299997329712, 0.9889000058174133, -2.4526000022888184, -1.4853999614715576, -1.6779999732971191, -2.6368000507354736, 1.3105000257492065, -1.5056999921798706, 2.5322999954223633, 2.337399959564209, 0.6104999780654907, 2.5341999530792236, -2.365799903869629, 0.4846000075340271, 2.374300003051758, -1.4802000522613525, 1.9916000366210938, -3.213399887084961, -1.475000023841858, -2.4637999534606934, -2.958899974822998, -1.5992000102996826, -0.7078999876976013, -3.404400110244751, 1.289199948310852, -2.2848000526428223, 2.344399929046631, 1.3741999864578247, 2.0680999755859375, -3.134200096130371, 1.2489999532699585, -0.5271999835968018, 3.8958001136779785, 1.3594000339508057, 1.198099970817566, 3.911799907684326, -1.4234999418258667, 1.097499966621399, -1.8387999534606934, -2.3905999660491943, -1.802899956703186, -2.146199941635132, 2.297300100326538, -1.5326000452041626 ]

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

-403.3376

null

PW91D

kJ/mol

null

-322.04248

kJ/mol

MOPAC_4262/PM7_reference

trans (Me2S)2NiF2

4,262

0

1

C[S]([Ni]([S](C)C)(F)F)C

3.1.0

C[S+](C)[Ni](F)(F)[S+](C)C

2024.03.5

C[S](C)[Ni](F)(F)[S](C)C

20240905

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

trans (Me2S)2NiF2 H=-162.5 HR=PW91D

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

[ 28, 16, 16, 9, 9, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "S", "S", "F", "F", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.23799991607666, 0, 0, -1.1998000144958496, 0, -1.8899999856948853, -0.32190001010894775, -1.49399995803833, 0.607200026512146, -0.31349998712539673, 1.527899980545044, 0.5351999998092651, 2.8169000148773193, 1.499899983406067, 0.8830999732017517, 2.8043999671936035, -1.2838000059127808, 1.18149995803833, -2.172100067138672, -1.5539000034332275, -1.9708000421524048, -2.569499969482422, 1.2024999856948853, -1.6841000318527222, 2.5564000606536865, 2.387200117111206, 0.2888999879360199, 2.408799886703491, -2.26419997215271, 0.8758999705314636, 2.441200017929077, -1.1167000532150269, 2.2030999660491943, -2.887200117111206, -1.5290000438690186, -2.7960000038146973, -2.7190001010894775, -1.7662999629974365, -1.041599988937378, -3.19350004196167, 1.242300033569336, -2.5799999237060547, 2.3364999294281006, 1.6385999917984009, 1.86080002784729, -3.2072999477386475, 0.9865000247955322, -0.8187000155448914, 3.899899959564209, 1.4809000492095947, 1.0242999792099, 3.895400047302246, -1.339900016784668, 1.201799988746643, -1.4881999492645264, -2.3991000652313232, -2.121999979019165, -2.1458001136779785, 2.203900098800659, -1.5082000494003296 ]

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

-679.9

null

PW91D

kJ/mol

null

-565.145432

kJ/mol

MOPAC_4263/PM7_reference

trans 4,5-Dimethyl-1,3-dioxane

4,263

0

1

CC1OCOCC1C

3.1.0

CC1COCOC1C

2024.03.5

CC1COCOC1C

20240905

[ "PM7" ]

trans 4,5-Dimethyl-1,3-dioxane H=-98.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.5433000326156616, 0, 0, 2.004699945449829, 0, 1.3494999408721924, 1.523900032043457, 1.076300024986267, 2.1089999675750732, 0.11720000207424164, 1.095900058746338, 2.1586999893188477, -0.475600004196167, 1.1699999570846558, 0.8762999773025513, 1.830399990081787, 0.8420000076293945, 3.14520001411438, -1.5556999444961548, 1.1083999872207642, 1.1029000282287598, -0.35190001130104065, -0.954200029373169, 0.4618000090122223, -0.5615000128746033, 0.13779999315738678, -1.410599946975708, 1.9465999603271484, 0.9046000242233276, -0.5055000185966492, 2.1393001079559326, -1.2797000408172607, -0.5791000127792358, 1.9089000225067139, 2.033799886703491, 1.720900058746338, -0.2540999948978424, 2.1517999172210693, 0.4235000014305115, 1.8760000467300415, -1.4063999652862549, -1.6327999830245972, 1.7900999784469604, -2.1621999740600586, -0.02669999934732914, 3.2342000007629395, -1.2692999839782715, -0.4961000084877014, -0.2011999934911728, 1.0444999933242798, -1.9098000526428223, -0.2802000045776367, -0.7164999842643738, -2.0385000705718994, -1.6576999425888062, 0.18050000071525574, -1.4005000591278076 ]

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

-410.8688

null

NIST

kJ/mol

null

-421.215832

kJ/mol

MOPAC_4264/PM7_reference

trans dimethylthiirane

4,264

0

1

CC1SC1C

3.1.0

CC1SC1C

2024.03.5

CC1C(C)S1

20240905

[ "PM7" ]

trans dimethylthiirane H=0.9 HR=MO1963

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

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

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

[ 0, 0, 0, 1.8747999668121338, 0, 0, 0.5960999727249146, 0, -1.3696000576019287, -0.7075999975204468, 1.2233999967575073, 0.5002999901771545, 0.4765999913215637, -1.2214000225067139, -2.2304999828338623, -0.4587000012397766, -0.9334999918937683, 0.361299991607666, 0.5501000285148621, 0.9355000257492065, -1.9493999481201172, -0.23360000550746918, 2.162899971008301, 0.18170000612735748, -1.7462999820709229, 1.2515000104904175, 0.13770000636577606, -0.7477999925613403, 1.2467999458312988, 1.5995999574661255, 0.5719000101089478, -2.1621999740600586, -1.6694999933242798, -0.5001999735832214, -1.249899983406067, -2.736799955368042, 1.2484999895095825, -1.2417000532150269, -3.0144999027252197 ]

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

3.7656

null

MO1963

kJ/mol

null

27.580928

kJ/mol

MOPAC_4265/PM7_reference

trans Glyoxal

4,265

0

1

O=CC=O

3.1.0

O=CC=O

2024.03.5

C(=O)C=O

20240905

[ "SYMMETRY", "PM7" ]

trans Glyoxal I=10.59 IR=LLNBS82 H=-50.7 HR=C&P1970 S=65.13 CP=14.48

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

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

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

[ 0, 0, 0, 1.2028000354766846, 0, 0, 1.951799988746643, 0, 1.3306000232696533, 3.154599905014038, 0, 1.3306000232696533, 1.3535000085830688, 0, 2.2469000816345215, 1.8011000156402588, 0, -0.9162999987602234 ]

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

-212.1288

null

C&P1970

kJ/mol

10.59

null

LLNBS82

eV

272.50392

J/mol/K

60.58432

J/mol/K

null

-219.789704

kJ/mol

MOPAC_4266/PM7_reference

trans Octahydro-2H-inden-2-one

4,266

0

1

O=C1CC2C(C1)CCCC2

3.1.0

O=C1CC2CCCCC2C1

2024.03.5

C1CCC2CC(=O)CC2C1

20240905

[ "PM7" ]

trans Octahydro-2H-inden-2-one H=-59.56 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 ]

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

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

[ 0, 0, 0, 1.1991000175476074, 0, 0, 2.0664000511169434, 0, 1.246899962425232, 3.4667999744415283, -0.3199000060558319, 0.7073000073432922, 2.065200090408325, 0.0006000000284984708, -1.2479000091552734, 3.4660000801086426, 0.32030001282691956, -0.7093999981880188, 4.667399883270264, 0.20829999446868896, 1.4845000505447388, 5.945400238037109, -0.21580000221729279, 0.7347999811172485, 5.9421000480651855, 0.22460000216960907, -0.7405999898910522, 4.665900230407715, -0.20919999480247498, -1.486899971961975, 2.019399881362915, 0.9829999804496765, 1.747499942779541, 1.711899995803833, -0.7315000295639038, 1.9905999898910522, 3.5648999214172363, -1.4289000034332275, 0.6140000224113464, 1.7095999717712402, 0.7311000227928162, -1.9917000532150269, 2.018699884414673, -0.9829000234603882, -1.7477999925613403, 3.5648000240325928, 1.4289000034332275, -0.6150000095367432, 4.625100135803223, 1.3077000379562378, 1.5830999612808228, 4.677999973297119, -0.18979999423027039, 2.5146000385284424, 6.832099914550781, 0.20360000431537628, 1.2438000440597534, 6.055200099945068, -1.315500020980835, 0.7903000116348267, 6.048699855804443, 1.3242000341415405, -0.7973999977111816, 6.831399917602539, -0.19009999930858612, -1.249899983406067, 4.6732001304626465, 0.18359999358654022, -2.518899917602539, 4.628399848937988, -1.3092000484466553, -1.5787999629974365 ]

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

-249.19904

null

NIST

kJ/mol

null

-264.119184

kJ/mol

MOPAC_4267/PM7_reference

trans-1,2-Dichloroethane

4,267

0

1

ClCCCl

3.1.0

ClCCCl

2024.03.5

C(CCl)Cl

20240905

[ "PM7" ]

trans-1,2-Dichloroethane H=-30.3 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.5080000162124634, 0, 0, 2.045300006866455, 0, 1.6957999467849731, -0.5371000170707703, -0.0026000000070780516, -1.6957999467849731, -0.44020000100135803, -0.8970000147819519, 0.4733000099658966, -0.4381999969482422, 0.8988000154495239, 0.47189998626708984, 1.948099970817566, -0.8977000117301941, -0.47200000286102295, 1.9462000131607056, 0.8980000019073486, -0.4733999967575073 ]

