molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_4001/PM7_reference

Ta6Cl12, dication

4,001

2

3

Cl[Ta]1(Cl)[Ta]([Ta]1(Cl)(Cl)Cl)(Cl)(Cl)(Cl)Cl.Cl[Ta][Ta].Cl[Ta+2]Cl

3.1.0

Cl[Ta]1(Cl)[Ta](Cl)(Cl)(Cl)[Ta]1(Cl)(Cl)(Cl)Cl.Cl[Ta]Cl.Cl[Ta][Ta]

2024.03.5

Cl[Ta]Cl.Cl[Ta][Ta].Cl[Ta]1(Cl)[Ta](Cl)(Cl)(Cl)[Ta]1(Cl)(Cl)(Cl)Cl

20240905

[ "CHARGE=2", "SYMMETRY", "KING", "UHF", "TRIPLET", "RELSCF=1000", "PM7" ]

Ta6Cl12, dication H=-248.2 HR=PW91D

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

[ 73, 73, 73, 73, 73, 73, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 2.058500051498413, 0, 0, 0, 2.058500051498413, 0, 0, 0, -2.058500051498413, -2.058500051498413, 0, 0, 0, -2.058500051498413, 0, 0, 0, 2.058500051498413, 2.5434000492095947, 2.5434000492095947, 0, 2.5434000492095947, 0, -2.5434000492095947, 2.5434000492095947, 0, 2.5434000492095947, 2.5434000492095947, -2.5434000492095947, 0, -2.5434000492095947, 0, -2.5434000492095947, -2.5434000492095947, 2.5434000492095947, 0, -2.5434000492095947, -2.5434000492095947, 0, -2.5434000492095947, 0, 2.5434000492095947, 0, 2.5434000492095947, -2.5434000492095947, 0, 2.5434000492095947, 2.5434000492095947, 0, -2.5434000492095947, -2.5434000492095947, 0, -2.5434000492095947, 2.5434000492095947 ]

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

-1,038.4688

null

PW91D

kJ/mol

null

-1,025.628104

kJ/mol

MOPAC_4002/PM7_reference

TaH3

4,002

0

1

[TaH3]

3.1.0

[Ta]

2024.03.5

[TaH3]

20240905

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

TaH3 H=170.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 73, 1, 1, 1 ]

[ "Ta", "H", "H", "H" ]

[ 0, 0, 0, 1.9336999654769897, 0, 0, -0.9670000076293945, 0, -1.6746000051498413, -0.9667999744415283, -0.00009999999747378752, 1.6747000217437744 ]

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

713.7904

null

PW91D

kJ/mol

null

615.177704

kJ/mol

MOPAC_4003/PM7_reference

Tantalum(I) fluoride

4,003

0

3

F[Ta]

3.1.0

F[Ta]

2024.03.5

F[Ta]

20240905

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

Tantalum(I) fluoride I=5.101 IR=PW91D D=1.405 DR=PW91D H=14.1 HR=PW91D

[ 1, 2 ]

[ 73, 9 ]

[ "Ta", "F" ]

[ 0, 0, 0, 1.7913999557495117, 0, 0 ]

[ 1, 2, 1 ]

58.9944

null

PW91D

kJ/mol

5.101

null

PW91D

eV

null

1.405

PW91D

D

126.875616

kJ/mol

MOPAC_4004/PM7_reference

Tantalum(III) tribromide

4,004

0

1

Br[Ta](Br)Br

3.1.0

Br[Ta](Br)Br

2024.03.5

Br[Ta](Br)Br

20240905

[ "PM7" ]

Tantalum(III) tribromide I=5.040 IR=PW91D H=-73.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 73, 35, 35 ]

[ "Br", "Ta", "Br", "Br" ]

[ 0, 0, 0, 2.5281999111175537, 0, 0, 3.7920000553131104, 0, 2.1898000240325928, 3.7922000885009766, -0.006200000178068876, -2.1895999908447266 ]

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

-308.7792

null

PW91D

kJ/mol

5.04

null

PW91D

eV

null

-376.949112

kJ/mol

MOPAC_4005/PM7_reference

Tantalum(III) trichloride

4,005

0

1

Cl[Ta](Cl)Cl

3.1.0

Cl[Ta](Cl)Cl

2024.03.5

Cl[Ta](Cl)Cl

20240905

[ "PM7" ]