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

-126.7752

null

WHSMC03

kJ/mol

null

-125.189464

kJ/mol

MOPAC_4268/PM7_reference

trans-1,2-Dichloroethylene

4,268

0

1

ClC=CCl

3.1.0

ClC=CCl

2024.03.5

C(=CCl)Cl

20240905

[ "PM7" ]

trans-1,2-Dichloroethylene H=1.1 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.326200008392334, 0, 0, -0.829200029373169, 0, -1.4952000379562378, 2.1547999382019043, 0, 1.4955999851226807, -0.6682999730110168, 0, 0.8543000221252441, 1.9947999715805054, 0, -0.8540999889373779 ]

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

4.6024

null

WHSMC03

kJ/mol

null

-0.75312

kJ/mol

MOPAC_4269/PM7_reference

trans-2-Butene

4,269

0

1

CC=CC

3.1.0

CC=CC

2024.03.5

CC=CC

20240905

[ "SYMMETRY", "PM7" ]

trans-2-Butene HR=C&P1970 H=-3.0

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

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

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

[ 0, 0, 0, 1.336400032043457, 0, 0, 2.1507999897003174, 1.246899962425232, 0, 1.5392999649047852, 2.1584999561309814, 0, 2.802299976348877, 1.2924000024795532, 0.885200023651123, 2.802299976348877, 1.2924000024795532, -0.885200023651123, 1.9128999710083008, -0.9236999750137329, 0, -0.57669997215271, 0.9236000180244446, 0, -0.8144000172615051, -1.246899962425232, 0, -0.2029999941587448, -2.1584999561309814, 0, -1.465999960899353, -1.2924000024795532, 0.885200023651123, -1.465999960899353, -1.2924000024795532, -0.885200023651123 ]

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

-12.552

null

C&P1970

kJ/mol

null

-21.263088

kJ/mol

MOPAC_4270/PM7_reference

trans-2-Pentene

4,270

0

1

CCC=CC

3.1.0

CC=CCC

2024.03.5

CCC=CC

20240905

[ "PM7" ]

trans-2-Pentene H=-7.9 HR=C&P1970

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

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

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

[ -0.004699999932199717, -0.006200000178068876, -0.029100000858306885, 1.4846999645233154, -0.019099999219179153, -0.0027000000700354576, 2.226900100708008, 1.0860999822616577, -0.11500000208616257, 3.7218000888824463, 1.06850004196167, -0.07159999758005142, 4.310800075531006, 1.8702000379562378, -1.2352999448776245, 5.404799938201904, 1.8205000162124634, -1.2365000247955322, 4.026299953460693, 2.926300048828125, -1.181399941444397, 3.960900068283081, 1.4831000566482544, -2.199399948120117, 4.115300178527832, 0.032600000500679016, -0.09359999746084213, 4.066500186920166, 1.4946000576019287, 0.894599974155426, 1.7847000360488892, 2.072000026702881, -0.24120000004768372, 1.9292000532150269, -1.0049999952316284, 0.11710000038146973, -0.41940000653266907, -0.4059000015258789, 0.9078999757766724, -0.38999998569488525, -0.6308000087738037, -0.8478999733924866, -0.4221000075340271, 0.9994999766349792, -0.16459999978542328 ]

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

-33.0536

null

C&P1970

kJ/mol

null

-40.844208

kJ/mol

MOPAC_4271/PM7_reference

trans-Ni(II)(OH)2.(H2O)2

4,271

0

3

O[Ni]O.O.O

3.1.0

O.O.O[Ni]O

2024.03.5

O.O.O[Ni]O

20240905

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

trans-Ni(II)(OH)2.(H2O)2 H=-177.6 HR=PW91D

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

[ 28, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7160999774932861, 0, 0, -1.7160999774932861, 0, -0.002300000051036477, 0.27320000529289246, 1.9127999544143677, -0.0877000018954277, -0.2732999920845032, -1.9124000072479248, 0.09749999642372131, 2.007200002670288, -0.9136000275611877, 0.05389999970793724, 0.9286999702453613, 1.8580000400543213, -0.8598999977111816, 0.9451000094413757, 1.9205000400543213, 0.6735000014305115, -2.007499933242798, 0.9140999913215637, -0.04390000179409981, -0.9416000247001648, -1.850600004196167, 0.8586999773979187, -0.9327999949455261, -1.9278000593185425, -0.6736999750137329 ]

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

-743.0784

null

PW91D

kJ/mol

null

-858.979384

kJ/mol

MOPAC_4272/PM7_reference

trans-Ni(II)Cl2.(H2O)2

4,272

0

3

Cl[Ni]Cl.O.O

3.1.0

Cl[Ni]Cl.O.O

2024.03.5

O.O.Cl[Ni]Cl

20240905

[ "SHIFT=200", "UHF", "LET", "GNORM=1.0", "TRIPLET", "PM7" ]

trans-Ni(II)Cl2.(H2O)2 H=-155.3 HR=PW91D

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

[ 28, 8, 17, 8, 17, 1, 1, 1, 1 ]

[ "Ni", "O", "Cl", "O", "Cl", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.871899962425232, 0, 0, -0.0013000000035390258, 0, -2.1921000480651855, -1.8711999654769897, -0.028999999165534973, -0.0026000000070780516, -0.0038999998942017555, -0.00039999998989515007, 2.189300060272217, 2.1723999977111816, -0.501800000667572, -0.8151000142097473, 2.171999931335449, -0.5845999717712402, 0.7565000057220459, -2.1842000484466553, 0.4772999882698059, -0.809499979019165, -2.186000108718872, 0.5354999899864197, 0.7628999948501587 ]

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

-649.7752

null

PW91D

kJ/mol

null

-699.058536

kJ/mol

MOPAC_4273/PM7_reference

trans-Ni(II)F2.(H2O)2

4,273

0

3

F[Ni]F.O.O

3.1.0

F[Ni]F.O.O

2024.03.5

O.O.F[Ni]F

20240905

[ "UHF", "GNORM=1.0", "TRIPLET", "PM7" ]

trans-Ni(II)F2.(H2O)2 H=-219.4 HR=PW91D

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

[ 28, 8, 9, 8, 9, 1, 1, 1, 1 ]

[ "Ni", "O", "F", "O", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8515000343322754, 0, 0, -0.24690000712871552, 0, -1.6124000549316406, -1.1505999565124512, 1.375499963760376, 0.45419999957084656, -0.22139999270439148, -0.9434999823570251, 1.3138999938964844, 1.98580002784729, -0.42750000953674316, -0.9139000177383423, 2.0055999755859375, -0.8039000034332275, 0.6035000085830688, -1.749500036239624, 0.8543000221252441, 1.0913000106811523, -1.7267999649047852, 1.371500015258789, -0.38440001010894775 ]

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

-917.9696

null

PW91D

kJ/mol

null

-955.29088

kJ/mol

MOPAC_4274/PM7_reference

trans-Bicyclo[3.3.0]-octan-2-one

4,274

0

1

O=C1CCC2C1CCC2

3.1.0

O=C1CCC2CCCC12

2024.03.5

C1CC2CCC(=O)C2C1

20240905

[ "PM7" ]

trans-Bicyclo[3.3.0]-octan-2-one H=-49.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.558899998664856, 0, 0, 1.8495999574661255, 0, 1.4744999408721924, 0.7343000173568726, -0.8119999766349792, 2.137399911880493, -0.33059999346733093, -1.0765000581741333, 1.0372999906539917, -0.3093999922275543, -0.06239999830722809, -1.492900013923645, 0.7860000133514404, 0.8679999709129333, -2.101900100708008, 1.8844000101089478, 1.0858999490737915, -1.0145000219345093, 2.766900062561035, 0.5092999935150146, 2.0513999462127686, -0.38269999623298645, 0.9778000116348267, 0.3865000009536743, 1.9501999616622925, -0.9746000170707703, -0.39579999446868896, 0.3095000088214874, -0.25049999356269836, 2.9863998889923096, 1.1348999738693237, -1.7462999820709229, 2.561199903488159, -1.3544000387191772, -0.9884999990463257, 1.427299976348877, -0.2393999993801117, -2.0922999382019043, 0.6233000159263611, -1.3220000267028809, 0.28870001435279846, -1.7335000038146973, -0.2290000021457672, -1.0850000381469727, -1.8911999464035034, 0.35190001130104065, 1.830399990081787, -2.4082000255584717, 1.2173999547958374, 0.4131999909877777, -3.0048999786376953, 1.8214999437332153, 2.0943000316619873, -0.5751000046730042, 2.898400068283081, 0.9930999875068665, -1.4296000003814697 ]

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

-206.6896

null

NIST

kJ/mol

null

-188.995464

kJ/mol

MOPAC_4275/PM7_reference

trans-Decalin

4,275

0

1

C1CCC2C(C1)CCCC2

3.1.0

C1CCC2CCCCC2C1

2024.03.5

C1CCC2CCCCC2C1

20240905

[ "PM7" ]

trans-Decalin H=-43.54 HR=NIST

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

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

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

[ -0.007199999876320362, -0.0019000000320374966, 0.0020000000949949026, 1.503499984741211, 0.023900000378489494, 0.31850001215934753, -0.6596999764442444, 1.315600037574768, 0.45410001277923584, 0.006099999882280827, 2.508500099182129, -0.24330000579357147, 1.5127999782562256, 2.531899929046631, 0.04670000076293945, 2.16729998588562, 1.215499997138977, -0.392300009727478, 2.1559998989105225, -1.2936999797821045, -0.13369999825954437, 1.48989999294281, -2.4872000217437744, 0.5629000067710876, -0.016599999740719795, -2.5097999572753906, 0.27239999175071716, -0.6711999773979187, -1.194000005722046, 0.7121000289916992, -0.14110000431537628, -0.11460000276565552, -1.0990999937057495, 1.6375000476837158, 0.13670000433921814, 1.4192999601364136, -1.7411999702453613, 1.3000999689102173, 0.2295999974012375, -0.5752999782562256, 1.4242000579833984, 1.5506000518798828, -0.1671999990940094, 2.452199935913086, -1.3341000080108643, -0.45989999175071716, 3.452199935913086, 0.09290000051259995, 1.986799955368042, 3.3828999996185303, -0.47450000047683716, 1.6865999698638916, 2.6972999572753906, 1.1261999607086182, 2.0829999446868896, 1.0992000102996826, -1.4879000186920166, 3.248800039291382, 1.2365000247955322, -0.1678999960422516, 2.0720999240875244, -1.401900053024292, -1.2303999662399292, 3.2374000549316406, -1.27839994430542, 0.09130000323057175, 1.9558000564575195, -3.4305999279022217, 0.2264000028371811, 1.663100004196167, -2.4312000274658203, 1.6538000106811523, -0.19009999930858612, -2.6744000911712646, -0.807200014591217, -0.4909000098705292, -3.3613998889923096, 0.7926999926567078, -1.7525999546051025, -1.2146999835968018, 0.4878999888896942, -0.5867999792098999, -1.0779999494552612, 1.8079999685287476 ]

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

-182.17136

null

NIST

kJ/mol

null

-169.108912

kJ/mol

MOPAC_4276/PM7_reference

trans-Dichloroethylene

4,276

0

1

ClC=CCl

3.1.0

ClC=CCl

2024.03.5

C(=CCl)Cl

20240905

[ "PM7" ]

trans-Dichloroethylene H=1.2 HR=JANAF86

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

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

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

[ 0, 0, 0, 1.326200008392334, 0, 0, 1.9947999715805054, 0, 0.8540999889373779, -0.829200029373169, 0, 1.4952000379562378, -0.6682999730110168, 0, -0.8543000221252441, 2.1547999382019043, 0, -1.4955999851226807 ]

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

5.0208

null

JANAF86

kJ/mol

null

-0.75312

kJ/mol

MOPAC_4277/PM7_reference

trans-Difluorodiazene

4,277

0

1

F[N][N]F

3.1.0

F[N-][N-]F

2024.03.5

[N]([N]F)F

20240905

[ "SYMMETRY", "PM7" ]

trans-Difluorodiazene I=13.4 H=19.4 HR=JANAF86 IR=BRKB1972

[ 1, 2, 3, 4 ]

[ 7, 7, 9, 9 ]

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

[ 0, 0, 0, 1.242900013923645, 0, 0, 1.701799988746643, 0, 1.2962000370025635, -0.45890000462532043, 0, -1.2962000370025635 ]

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

81.1696

null

JANAF86

kJ/mol

13.4

null

BRKB1972

eV

null

140.515456

kJ/mol

MOPAC_4278/PM7_reference

trans-HPNH

4,278

0

1

[NH][PH]

3.1.0

[NH-][PH-]

2024.03.5

[NH][PH]

20240905

[ "PM7", "pulay" ]

trans-HPNH H=33.7 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 15, 7, 1, 1 ]

[ "P", "N", "H", "H" ]

[ 0, 0, 0, 1.5956000089645386, 0, 0, -0.23880000412464142, 0, -1.5159000158309937, 2.13700008392334, 0, 0.8866000175476074 ]

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

141.0008

null

WHSMC03

kJ/mol

null

170.68628

kJ/mol

MOPAC_4279/PM7_reference

trans-Pd(Cl)2(SEt2)2

4,279

0

1

CC[S]([Pd](=S(CC)CC)(Cl)Cl)CC

3.1.0

CC[S+](CC)[Pd](Cl)(Cl)=[S+2](CC)CC

2024.03.5

CCS(=[Pd]([S](CC)CC)(Cl)Cl)CC

20240905

[ "PM7" ]

trans-Pd(Cl)2(SEt2)2 HR=NIST H=-102.5 D=1.65 DR=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 ]

[ 46, 16, 6, 6, 6, 6, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17 ]

[ "Pd", "S", "C", "C", "C", "C", "S", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 1.9424999952316284, 0, 0, 2.848400115966797, 0, 1.6150000095367432, 1.7524000406265259, 0.1728000044822693, 2.6530001163482666, 3.4047999382019043, 0.000699999975040555, -1.1287000179290771, 2.9326000213623047, -0.14300000667572021, -2.5634000301361084, -1.857200026512146, 0.008299999870359898, -0.569599986076355, -2.9207000732421875, -0.003700000001117587, -2.0796000957489014, -2.051100015640259, 0.1956000030040741, -3.306999921798706, -3.1953999996185303, -0.0010999999940395355, 0.7095999717712402, -2.450900077819824, 0.1906999945640564, 2.0199999809265137, 3.3961000442504883, -0.9466000199317932, 1.7482000589370728, 3.589900016784668, 0.8119999766349792, 1.6597000360488892, 1.673200011253357, 1.2096999883651733, 3.005500078201294, 0.7310000061988831, -0.08820000290870667, 2.2471001148223877, 1.9061000347137451, -0.47099998593330383, 3.5260000228881836, 3.9727001190185547, 0.9384999871253967, -0.9936000108718872, 4.085100173950195, -0.824999988079071, -0.8554999828338623, 2.40310001373291, -1.0920000076293945, -2.7381999492645264, 2.25, 0.6669999957084656, -2.8635001182556152, 3.7813000679016113, -0.11890000104904175, -3.2606000900268555, -3.4656999111175537, -0.963100016117096, -2.134200096130371, -3.683799982070923, 0.7907000184059143, -2.006700038909912, -1.548200011253357, 1.174299955368042, -3.3104000091552734, -1.2656999826431274, -0.5716999769210815, -3.3940000534057617, -2.650599956512451, 0.1412000060081482, -4.226099967956543, -3.743499994277954, -0.9567999839782715, 0.6834999918937683, -3.9303998947143555, 0.79830002784729, 0.5324000120162964, -1.361899971961975, -0.09860000014305115, 1.9392999410629272, -2.4523000717163086, 1.2383999824523926, 2.3501999378204346, -2.8703999519348145, -0.4194999933242798, 2.826900005340576, -0.013899999670684338, -2.380500078201294, 0.05009999871253967, -0.028300000354647636, 2.3657000064849854, 0.23520000278949738 ]

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

-428.86

null

NIST

kJ/mol

null

1.65

PW91D

D

-344.916408

kJ/mol

MOPAC_4280/PM7_reference

trans-Perfluorobicyclo[4,3,0]nonane

4,280

0

1

FC1(F)C(F)(F)C(F)(F)C2(C(C1(F)F)(F)C(F)(F)C(C2(F)F)(F)F)F

3.1.0

FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

2024.03.5

C12(C(C(C(C1(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F

20240905

[ "PM7" ]

trans-Perfluorobicyclo[4,3,0]nonane H=-768.88 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 ]

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

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

[ 0, 0, 0, 1.57260000705719, 0, 0, 2.212399959564209, 0, 1.4342000484466553, 1.544100046157837, 1.0134999752044678, 2.4339001178741455, 0.006099999882280827, 0.857699990272522, 2.400399923324585, -0.5317999720573425, 1.0902999639511108, 0.9584000110626221, -2.072700023651123, 1.2314000129699707, 1.1445000171661377, -2.257499933242798, 1.888800024986267, 2.5662999153137207, -0.8575999736785889, 1.8035999536514282, 3.288599967956543, -0.45419999957084656, -1.205299973487854, 0.3402999937534332, -0.45680001378059387, 0.19040000438690186, -1.2359000444412231, 2.010699987411499, 1.0621000528335571, -0.6766999959945679, 2.0237998962402344, -1.0448999404907227, -0.6909000277519226, 3.516400098800659, 0.2524000108242035, 1.3408000469207764, 2.145900011062622, -1.2295000553131104, 1.9457999467849731, 1.909999966621399, 2.257999897003174, 2.1305999755859375, 2.01419997215271, 0.8192999958992004, 3.6642000675201416, -0.27619999647140503, -0.4018999934196472, 2.774600028991699, -0.07909999787807465, 2.273099899291992, 0.5083000063896179, -2.687999963760376, 0.05490000173449516, 1.0772000551223755, -2.6250998973846436, 1.9617999792099, 0.18330000340938568, -3.2012999057769775, 1.2719999551773071, 3.2685999870300293, -2.673099994659424, 3.1465001106262207, 2.4630000591278076, -0.30640000104904175, 3.0074000358581543, 3.408600091934204, -0.9682999849319458, 1.3526999950408936, 4.53249979019165 ]

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

-3,216.99392

null

NIST

kJ/mol

null

-3,243.449352

kJ/mol

MOPAC_4281/PM7_reference

trans-Pt(PEt3)2Cl2

4,281

0

1

CC[P]([Pt]([P](CC)(CC)CC)(Cl)Cl)(CC)CC

3.1.0

CC[P+](CC)(CC)[Pt](Cl)(Cl)[P+](CC)(CC)CC

2024.03.5

CC[P](CC)(CC)[Pt]([P](CC)(CC)CC)(Cl)Cl

20240905

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

trans-Pt(PEt3)2Cl2 H=-118.2 HR=TS1983

[ 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 ]