Tantalum(III) trichloride H=-102.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 73, 17, 17 ]

[ "Cl", "Ta", "Cl", "Cl" ]

[ 0, 0, 0, 2.316999912261963, 0, 0, 3.4756999015808105, 0, 2.0064001083374023, 3.4749999046325684, -0.0003000000142492354, -2.0067999362945557 ]

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

-429.2784

null

PW91D

kJ/mol

null

-439.462256

kJ/mol

MOPAC_4006/PM7_reference

Tantalum(III) trifluoride

4,006

0

3

F[Ta](F)F

3.1.0

F[Ta](F)F

2024.03.5

F[Ta](F)F

20240905

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

Tantalum(III) trifluoride H=-228.1 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 73, 9, 9 ]

[ "F", "Ta", "F", "F" ]

[ 0, 0, 0, 1.7660000324249268, 0, 0, 3.0553998947143555, 0, 1.239799976348877, 3.055000066757202, -0.0034000000450760126, -1.2402000427246094 ]

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

-954.3704

null

PW91D

kJ/mol

null

-788.458064

kJ/mol

MOPAC_4007/PM7_reference

Tantalum(III) triiodide

4,007

0

1

I[Ta](I)I

3.1.0

I[Ta](I)I

2024.03.5

I[Ta](I)I

20240905

[ "PM7" ]

Tantalum(III) triiodide H=-25.1 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 73, 53, 53 ]

[ "I", "Ta", "I", "I" ]

[ 0, 0, 0, 2.685800075531006, 0, 0, 4.028600215911865, 0, 2.3259999752044678, 4.0289998054504395, -0.007699999958276749, -2.325700044631958 ]

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

-105.0184

null

PW91D

kJ/mol

null

-201.781768

kJ/mol

MOPAC_4008/PM7_reference

Tantalum(V) (OEt)5

4,008

0

1

CCO[Ta](OCC)(OCC)(OCC)OCC

3.1.0

CCO[Ta](OCC)(OCC)(OCC)OCC

2024.03.5

CCO[Ta](OCC)(OCC)(OCC)OCC

20240905

[ "XYZ", "PM7" ]

Tantalum(V) (OEt)5 HR=NIST H=-373.1

[ 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 ]

[ 73, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.0032999999821186066, -0.04129999876022339, 0.11349999904632568, 1.8349000215530396, 0.3402999937534332, 0.14309999346733093, -0.435699999332428, 1.7681000232696533, -0.3564999997615814, 0.3855000138282776, -1.8516000509262085, 0.5056999921798706, -0.9736999869346619, 0.09880000352859497, 1.7289999723434448, -0.8317999839782715, -0.6553999781608582, -1.458899974822998, 3.079200029373169, 0.8213000297546387, -0.3077000081539154, -0.8935999870300293, 3.0845000743865967, -0.4113999903202057, 0.33379998803138733, -3.198499917984009, 0.8945000171661377, -1.5527000427246094, 0.5142999887466431, 2.9346001148223877, -1.653499960899353, -0.4244000017642975, -2.5859999656677246, 3.772900104522705, -0.03530000150203705, -0.18539999425411224, 2.998699903488159, 1.094499945640564, -1.3756999969482422, 3.4814999103546143, 2.0202999114990234, 0.5576000213623047, -1.7728999853134155, 3.1772000789642334, 0.2535000145435333, -0.07129999995231628, 3.723299980163574, -0.03370000049471855, -1.2513999938964844, 3.4300999641418457, -1.8660999536514282, 1.4474999904632568, -3.4556000232696533, 1.9184999465942383, -0.6669999957084656, -3.401599884033203, 1.318600058555603, 0.4781999886035919, -3.7897000312805176, -0.031099999323487282, -2.9358999729156494, 1.1188000440597534, 2.6656999588012695, -1.617900013923645, -0.4043000042438507, 3.553299903869629, -0.8719000220298767, 1.2450000047683716, 3.410799980163574, -2.927999973297119, -1.2604000568389893, -2.4312000274658203, -1.0354000329971313, -0.7577000260353088, -3.4447999000549316, -1.8766000270843506, 0.6549999713897705, -2.679500102996826, 2.7472000122070312, 2.8285000324249268, 0.444599986076355, 3.4756999015808105, 1.7402000427246094, 1.618399977684021, 4.471199989318848, 2.3951001167297363, 0.2888000011444092, -0.41280001401901245, 3.1745998859405518, -2.5248000621795654, -2.1106998920440674, 2.838099956512451, -2.1974000930786133, -1.4837000370025635, 4.4903998374938965, -1.979599952697754, 1.3111000061035156, -2.803999900817871, 2.7904999256134033, 2.4214000701904297, -3.196000099182129, 1.4864000082015991, 1.4625999927520752, -4.496300220489502, 2.245300054550171, -3.5622000694274902, 0.40049999952316284, 2.122999906539917, -2.8438000679016113, 2.001199960708618, 2.020400047302246, -3.4374001026153564, 1.4043999910354614, 3.5927000045776367, -2.6691999435424805, -2.3097000122070312, -2.2381999492645264, -3.505000114440918, -0.9165999889373779, -1.5638999938964844, -3.5557000637054443, -1.2029000520706177, -3.3227999210357666 ]