[ 78, 17, 15, 15, 17, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "Cl", "P", "P", "Cl", "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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3492000102996826, 0, 0, 0.00019999999494757503, 0, -2.3907999992370605, -0.026799999177455902, -0.01549999974668026, 2.384000062942505, -2.3498001098632812, -0.023600000888109207, -0.0027000000700354576, 1.5033999681472778, 0.8555999994277954, -3.09060001373291, -1.5069999694824219, 0.8138999938964844, -3.1458001136779785, -0.02329999953508377, -1.7329000234603882, -3.105799913406372, -0.2849999964237213, -1.739300012588501, 3.0859999656677246, 1.5640000104904175, 0.5425000190734863, 3.1942999362945557, -1.4264999628067017, 0.9995999932289124, 3.100399971008301, 1.6269999742507935, 1.0162999629974365, -4.616300106048584, -1.7847000360488892, 2.2667999267578125, -2.7044999599456787, 1.135200023651123, -2.648099899291992, -2.6545000076293945, -1.545199990272522, -2.4781999588012695, 2.5880000591278076, 2.0239999294281006, 1.986799955368042, 2.9030001163482666, -1.5736000537872314, 2.4423999786376953, 2.572499990463257, 1.5842000246047974, 1.8796000480651855, -2.615999937057495, 2.4256999492645264, 0.30880001187324524, -2.7183001041412354, -2.4184999465942383, 0.19769999384880066, -2.8773999214172363, -1.4472999572753906, 0.7886999845504761, -4.266200065612793, -0.9937000274658203, -2.2286999225616455, -2.8076999187469482, -0.03550000116229057, -1.6979000568389893, -4.227099895477295, -0.3052000105381012, -1.7135000228881836, 4.206900119781494, 0.6123999953269958, -2.369999885559082, 2.815700054168701, 1.5052000284194946, 0.41130000352859497, 4.307600021362305, 2.3949999809265137, -0.14839999377727509, 2.8503000736236572, -2.3958001136779785, 0.45820000767707825, 2.8675999641418457, -1.3624000549316406, 1.0319000482559204, 4.219399929046631, 2.5794999599456787, 1.5153000354766846, -4.851799964904785, 0.8363999724388123, 1.6385999917984009, -5.056000232696533, 2.1187000274658203, -2.322700023651123, -3.020400047302246, 0.9736999869346619, -3.6621999740600586, -3.042799949645996, 1.2164000272750854, -2.739799976348877, -1.5562000274658203, -1.5348999500274658, -3.5116000175476074, 2.958400011062622, -1.61080002784729, -2.540600061416626, 1.486199975013733, -2.484999895095825, -2.027400016784668, 2.934299945831299, -2.4870998859405518, 2.889699935913086, 2.987499952316284, -1.6806000471115112, 2.4893999099731445, 1.4736000299453735, -0.7411999702453613, 3.100399971008301, 2.8510000705718994, 1.3485000133514404, 2.753000020980835, 3.302299976348877, 2.162400007247925, 2.189199924468994, 1.8259999752044678, 3.005199909210205, 2.153899908065796, 3.36899995803833, -2.729599952697754, 2.606300115585327, -3.150899887084961, -1.0110000371932983, 2.978100061416626, -3.019200086593628, -1.9110000133514404, 2.370699882507324, -1.611899971961975, 1.6399999856948853, 0.061799999326467514, -5.158999919891357 ]

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

-494.5488

null

TS1983

kJ/mol

null

-402.174448

kJ/mol

MOPAC_4282/PM7_reference

trans-Tl(III)Br2(H2O)4(+)

4,282

1

[Br].[Br].O.O.O.O.[Tl+]

3.1.0

Br.Br.O.O.O.O.[Tl]

2024.03.5

O.O.O.O.[Br].[Br].[Tl]

20240905

[ "CHARGE=1", "PM7" ]

trans-Tl(III)Br2(H2O)4(+) H=-41.4 HR=PW91D

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

[ 81, 35, 8, 8, 8, 8, 35, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "Br", "O", "O", "O", "O", "Br", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.576900005340576, 0, 0, -0.10559999942779541, 0, -2.3928000926971436, 0.3765999972820282, -2.5315001010894775, -3.1498000621795654, -0.43720000982284546, -2.24429988861084, -0.6064000129699707, 0.07909999787807465, -1.5777000188827515, 1.9459999799728394, -2.3729000091552734, 0.8661999702453613, 0.5060999989509583, 1.282099962234497, -2.7105000019073486, -3.4426000118255615, -0.19949999451637268, -3.0204999446868896, -3.755500078201294, -0.7386999726295471, -1.759600043296814, 2.4372000694274902, 0.7666000127792358, -1.4866000413894653, 2.625999927520752, 0.0575999990105629, -0.8779000043869019, -2.7994000911712646, -0.9082000255584717, 0.33899998664855957, -2.822200059890747, -0.03480000048875809, -2.880199909210205, 0.017400000244379044, -0.09369999915361404, -2.491499900817871, -1.493399977684021 ]

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

-173.2176

null

PW91D

kJ/mol

null

-262.79704

kJ/mol

MOPAC_4283/PM7_reference

trans-Tl(III)Cl2(H2O)4(+)

4,283

1

Cl[Tl+]Cl.O.O.O.O

3.1.0

Cl[Tl]Cl.O.O.O.O

2024.03.5

O.O.O.O.Cl[Tl]Cl

20240905

[ "CHARGE=1", "PM7" ]

trans-Tl(III)Cl2(H2O)4(+) H=-53.0 HR=PW91D

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

[ 81, 17, 8, 8, 8, 8, 17, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "Cl", "O", "O", "O", "O", "Cl", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4068000316619873, 0, 0, -0.02930000051856041, 0, -2.475399971008301, 0.06520000100135803, -2.4737000465393066, 0.023000000044703484, -0.07930000126361847, 0.02290000021457672, 2.4707000255584717, 0.020899999886751175, 2.484800100326538, -0.0008999999845400453, -2.407099962234497, -0.011699999682605267, -0.025100000202655792, 0.8567000031471252, -3.0218000411987305, 0.015399999916553497, -0.6937999725341797, -3.0620999336242676, 0.08869999647140503, -0.7476999759674072, 3.061000108718872, -0.06800000369548798, 0.8034999966621399, 3.0394999980926514, -0.08829999715089798, 0.7401999831199646, -0.03220000118017197, -3.052999973297119, -0.8123000264167786, -0.014299999922513962, -3.0357000827789307, -0.8704000115394592, 0.13920000195503235, 3.007699966430664, 0.6802999973297119, 0.08760000020265579, 3.0592000484466553 ]

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

-221.752

null

PW91D

kJ/mol

null

-297.779464

kJ/mol

MOPAC_4284/PM7_reference

trans-Tl(III)F2(H2O)4(+)

4,284

1

F[Tl+]F.O.O.O.O

3.1.0

F[Tl]F.O.O.O.O

2024.03.5

O.O.O.O.F[Tl]F

20240905

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

trans-Tl(III)F2(H2O)4(+) H=-89.8 HR=PW91D

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

[ 81, 9, 8, 8, 8, 8, 9, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "F", "O", "O", "O", "O", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0495998859405518, 0, 0, 0.5130000114440918, 0, -2.4249000549316406, -0.604200005531311, -2.0394999980926514, -1.0845999717712402, -0.4307999908924103, -1.7848999500274658, 1.506500005722046, -0.1453000009059906, 0.7418000102043152, 2.3508999347686768, -1.7457000017166138, 1.0607000589370728, -0.18559999763965607, -0.4237000048160553, -1.9876999855041504, -2.051100015640259, -1.559000015258789, -2.2492001056671143, -1.028499960899353, -0.9713000059127808, 1.1970000267028809, 2.597899913787842, 0.567300021648407, 1.3078999519348145, 2.6960999965667725, 0.14820000529289246, 0.7232000231742859, -2.9658000469207764, 1.4596999883651733, -0.026000000536441803, -2.661400079727173, -0.2199999988079071, -1.5268000364303589, 2.432499885559082, 0.13359999656677246, -2.56820011138916, 1.3351999521255493 ]

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

-375.7232

null

PW91D

kJ/mol

null

-400.421352

kJ/mol

MOPAC_4285/PM7_reference

trans-Tl(III)I2(H2O)4(+)

4,285

1

I[Tl+].[I].O.O.O.O

3.1.0

I.I[Tl].O.O.O.O

2024.03.5

O.O.O.O.[I].I[Tl]

20240905

[ "CHARGE=1", "PM7" ]

trans-Tl(III)I2(H2O)4(+) H=-31.4 HR=PW91D

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

[ 81, 53, 8, 8, 8, 8, 53, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tl", "I", "O", "O", "O", "O", "I", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.9367001056671143, 0, 0, -0.21369999647140503, 0, -2.4159998893737793, -2.538800001144409, -0.9391000270843506, -3.3545000553131104, 1.523900032043457, 3.8438000679016113, -0.16449999809265137, -0.46720001101493835, 2.1594998836517334, -0.7660999894142151, -2.740999937057495, -0.6933000087738037, 0.8230999708175659, -3.1946001052856445, -0.3513000011444092, -3.7388999462127686, -2.64739990234375, -1.7870999574661255, -3.7918999195098877, 0.25029999017715454, 2.8187999725341797, -0.5465999841690063, -0.4740999937057495, 2.1442999839782715, -1.7466000318527222, -1.083899974822998, -0.329800009727478, -2.7660999298095703, 0.4471000134944916, -0.477400004863739, -2.939199924468994, 1.4320000410079956, 4.404699802398682, 0.6118999719619751, 2.015399932861328, 4.360400199890137, -0.8087000250816345 ]

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

-131.3776

null

PW91D

kJ/mol

null

-234.044592

kJ/mol

MOPAC_4286/PM7_reference

Tri-acetyl borate

4,286

0

1

CC(=O)OB(OC(=O)C)OC(=O)C

3.1.0

CC(=O)OB(OC(C)=O)OC(C)=O

2024.03.5

B(OC(=O)C)(OC(=O)C)OC(=O)C

20240905

[ "PM7" ]

Tri-acetyl borate H=-348.3 HR=PW91D

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

[ 5, 8, 8, 8, 6, 6, 6, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4055999517440796, 0, 0, -0.704200029373169, 0, -1.215999960899353, -0.7010999917984009, -0.00989999994635582, 1.2177000045776367, 2.188999891281128, 0.022099999710917473, -1.1031999588012695, -2.0504000186920166, 0.0035000001080334187, -1.347000002861023, -0.14069999754428864, 0.011900000274181366, 2.449199914932251, -2.80679988861084, 0.008500000461935997, -0.415800005197525, 1.7574000358581543, 0.05180000141263008, -2.2218000888824463, 1.0426000356674194, 0.05950000137090683, 2.638000011444092, 3.619800090789795, 0.004699999932199717, -0.6761000156402588, -2.3959999084472656, 0.0006000000284984708, -2.800100088119507, -1.2282999753952026, -0.0284000001847744, 3.4716999530792236, 3.8469998836517334, -0.8946999907493591, -0.08070000261068344, 3.853300094604492, 0.8676999807357788, -0.030700000002980232, 4.292300224304199, 0.02710000053048134, -1.5455000400543213, -3.0174999237060547, 0.8733999729156494, -3.051300048828125, -2.9681999683380127, -0.9031999707221985, -3.059000015258789, -1.499899983406067, 0.027000000700354576, -3.4449000358581543, -1.8529000282287598, -0.9291999936103821, 3.3543999195098877, -1.9079999923706055, 0.8331000208854675, 3.363800048828125, -0.8141000270843506, -0.020600000396370888, 4.4899001121521 ]