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

-1,561.0504

null

NIST

kJ/mol

null

-1,523.950872

kJ/mol

MOPAC_4009/PM7_reference

Tantalum(V) (OPr)5

4,009

0

1

CCCO[Ta](OCCC)(OCCC)(OCCC)OCCC

3.1.0

CCCO[Ta](OCCC)(OCCC)(OCCC)OCCC

2024.03.5

CCCO[Ta](OCCC)(OCCC)(OCCC)OCCC

20240905

[ "PULAY", "PM7" ]

Tantalum(V) (OPr)5 HR=NIST H=-394.3 I=5.388 IR=PW91D

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

[ 73, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.886299967765808, 0, 0, -0.007499999832361937, 0, -1.9210000038146973, 0.023000000044703484, -0.12890000641345978, 1.8846999406814575, -0.909600019454956, 1.645400047302246, 0.053700000047683716, -1.0347000360488892, -1.5751999616622925, -0.01489999983459711, 3.1379001140594482, 0.03060000017285347, -0.6488999724388123, 0.03290000185370445, 0.04340000078082085, -3.3117001056671143, 0.32690000534057617, -0.45239999890327454, 3.216599941253662, -1.6978000402450562, 2.8004000186920166, 0.11140000075101852, -1.4962999820709229, -2.711899995803833, -0.7195000052452087, 2.993299961090088, 0.11389999836683273, -1.7414000034332275, 3.641200065612793, 0.9398999810218811, -0.26510000228881836, 3.895699977874756, -1.2553000450134277, -0.26750001311302185, 0.45190000534057617, 1.0260000228881836, -3.6006999015808105, 0.7080000042915344, -0.7666000127792358, -3.647900104522705, -1.3956999778747559, -0.14560000598430634, -3.8633999824523926, -0.935699999332428, -1.045300006866455, 3.8701999187469482, 1.1674000024795532, -1.169800043106079, 3.2230000495910645, 0.6370000243186951, 0.49559998512268066, 3.696899890899658, -2.824700117111206, 2.711400032043457, -0.9333999752998352, -2.0941998958587646, 2.865600109100342, 1.1431000232696533, -1.0132999420166016, 3.647200107574463, -0.09049999713897705, -3.020699977874756, -2.575200080871582, -0.8858000040054321, -1.2192000150680542, -3.5696001052856445, -0.07479999959468842, -0.984499990940094, -2.7939000129699707, -1.6956000328063965, 5.309299945831299, -1.2340999841690063, -0.8422999978065491, 3.911400079727173, -1.351699948310852, 0.8343999981880188, 3.327399969100952, -2.1312999725341797, -0.632099986076355, -2.046299934387207, 0.646399974822998, -3.448699951171875, -1.398300051689148, -0.12439999729394913, -5.388700008392334, -1.8080999851226807, -1.094499945640564, -3.473299980163574, -0.6516000032424927, -1.4688999652862549, 5.308499813079834, -1.282099962234497, -1.902500033378601, 3.260999917984009, -1.7525999546051025, -0.30250000953674316, 3.821000099182129, -2.3768999576568604, 2.535799980163574, -1.9300999641418457, -3.6735999584198, 3.9793999195098877, -0.9208999872207642, -3.437700033187866, 1.8140000104904175, -0.7275000214576721, -3.485599994659424, -2.4356000423431396, 0.10769999772310257, -3.2400999069213867, -1.6454999446868896, -1.4457999467849731, -3.591399908065796, -3.7962000370025635, -1.601699948310852, 5.890900135040283, -0.39430001378059387, -0.4456000030040741, 5.296899795532227, -1.1449999809265137, -1.9342999458312988, 5.850100040435791, -2.153899908065796, -0.5936999917030334, -1.0124000310897827, 0.8252999782562256, -5.775899887084961, -0.7781000137329102, -0.9277999997138977, -5.80109977722168, -2.411799907684326, -0.25380000472068787, -5.783899784088135, -0.3122999966144562, -0.6226000189781189, 5.916100025177002, 0.12389999628067017, -2.24180006980896, 5.3520002365112305, -1.5498000383377075, -1.8769999742507935, 5.784599781036377, -4.1230998039245605, 4.151100158691406, 0.06369999796152115, -3.077199935913086, 4.863399982452393, -1.1727999448776245, -4.4899001121521, 3.914799928665161, -1.648900032043457, -3.3907999992370605, -4.718699932098389, -1.0455000400543213, -3.160900115966797, -3.911600112915039, -2.6029999256134033, -4.677599906921387, -3.7128000259399414, -1.719099998474121 ]