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

-1,457.2872

null

PW91D

kJ/mol

null

-1,496.290448

kJ/mol

MOPAC_4287/PM7_reference

Tri-isobutylborane

4,287

0

1

CC(B(C(C)(C)C)C(C)(C)C)(C)C

3.1.0

CC(C)(C)B(C(C)(C)C)C(C)(C)C

2024.03.5

B(C(C)(C)C)(C(C)(C)C)C(C)(C)C

20240905

[ "PM7" ]

Tri-isobutylborane H=-67.0 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 ]

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

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

[ 0, 0, 0, 1.6390999555587769, 0, 0, 2.1026999950408936, 0, 1.464900016784668, 2.1054000854492188, 1.25, -0.7620999813079834, 2.367000102996826, -1.1825000047683716, -0.6644999980926514, -0.8199999928474426, -1.2373000383377075, -0.6948999762535095, -2.358799934387207, -1.1964999437332153, -0.6700999736785889, -0.43220001459121704, -1.2753000259399414, -2.1810998916625977, -0.4318000078201294, -2.5260000228881836, 0.046300001442432404, -0.8192999958992004, 1.238700032234192, 0.6934999823570251, -0.009100000374019146, 2.3803000450134277, 1.333899974822998, -1.6747000217437744, 0.6539999842643738, 1.8279999494552612, -1.6694999933242798, 1.9021999835968018, -0.40070000290870667, 3.1984000205993652, -0.004900000058114529, 1.5253000259399414, 1.7448999881744385, -0.887499988079071, 1.998900055885315, 1.770900011062622, 0.879800021648407, 2.0262999534606934, 1.7475999593734741, 1.2450000047683716, -1.7977999448776245, 3.201200008392334, 1.2967000007629395, -0.7975999712944031, 1.7756999731063843, 2.187999963760376, -0.30329999327659607, 3.4546000957489014, -1.0549999475479126, -0.5903000235557556, 2.1357998847961426, -1.2696000337600708, -1.7323999404907227, 2.132699966430664, -2.140500068664551, -0.18629999458789825, -2.7748000621795654, -2.080699920654297, -1.169800043106079, -2.763000011444092, -0.32350000739097595, -1.195199966430664, -2.7613000869750977, -1.1969000101089478, 0.34929999709129333, 0.6366999745368958, -1.444700002670288, -2.3482000827789307, -0.7024000287055969, -0.34299999475479126, -2.68969988822937, -0.9545000195503235, -2.0901999473571777, -2.6979000568389893, -0.9613000154495239, -3.390199899673462, -0.3743000030517578, -0.6931999921798706, -2.4716999530792236, 1.1090999841690063, 0.6355999708175659, -2.761399984359741, -0.02019999921321869, -0.680899977684021, 3.136899948120117, 1.7590999603271484, 0.6262000203132629, 2.9010000228881836, 0.6082000136375427, 0.6274999976158142, 2.0322999954223633, 2.1554999351501465, -2.4094998836517334, -0.08169999718666077, 1.4845999479293823, -2.2465999126434326, 1.444700002670288, 2.3297998905181885, -1.0533000230789185, 0.16979999840259552, 2.5897998809814453, -2.235300064086914, 2.749300003051758, 0.007300000172108412, -2.4094998836517334, 1.2282999753952026, -0.845300018787384, -1.0455000400543213, 2.2906999588012695, -1.2134000062942505 ]

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

-280.328

null

C&P1970

kJ/mol

null

-288.093504

kJ/mol

MOPAC_4288/PM7_reference

Tri-isopropyl phosphite

4,288

0

1

CC(OP(OC(C)C)OC(C)C)C

3.1.0

CC(C)OP(OC(C)C)OC(C)C

2024.03.5

CC(C)OP(OC(C)C)OC(C)C

20240905

[ "LET", "PM7" ]

Tri-isopropyl phosphite H=-223.3 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 ]

[ 15, 8, 6, 6, 8, 6, 6, 8, 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 ]

[ "P", "O", "C", "C", "O", "C", "C", "O", "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" ]

[ 0, 0, 0, 1.607699990272522, 0, 0, 2.621999979019165, 0.996999979019165, 0, 2.751300096511841, 1.6598000526428223, -1.3723000288009644, -0.5659999847412109, -0.32659998536109924, 1.4431999921798706, -0.5633000135421753, 0.15279999375343323, 2.7760000228881836, 0.6873999834060669, -0.3379000127315521, 3.506999969482422, -0.2955999970436096, 1.5987000465393066, -0.2978000044822693, -1.3639999628067017, 2.178800106048584, -1.0428999662399292, -1.2674000263214111, 1.8974000215530396, -2.543100118637085, 2.544600009918213, 2.035799980163574, 1.1136000156402588, -0.7656999826431274, 1.6553000211715698, 2.9458999633789062, -2.765199899673462, 1.896299958229065, -0.5058000087738037, 3.4828999042510986, 0.2879999876022339, 0.18119999766349792, 3.701900005340576, 2.194700002670288, -1.4601999521255493, 1.9452999830245972, 2.3817999362945557, -1.555400013923645, 2.7088000774383545, 0.9146999716758728, -2.177500009536743, -1.4743000268936157, -0.40619999170303345, 3.1363000869750977, 0.5774999856948853, -0.22859999537467957, 4.589900016784668, 1.5865999460220337, 0.20999999344348907, 3.2037999629974365, 0.8740000128746033, -1.3991999626159668, 3.2906999588012695, -1.0771000385284424, 3.2502999305725098, -0.8299999833106995, -1.8720999956130981, 2.61080002784729, -3.112499952316284, -1.6197999715805054, 0.8912000060081482, -2.804500102996826, -0.2321999967098236, 1.979599952697754, -2.8991000652313232, 3.468600034713745, 2.6226999759674072, 1.1633000373840332, 2.3980000019073486, 1.5677000284194946, 2.0952000617980957, 1.719599962234497, 2.744499921798706, 0.9573000073432922, -0.9254000186920166, 1.9111000299453735, 3.998800039291382, -1.6375000476837158, 2.009700059890747, 2.381999969482422, 0.09870000183582306, 2.2334001064300537, 2.5969998836517334, -3.4923999309539795, 2.594399929046631, -0.9347000122070312, -2.8092000484466553, 2.002000093460083, 0.5856999754905701, -3.1126999855041504, 0.8824999928474426, -0.7457000017166138 ]

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

-934.2872

null

C&P1970

kJ/mol

null

-971.298864

kJ/mol

MOPAC_4289/PM7_reference

Tri-isopropylborane

4,289

0

1

CC(B(C(C)C)C(C)C)C

3.1.0

CC(C)B(C(C)C)C(C)C

2024.03.5

B(C(C)C)(C(C)C)C(C)C

20240905

[ "PM7" ]

Tri-isopropylborane H=-60.1 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 ]

[ 5, 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 ]

[ "B", "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" ]

[ 0, 0, 0, 1.6061999797821045, 0, 0, 2.111599922180176, 0, 1.4420000314712524, 2.0987000465393066, 1.226099967956543, -0.7678999900817871, -0.8046000003814697, -1.194700002670288, -0.7102000117301941, -0.3562000095844269, -1.3346999883651733, -2.1635000705718994, -0.5498999953269958, -2.4765000343322754, 0.08320000022649765, -0.8021000027656555, 1.1993000507354736, 0.7059999704360962, -1.7510000467300415, 0.6353999972343445, 1.7618000507354736, -1.558500051498413, 1.9723999500274658, -0.3743000030517578, 1.9733999967575073, -0.9204999804496765, -0.5109000205993652, 3.2049999237060547, -0.08940000087022781, 1.4699000120162964, 1.7055000066757202, -0.8388000130653381, 2.0195999145507812, 1.8522000312805176, 0.9236999750137329, 1.9728000164031982, 1.801300048828125, 2.16510009765625, -0.2858999967575073, 1.718999981880188, 1.24590003490448, -1.7963000535964966, 3.194499969482422, 1.2303999662399292, -0.8295000195503235, -1.895799994468689, -0.9657999873161316, -0.6905999779701233, -0.9628000259399414, -2.084399938583374, -2.6870999336242676, 0.6894999742507935, -1.6540000438690186, -2.246500015258789, -0.459199994802475, -0.39399999380111694, -2.716900110244751, -1.1114000082015991, -3.3155999183654785, -0.3472000062465668, -0.8652999997138977, -2.3815999031066895, 1.12909996509552, 0.5083000063896179, -2.764400005340576, 0.07930000126361847, -0.07670000195503235, 1.885699987411499, 1.2020000219345093, -2.2581000328063965, 1.4457000494003296, 2.3008999824523926, -1.2211999893188477, 0.03370000049471855, 2.509500026702881, -2.5329999923706055, 0.0044999998062849045, 1.32260000705719, -2.078399896621704, 2.8357999324798584, 0.06030000001192093, -2.3192999362945557, 1.357699990272522, -0.8700000047683716, -0.8866000175476074, 2.3589000701904297, -1.1497999429702759 ]

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

-251.4584

null

C&P1970

kJ/mol

null

-257.010568

kJ/mol

MOPAC_4290/PM7_reference

Tri-n-butyl phosphate

4,290

0

1

CCCCOP(=O)(OCCCC)OCCCC

3.1.0

CCCCO[P+2](=O)(OCCCC)OCCCC

2024.03.5

CCCCOP(=O)(OCCCC)OCCCC

20240905

[ "PM7" ]