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

-1,649.7512

null

NIST

kJ/mol

5.388

null

PW91D

eV

null

-1,634.588384

kJ/mol

MOPAC_4010/PM7_reference

Tantalum(V) hexafluoride, anion

4,010

-1

1

[F-][Ta](F)(F)(F)(F)F

3.1.0

F[Ta](F)(F)(F)(F)F

2024.03.5

F[Ta](F)(F)(F)(F)F

20240905

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

Tantalum(V) hexafluoride, anion H=-558.9 HR=PW91D

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

[ 9, 73, 9, 9, 9, 9, 9 ]

[ "F", "Ta", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8079999685287476, 0, 0, 1.8079999685287476, 0, 1.8079999685287476, 3.6159000396728516, 0, 0, 1.8079999685287476, 0, -1.8079999685287476, 1.8079999685287476, -1.8079999685287476, 0, 1.8079999685287476, 1.8079999685287476, 0 ]

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

-2,338.4376

null

PW91D

kJ/mol

null

-2,377.637496

kJ/mol

MOPAC_4011/PM7_reference

Tantalum(V) oxide tribromide

4,011

0

1

[O][Ta](Br)(Br)Br

3.1.0

[O-][Ta](Br)(Br)Br

2024.03.5

[O][Ta](Br)(Br)Br

20240905

[ "SHIFT=80", "PM7" ]

Tantalum(V) oxide tribromide D=1.372 DR=PW91D H=-193.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 73, 35, 35, 35 ]

[ "O", "Ta", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.6684000492095947, 0, 0, 1.9354000091552734, 0, 2.5650999546051025, 1.9363000392913818, -2.223099946975708, -1.2797000408172607, 1.9352999925613403, 2.2188000679016113, -1.2871999740600586 ]

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

-808.3488

null

PW91D

kJ/mol

null

1.372

PW91D

D

-825.741688

kJ/mol

MOPAC_4012/PM7_reference

Tantalum(V) oxide trichloride

4,012

0

1

[O][Ta](Cl)(Cl)Cl

3.1.0

[O-][Ta](Cl)(Cl)Cl

2024.03.5

[O][Ta](Cl)(Cl)Cl

20240905

[ "PM7" ]

Tantalum(V) oxide trichloride D=1.109 DR=PW91D H=-219.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 73, 17, 17, 17 ]

[ "O", "Ta", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.6641000509262085, 0, 0, 1.9883999824523926, 0, 2.3369998931884766, 1.988800048828125, -2.0248000621795654, -1.1669000387191772, 1.9878000020980835, 2.023200035095215, -1.1700999736785889 ]

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

-917.5512

null

PW91D

kJ/mol

null

1.109

PW91D

D

-903.672872

kJ/mol

MOPAC_4013/PM7_reference

Tantalum(V) oxide trifluoride

4,013

0

1

[O][Ta](F)(F)F

3.1.0

[O-][Ta](F)(F)F

2024.03.5

[O][Ta](F)(F)F

20240905

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

Tantalum(V) oxide trifluoride D=1.246 DR=PW91D H=-340.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 73, 9, 9, 9 ]