Tri-n-butyl phosphate H=-302.7 HR=PW91D

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

[ 15, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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 ]

[ "P", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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" ]

[ 0, 0, 0, 2.668299913406372, 0, 0, 3.186800003051758, 0, 1.443600058555603, 4.700300216674805, 0.24639999866485596, 1.4565999507904053, 5.233099937438965, 0.25949999690055847, 2.8898000717163086, -1.1763999462127686, -2.1898000240325928, 0.9678999781608582, -2.490499973297119, -1.8109999895095825, 1.6618000268936157, -3.0362000465393066, -3.0129001140594482, 2.4423000812530518, -4.344900131225586, -2.65120005607605, 3.1456000804901123, -1.231600046157837, 1.187600016593933, -2.047300100326538, -0.9830999970436096, 2.700200080871582, -2.0160000324249268, -1.8946000337600708, 3.40310001373291, -3.029099941253662, -1.6683000326156616, 4.91510009765625, -3.0007998943328857, 1.426200032234192, -0.7328000068664551, -0.06710000336170197, -0.9383999705314636, -1.2944999933242798, -0.13850000500679016, -0.07289999723434448, 0.5042999982833862, -1.521299958229065, -0.25839999318122864, 0.9509999752044678, 1.073799967765808, 6.313600063323975, 0.43689998984336853, 2.911900043487549, 5.045599937438965, -0.6940000057220459, 3.395900011062622, 4.757900238037109, 1.0469000339508057, 3.4862000942230225, 5.220799922943115, -0.5338000059127808, 0.8697999715805054, 4.93209981918335, 1.2086000442504883, 0.9611999988555908, 2.668600082397461, 0.7720000147819519, 2.045799970626831, 2.9481000900268555, -0.9648000001907349, 1.93149995803833, 3.2862000465393066, -0.6560999751091003, -0.6568999886512756, 2.664799928665161, 1.0161999464035034, -0.4334999918937683, -0.3495999872684479, -2.308199882507324, 1.6919000148773193, -1.2766000032424927, -3.142899990081787, 0.39719998836517334, -3.2298998832702637, -1.4693000316619873, 0.911899983882904, -2.3410000801086426, -0.9495000243186951, 2.342099905014038, -2.2908999919891357, -3.351799964904785, 3.1868999004364014, -3.2005999088287354, -3.8694000244140625, 1.7615000009536743, -4.741700172424316, -3.5009000301361084, 3.7112998962402344, -5.114299774169922, -2.345400094985962, 2.427999973297119, -4.205100059509277, -1.8229999542236328, 3.8498001098632812, -2.2072999477386475, 0.9228000044822693, -1.601699948310852, -1.2055000066757202, 0.7894999980926514, -3.0887999534606934, 0.08030000329017639, 2.914099931716919, -2.2393999099731445, -1.1574000120162964, 3.1047000885009766, -0.9994000196456909, -2.9547998905181885, 3.1779000759124756, -2.8055999279022217, -1.7067999839782715, 3.014699935913086, -4.047800064086914, -2.3166000843048096, 5.428699970245361, -3.7186999320983887, -0.6327000260353088, 5.170300006866455, -3.251499891281128, -1.8788000345230103, 5.333000183105469, -2.0095999240875244 ]

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

-1,266.4968

null

PW91D

kJ/mol

null

-1,203.54852

kJ/mol

MOPAC_4291/PM7_reference

Tri-n-butyltin bromide

4,291

0

1

CCCC[Sn](CCCC)(CCCC)Br

3.1.0

CCCC[Sn](Br)(CCCC)CCCC

2024.03.5

CCCC[Sn](CCCC)(CCCC)Br

20240905

[ "PM7" ]

Tri-n-butyltin bromide H=-65.7,4.0 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 ]

[ 6, 6, 50, 6, 6, 6, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35 ]

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

[ 0, 0, 0, 1.5296000242233276, 0, 0, 2.4842000007629395, 0, 1.924399971961975, 1.5602999925613403, 1.3812999725341797, 3.2883999347686768, 1.5199999809265137, 2.841900110244751, 2.835700035095215, 0.8064000010490417, 3.709199905395508, 3.890500068664551, 0.9896000027656555, 2.946700096130371, 1.8693000078201294, 2.539799928665161, 3.2399001121520996, 2.6735999584198, 2.0768001079559326, 1.311900019645691, 4.259799957275391, 0.5318999886512756, 1.0302000045776367, 3.480299949645996, 4.594600200653076, 0.36489999294281006, 1.7597999572753906, 1.8940000534057617, -0.871999979019165, -0.5685999989509583, 1.8974000215530396, 0.8826000094413757, -0.5498999953269958, -0.534600019454956, 0.04989999905228615, -1.444000005722046, -0.4020000100135803, 0.8648999929428101, 0.5618000030517578, -0.3991999924182892, -0.9039999842643738, 0.49950000643730164, 5.341100215911865, -0.4009999930858612, 0.6665999889373779, 5.057600021362305, 0.14669999480247498, 2.7372000217437744, 4.730100154876709, 1.4492000341415405, 1.6080000400543213, 6.8282999992370605, 0.000699999975040555, 0.6514000296592712, 4.905700206756592, -0.20479999482631683, -0.33169999718666077, 5.267600059509277, -1.4946000576019287, 0.8258000016212463, 0.7612000107765198, 5.174099922180176, 3.4558000564575195, 1.3216999769210815, 3.6191999912261963, 4.864299774169922, -0.21969999372959137, 3.3320999145507812, 4.056300163269043, -2.063199996948242, 0.049800001084804535, -1.4622999429702759, -0.14949999749660492, -0.8130000233650208, -2.017699956893921, -0.1501999944448471, 0.9501000046730042, -1.9572999477386475, 7.589600086212158, -0.7577999830245972, -0.4357999861240387, 7.2820000648498535, -0.19930000603199005, 1.6397000551223755, 6.923600196838379, 1.090000033378601, 0.4903999865055084, 0.2500999867916107, 5.794400215148926, 4.200200080871582, 0.22789999842643738, 5.294000148773193, 2.5064001083374023, 1.7682000398635864, 5.584199905395508, 3.3227999210357666, -2.4488000869750977, 0.07940000295639038, -2.4870998859405518, -2.4702999591827393, 0.9178000092506409, -0.9322999715805054, -2.4691998958587646, -0.8489000201225281, -0.984499990940094, 8.648900032043457, -0.4788999855518341, -0.4478999972343445, 7.182799816131592, -0.5480999946594238, -1.430899977684021, 7.536900043487549, -1.8410999774932861, -0.2793000042438507, 2.1909000873565674, -2.202699899673462, 2.8835999965667725 ]

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

-274.8888

16.736

C&P1970

kJ/mol

null

-255.70516

kJ/mol

MOPAC_4292/PM7_reference

Tri-n-heptylborane

4,292

0

1

CCCCCCCB(CCCCCCC)CCCCCCC

3.1.0

CCCCCCCB(CCCCCCC)CCCCCCC

2024.03.5

B(CCCCCCC)(CCCCCCC)CCCCCCC

20240905

[ "PM7" ]

Tri-n-heptylborane H=-108.7 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 ]

[ 6, 6, 6, 6, 6, 6, 5, 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, 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", "B", "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", "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, 20, 1, 1, 2, 1, 1, 23, 1, 1, 24, 1, 2, 26, 1, 2, 25, 1, 2, 3, 1, 3, 4, 1, 3, 27, 1, 3, 28, 1, 4, 30, 1, 4, 29, 1, 4, 5, 1, 5, 6, 1, 5, 31, 1, 5, 32, 1, 6, 34, 1, 6, 33, 1, 6, 7, 1, 7, 14, 1, 7, 8, 1, 8, 35, 1, 8, 36, 1, 8, 9, 1, 9, 38, 1, 9, 37, 1, 9, 10, 1, 10, 39, 1, 10, 40, 1, 10, 11, 1, 11, 42, 1, 11, 41, 1, 11, 12, 1, 12, 43, 1, 12, 44, 1, 12, 13, 1, 13, 46, 1, 13, 45, 1, 13, 21, 1, 14, 15, 1, 14, 47, 1, 14, 48, 1, 15, 50, 1, 15, 49, 1, 15, 16, 1, 16, 17, 1, 16, 51, 1, 16, 52, 1, 17, 54, 1, 17, 53, 1, 17, 18, 1, 18, 19, 1, 18, 55, 1, 18, 56, 1, 19, 58, 1, 19, 57, 1, 19, 22, 1, 20, 60, 1, 20, 61, 1, 20, 59, 1, 21, 63, 1, 21, 64, 1, 21, 62, 1, 22, 65, 1, 22, 66, 1, 22, 67, 1 ]

-454.8008

null

C&P1970

kJ/mol

null

-499.728592

kJ/mol

MOPAC_4293/PM7_reference

Tri-n-hexylborane

4,293

0

1

CCCCCCB(CCCCCC)CCCCCC

3.1.0

CCCCCCB(CCCCCC)CCCCCC

2024.03.5

B(CCCCCC)(CCCCCC)CCCCCC

20240905

[ "PM7" ]

Tri-n-hexylborane H=-94.4 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 ]

[ 6, 6, 6, 6, 6, 6, 5, 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, 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", "B", "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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.0768001079559326, 0, 1.4333000183105469, 3.6105000972747803, -0.0003000000142492354, 1.4296000003814697, 4.156300067901611, 0, 2.8675999641418457, 5.680600166320801, -0.000699999975040555, 2.8577001094818115, 6.371399879455566, -0.0010000000474974513, 4.293600082397461, 5.4741997718811035, 0.0013000000035390258, 5.610300064086914, 6.2434000968933105, 0.0010999999940395355, 6.926000118255615, 5.269800186157227, 0.002300000051036477, 8.116600036621094, 6.03879976272583, 0.00279999990016222, 9.443599700927734, 5.0706000328063965, 0.002300000051036477, 10.634200096130371, 5.834700107574463, 0.0034000000450760126, 11.958399772644043, 7.960400104522705, -0.0026000000070780516, 4.412300109863281, 8.714200019836426, -0.004399999976158142, 3.0876998901367188, 10.232399940490723, -0.006800000090152025, 3.3331000804901123, 10.99429988861084, -0.008500000461935997, 2.0020999908447266, 12.510100364685059, -0.012600000016391277, 2.2416000366210938, 13.271300315856934, -0.014000000432133675, 0.9157000184059143, -0.396699994802475, -0.0010000000474974513, -1.0211000442504883, -0.4002000093460083, 0.8842999935150146, 0.5080999732017517, -0.400299996137619, -0.8830999732017517, 0.510200023651123, 1.9063999652862549, 0.8830000162124634, -0.5491999983787537, 1.906499981880188, -0.8827999830245972, -0.5493999719619751, 1.6979999542236328, -0.8820000290870667, 1.982100009918213, 1.698699951171875, 0.8827000260353088, 1.9815000295639038, 3.988600015640259, 0.882099986076355, 0.8817999958992004, 3.9881999492645264, -0.8834999799728394, 0.8827000260353088, 3.7665998935699463, -0.8830999732017517, 3.4089999198913574, 3.7678000926971436, 0.8844000101089478, 3.4077999591827393, 6.064700126647949, 0.8817999958992004, 2.308000087738037, 6.063899993896484, -0.8842999935150146, 2.3089001178741455, 4.804900169372559, -0.8805999755859375, 5.55210018157959, 4.8078999519348145, 0.8852999806404114, 5.550600051879883, 6.9070000648498535, 0.8844000101089478, 6.992700099945068, 6.905799865722656, -0.8830000162124634, 6.993299961090088, 4.606299877166748, -0.8801000118255615, 8.062999725341797, 4.6072998046875, 0.8852999806404114, 8.06190013885498, 6.702300071716309, 0.8855999708175659, 9.497599601745605, 6.70359992980957, -0.8791999816894531, 9.497599601745605, 4.406899929046631, -0.8810999989509583, 10.581500053405762, 4.4054999351501465, 0.8845000267028809, 10.581000328063965, 5.148499965667725, 0.00139999995008111, 12.812399864196777, 6.473599910736084, 0.8884999752044678, 12.050999641418457, 6.477799892425537, -0.8788999915122986, 12.050299644470215, 8.242799758911133, -0.8851000070571899, 5.020899772644043, 8.24429988861084, 0.8809000253677368, 5.018799781799316, 8.441300392150879, 0.8794999718666077, 2.4800000190734863, 8.438400268554688, -0.8877999782562256, 2.4804999828338623, 10.516599655151367, -0.8896999955177307, 3.9344000816345215, 10.519399642944336, 0.8758999705314636, 3.933300018310547, 10.710000038146973, 0.8748000264167786, 1.4009000062942505, 10.705300331115723, -0.8898000121116638, 1.4002000093460083, 12.795700073242188, -0.896399974822998, 2.842400074005127, 12.800200462341309, 0.8694000244140625, 2.842900037765503, 14.354399681091309, -0.01860000006854534, 1.0800000429153442, 13.032699584960938, 0.8715000152587891, 0.31630000472068787, 13.025400161743164, -0.8956999778747559, 0.31380000710487366 ]

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

-394.9696

null

C&P1970

kJ/mol

null

-435.592056

kJ/mol

MOPAC_4294/PM7_reference

Tri-n-octylborane

4,294

0

1

CCCCCCCCB(CCCCCCCC)CCCCCCCC

3.1.0

CCCCCCCCB(CCCCCCCC)CCCCCCCC

2024.03.5

B(CCCCCCCC)(CCCCCCCC)CCCCCCCC

20240905

[ "PM7" ]

Tri-n-octylborane H=-123.0 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 ]

[ 6, 6, 6, 6, 6, 6, 5, 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, 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", "B", "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", "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, 20, 1, 1, 2, 1, 1, 26, 1, 1, 27, 1, 2, 29, 1, 2, 28, 1, 2, 3, 1, 3, 4, 1, 3, 31, 1, 3, 30, 1, 4, 32, 1, 4, 33, 1, 4, 5, 1, 5, 6, 1, 5, 35, 1, 5, 34, 1, 6, 36, 1, 6, 37, 1, 6, 7, 1, 7, 14, 1, 7, 8, 1, 8, 39, 1, 8, 38, 1, 8, 9, 1, 9, 40, 1, 9, 41, 1, 9, 10, 1, 10, 43, 1, 10, 42, 1, 10, 11, 1, 11, 44, 1, 11, 45, 1, 11, 12, 1, 12, 47, 1, 12, 46, 1, 12, 13, 1, 13, 48, 1, 13, 49, 1, 13, 21, 1, 14, 15, 1, 14, 51, 1, 14, 50, 1, 15, 52, 1, 15, 53, 1, 15, 16, 1, 16, 17, 1, 16, 55, 1, 16, 54, 1, 17, 56, 1, 17, 57, 1, 17, 18, 1, 18, 19, 1, 18, 59, 1, 18, 58, 1, 19, 60, 1, 19, 61, 1, 19, 22, 1, 20, 63, 1, 20, 62, 1, 20, 23, 1, 21, 65, 1, 21, 64, 1, 21, 24, 1, 22, 25, 1, 22, 67, 1, 22, 66, 1, 23, 68, 1, 23, 69, 1, 23, 70, 1, 24, 72, 1, 24, 73, 1, 24, 71, 1, 25, 75, 1, 25, 76, 1, 25, 74, 1 ]

-514.632

null

C&P1970

kJ/mol

null

-563.823288

kJ/mol

MOPAC_4295/PM7_reference

Tri-n-propyl arsenite

4,295

0

1

CCCO[As](OCCC)OCCC

3.1.0

CCCO[As](OCCC)OCCC

2024.03.5

CCCO[As](OCCC)OCCC

20240905

[ "PM7" ]

Tri-n-propyl arsenite H=-173.7 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 ]

[ 33, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 1, 0, 0, 1, 1.7763999700546265, 0, 2.7190001010894775, -0.44429999589920044, 0.03889999911189079, 0.4595000147819519, -0.4544999897480011, -1.6295000314712524, 1.5432000160217285, 2.7829999923706055, -0.8055999875068665, 3.8633999824523926, -0.1257999986410141, -0.6985999941825867, 0.88919997215271, -0.21050000190734863, -2.938499927520752, 2.5441999435424805, 2.493499994277954, -1.1730999946594238, 0.853600025177002, 2.9344000816345215, -1.659000039100647, 1.6138999462127686, 4.024499893188477, 0.09790000319480896, 3.60509991645813, 0.20829999446868896, -1.719099998474121, 4.373000144958496, 0.692300021648407, -0.1517000049352646, 4.706399917602539, -1.4106999635696411, -0.7246999740600586, 1.7978999614715576, -0.8155999779701233, -3.1221001148223877, -0.28119999170303345, -0.6582000255584717, -3.8285999298095703, 1.1130000352859497, 0.8636000156402588, -3.072999954223633, 2.236599922180176, 3.802299976348877, 0.9857000112533569, 2.170799970626831, 5.212200164794922, -0.6790000200271606, 0.60589998960495, 4.2480998039245605, 0.49779999256134033, 4.120500087738037, -2.2304999828338623, -1.1827000379562378, 6.00629997253418, -1.1751999855041504, -1.485700011253357, 4.907299995422363, -1.7415000200271606, 0.3125999867916107, -1.1921000480651855, -0.09120000153779984, -3.556299924850464, 0.06830000132322311, -0.46149998903274536, -5.2993998527526855, -0.5231000185012817, -1.7174999713897705, -3.615600109100342, 1.542199969291687, 5.4629998207092285, -1.541100025177002, 2.2239999771118164, 6.106299877166748, -0.04610000178217888, 3.183300018310547, 5.01639986038208, -1.0494999885559082, 6.611400127410889, -0.3889999985694885, -1.019700050354004, 6.619100093841553, -2.0845000743865967, -1.5083999633789062, 5.821599960327148, -0.8823999762535095, -2.5253000259399414, 0.9458000063896179, -1.0506000518798828, -5.589799880981445, -0.7602999806404114, -0.7749000191688538, -5.945899963378906, 0.27970001101493835, 0.5888000130653381, -5.529699802398682 ]

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

-726.7608

null

C&P1970

kJ/mol

null

-640.992984

kJ/mol

MOPAC_4296/PM7_reference

Tri-n-propylthioborane

4,296

0

1

CCCSB(SCCC)SCCC

3.1.0

CCCSB(SCCC)SCCC

2024.03.5

B(SCCC)(SCCC)SCCC

20240905

[ "PM7" ]

Tri-n-propylthioborane H=-79.5 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 ]

[ 6, 6, 6, 16, 5, 16, 6, 6, 6, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.531499981880188, 0, 0, 2.0441999435424805, 0, 1.4392000436782837, 3.8826000690460205, 0.00570000009611249, 1.405400037765503, 4.5131001472473145, -0.002899999963119626, 3.1034998893737793, 6.298299789428711, 0.006099999882280827, 3.4082999229431152, 7.190999984741211, 0.028300000354647636, 1.802899956703186, 8.692999839782715, 0.03500000014901161, 2.0855000019073486, 9.466400146484375, 0.05420000106096268, 0.7644000053405762, 3.3564000129699707, -0.021700000390410423, 4.497300148010254, 4.298999786376953, -0.02419999986886978, 6.074100017547607, 3.3015999794006348, -0.04360000044107437, 7.23199987411499, 4.05679988861084, -0.04529999941587448, 8.563899993896484, -0.3939000070095062, -0.0010999999940395355, -1.0226999521255493, -0.40299999713897705, 0.885200023651123, 0.5048999786376953, -0.40310001373291016, -0.8837000131607056, 0.5074999928474426, 1.9009000062942505, 0.885200023651123, -0.5562999844551086, 1.9012999534606934, -0.8847000002861023, -0.5568000078201294, 1.6742000579833984, -0.890999972820282, 1.9809000492095947, 1.6676000356674194, 0.8866999745368958, 1.9833999872207642, 6.904799938201904, 0.9210000038146973, 1.2151999473571777, 6.9166998863220215, -0.8557999730110168, 1.1966999769210815, 8.992199897766113, -0.8546000123023987, 2.676300048828125, 8.980600357055664, 0.9154999852180481, 2.6953001022338867, 10.548100471496582, 0.05790000036358833, 0.9409999847412109, 9.228699684143066, 0.9441999793052673, 0.17069999873638153, 9.23799991607666, -0.8242999911308289, 0.15029999613761902, 4.946199893951416, 0.8709999918937683, 6.137700080871582, 4.9654998779296875, -0.906000018119812, 6.124000072479248, 2.6445999145507812, -0.9354000091552734, 7.178299903869629, 2.625499963760376, 0.8345000147819519, 7.191500186920166, 3.3615000247955322, -0.06109999865293503, 9.41100025177002, 4.684800148010254, 0.8463000059127808, 8.672499656677246, 4.707200050354004, -0.9223999977111816, 8.65779972076416 ]

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

-332.628

null

C&P1970

kJ/mol

null

-319.38564

kJ/mol

MOPAC_4297/PM7_reference

Tri-s-butylborane

4,297

0

1

CCC(B(C(CC)C)C(CC)C)C

3.1.0

CCC(C)B(C(C)CC)C(C)CC

2024.03.5

B(C(C)CC)(C(C)CC)C(C)CC

20240905

[ "PM7" ]

Tri-s-butylborane H=-58 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 ]

[ 6, 6, 5, 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, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5286999940872192, 0, 0, 2.0114998817443848, 0, 1.5317000150680542, 2.8034000396728516, -1.2645000219345093, 2.1243999004364014, 4.060500144958496, -1.511199951171875, 1.2803000211715698, 5.049099922180176, -2.4263999462127686, 2.009700059890747, 1.7244999408721924, 1.2756999731063843, 2.463200092315674, 3.050600051879883, 1.795799970626831, 3.0332999229431152, 2.898099899291992, 3.21560001373291, 3.588200092315674, 2.111799955368042, 1.2210999727249146, -0.7211999893188477, 0.751800000667572, 0.840499997138977, 3.5585999488830566, 1.851099967956543, -2.459700107574463, 2.112299919128418, 2.0083000659942627, 1.070099949836731, -2.2421998977661133, -0.3871999979019165, -0.05050000175833702, -1.0260000228881836, -0.41119998693466187, -0.8614000082015991, 0.539900004863739, -0.4165000021457672, 0.9081000089645386, 0.4521999955177307, 1.8924000263214111, -0.9262999892234802, -0.5012999773025513, 3.1059999465942383, -1.0511000156402588, 3.1754000186920166, 4.565000057220459, -0.5533000230789185, 1.0439000129699707, 3.7911999225616455, -1.9581999778747559, 0.30390000343322754, 5.944399833679199, -2.6029999256134033, 1.4045000076293945, 4.60129976272583, -3.401400089263916, 2.23009991645813, 5.372200012207031, -1.9890999794006348, 2.9605000019073486, 1.2509000301361084, 2.078900098800659, 1.8531999588012695, 3.8361001014709473, 1.7979999780654907, 2.251699924468994, 3.421299934387207, 1.1231000423431396, 3.8306000232696533, 3.8447999954223633, 3.584199905395508, 3.9964001178741455, 2.154900074005127, 3.2516000270843506, 4.392000198364258, 2.576900005340576, 3.916599988937378, 2.8104000091552734, 3.175600051879883, 1.3638999462127686, -0.4456000030040741, 1.5918999910354614, 2.145400047302246, -0.4034000039100647, 0.4885999858379364, 1.6898000240325928, 4.202400207519531, 1.176200032234192, 0.06639999896287918, 4.2093000411987305, -0.1858000010251999, 0.451200008392334, 3.144200086593628, 2.332900047302246, -3.3433001041412354, 2.550600051879883, 1.5418000221252441, -2.7356998920440674, 1.097000002861023, 0.9437000155448914, -2.2674999237060547, 2.6970999240875244, 2.4244000911712646, 1.9433000087738037, -2.755199909210205, 0.9660999774932861, 0.9645000100135803, -2.5618999004364014, 2.5527000427246094, 0.1876000016927719, -2.5947000980377197 ]

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

-242.672

null

C&P1970

kJ/mol

null

-317.39824

kJ/mol

MOPAC_4298/PM7_reference

Tri-t-butylmethane

4,298

0

1

CC(C(C(C)(C)C)C(C)(C)C)(C)C

3.1.0

CC(C)(C)C(C(C)(C)C)C(C)(C)C

2024.03.5

CC(C)(C)C(C(C)(C)C)C(C)(C)C

20240905

[ "PM7" ]

Tri-t-butylmethane H=-56.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.5809999704360962, 0, 0, -0.6582000255584717, 0, -1.4372999668121338, -0.6577000021934509, -1.0077999830245972, 1.024999976158142, -0.265500009059906, 1.0104000568389893, 0.41339999437332153, 2.2088000774383545, -1.0733000040054321, -0.9031000137329102, 2.2009999752044678, -0.19830000400543213, 1.4038000106811523, 2.112499952316284, 1.3967000246047974, -0.43290001153945923, -2.052500009536743, 0.6897000074386597, -1.381700038909912, -0.8198999762535095, -1.3976999521255493, -2.055299997329712, 0.1168999969959259, 0.8463000059127808, -2.4751999378204346, -2.192500114440918, -1.1333999633789062, 0.8726000189781189, -0.09969999641180038, -2.437700033187866, 0.9498000144958496, -0.4846000075340271, -0.47530001401901245, 2.4772000312805176, 1.875100016593933, -2.0776000022888184, -0.6274999976158142, 1.9596999883651733, -0.9262999892234802, -1.9589999914169312, 3.301800012588501, -1.0571999549865723, -0.8287000060081482, 1.851699948310852, 0.5662000179290771, 2.103300094604492, 1.9846999645233154, -1.1859999895095825, 1.8205000162124634, 3.2939000129699707, -0.12099999934434891, 1.3590999841690063, 2.303100109100342, 1.4565999507904053, -1.5063999891281128, 1.416599988937378, 2.1944000720977783, -0.16189999878406525, 3.069000005722046, 1.6301000118255615, 0.047600001096725464, -2.8666000366210938, -0.023800000548362732, -1.2378000020980835, -2.10260009765625, 1.434000015258789, -0.583299994468689, -2.282099962234497, 1.2099000215530396, -2.3180999755859375, -1.4774999618530273, -2.0415000915527344, -1.462499976158142, 0.1404999941587448, -1.9115999937057495, -2.1493000984191895, -1.2575000524520874, -1.3331999778747559, -3.057800054550171, 0.2232999950647354, 1.8824000358581543, -2.1421000957489014, 1.108299970626831, 0.439300000667572, -2.691800117492676, -0.4172999858856201, 0.8672999739646912, -3.432800054550171, -2.6837000846862793, -0.16269999742507935, 0.982200026512146, -2.483799934387207, -1.5714999437332153, -0.0860000029206276, -2.6045000553131104, -1.794100046157837, 1.6448999643325806, -0.23999999463558197, -2.8745999336242676, -0.04280000180006027, 0.97079998254776, -2.47979998588562, 1.1758999824523926, -0.603600025177002, -3.091099977493286, 1.670699954032898, 0.4018999934196472, -0.8809000253677368, 2.9695000648498535, -0.42320001125335693, 0.6152999997138977, 2.5032999515533447, -1.3284000158309937, -0.7627999782562256, 3.114000082015991 ]

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

-235.1408

null

NIST

kJ/mol

null

-206.928088

kJ/mol

MOPAC_4299/PM7_reference

Triamino gold(III)

4,299

0

1

N[Au](N)N

3.1.0

N[Au](N)N

2024.03.5

N[Au](N)N

20240905

[ "PULAY", "PM7" ]

Triamino gold(III) H=126.0 HR=PW91D D=3.017 DR=PW91D

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

[ 79, 7, 7, 7, 1, 1, 1, 1, 1, 1 ]

[ "Au", "N", "N", "N", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7510000467300415, 0, 0, 0.12349999696016312, 0, -1.9253000020980835, -0.31790000200271606, 0.0019000000320374966, 1.8813999891281128, 1.9922000169754028, -0.8327999711036682, -0.6230000257492065, -0.4050000011920929, 0.8360999822616577, -2.2072999477386475, 0.12399999797344208, -0.8547000288963318, 2.2309000492095947, 1.9911999702453613, 0.8464000225067139, -0.6039999723434448, -0.45829999446868896, -0.8009999990463257, -2.2063000202178955, 0.24899999797344208, 0.7669000029563904, 2.260200023651123 ]

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

527.184

null

PW91D

kJ/mol

null

3.017

PW91D

D

423.228336

kJ/mol

MOPAC_4300/PM7_reference

Tribromosilane

4,300

0

1

Br[SiH](Br)Br

3.1.0

Br[SiH](Br)Br

2024.03.5

[SiH](Br)(Br)Br

20240905

[ "SYMM", "PM7" ]

Tribromosilane H=-72.5 HR=F&S1979 S=83.3 CP=19.31

[ 1, 2, 3, 4, 5 ]

[ 1, 14, 35, 35, 35 ]

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

[ 0, 0, 0, 1.4709999561309814, 0, 0, 2.154900074005127, 0, 2.0666000843048096, 2.154900074005127, 1.7898000478744507, -1.0333000421524048, 2.154900074005127, -1.7898000478744507, -1.0333000421524048 ]

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

-303.34

null

F&S1979

kJ/mol

null

348.5272

J/mol/K

80.79304

J/mol/K

null

-310.092976

kJ/mol