[ "O", "Ta", "F", "F", "F" ]

[ 0, 0, 0, 1.6562999486923218, 0, 0, 1.902899980545044, 0, 1.7980999946594238, 1.9027999639511108, -1.5568000078201294, -0.8996999859809875, 1.902500033378601, 1.5566999912261963, -0.8998000025749207 ]

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

-1,424.652

null

PW91D

kJ/mol

null

1.246

PW91D

D

-1,467.169808

kJ/mol

MOPAC_4014/PM7_reference

Tantalum(V) oxide triiodide

4,014

0

1

[O][Ta](I)(I)I

3.1.0

[O-][Ta](I)(I)I

2024.03.5

[O][Ta](I)(I)I

20240905

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

Tantalum(V) oxide triiodide D=1.524 DR=PW91D H=-145.1 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 73, 53, 53, 53 ]

[ "O", "Ta", "I", "I", "I" ]

[ 0, 0, 0, 1.6749999523162842, 0, 0, 1.9944000244140625, 0, 2.742000102996826, 1.9948999881744385, -2.3763999938964844, -1.3680000305175781, 1.993899941444397, 2.3708999156951904, -1.3774000406265259 ]

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

-607.0984

null

PW91D

kJ/mol

null

1.524

PW91D

D

-608.10256

kJ/mol

MOPAC_4015/PM7_reference

Tantalum(V) pentachloride

4,015

0

1

Cl[Ta](Cl)(Cl)(Cl)Cl

3.1.0

Cl[Ta](Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Ta](Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Tantalum(V) pentachloride I=8.001 IR=PW91D H=-182.8 HR=NIST

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

[ 73, 17, 17, 17, 17, 17 ]

[ "Ta", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2994000911712646, 0, 0, 0.00039999998989515007, 0, -2.3215999603271484, 0.0006000000284984708, 0.002300000051036477, 2.3213999271392822, -1.1516000032424927, 1.9901000261306763, -0.0010999999940395355, -1.1497000455856323, -1.9912999868392944, 0.0003000000142492354 ]

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

-764.8352

null

NIST

kJ/mol

8.001

null

PW91D

eV

null

-809.95964

kJ/mol

MOPAC_4016/PM7_reference

Tantalum(V) tetrabromide, cation

4,016

1

Br[Ta]([Br+])(Br)Br

3.1.0

Br[Ta](Br)(Br)Br

2024.03.5

Br[Ta](Br)(Br)Br

20240905

[ "CHARGE=1", "PM7" ]

Tantalum(V) tetrabromide, cation H=26.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 73, 35, 35, 35 ]

[ "Br", "Ta", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.4593000411987305, 0, 0, 3.27839994430542, 0, 2.3190999031066895, 3.276700019836426, 2.012399911880493, -1.152899980545044, 3.2792999744415283, -2.002500057220459, -1.1692999601364136 ]

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

111.7128

null

PW91D

kJ/mol

null

121.645616

kJ/mol

MOPAC_4017/PM7_reference

Tantalum(V) tetrachloride, cation

4,017

1

Cl[Ta]([Cl+])(Cl)Cl

3.1.0

Cl[Ta](Cl)(Cl)Cl

2024.03.5

Cl[Ta](Cl)(Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

Tantalum(V) tetrachloride, cation H=-0.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 17, 73, 17, 17, 17 ]

[ "Cl", "Ta", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2416000366210938, 0, 0, 2.9893999099731445, 0, 2.1131999492645264, 2.987499952316284, 1.8293999433517456, -1.0587999820709229, 2.9893999099731445, -1.8317999839782715, -1.0536999702453613 ]

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

-2.9288

null

PW91D

kJ/mol

null

80.542

kJ/mol

MOPAC_4018/PM7_reference

Tantalum(V) tetrafluoride, cation

4,018

1

F[Ta]([F+])(F)F

3.1.0

F[Ta](F)(F)F

2024.03.5

F[Ta](F)(F)F

20240905

[ "CHARGE=1", "PM7" ]

Tantalum(V) tetrafluoride, cation H=-147.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 9, 73, 9, 9, 9 ]

[ "F", "Ta", "F", "F", "F" ]

[ 0, 0, 0, 1.732699990272522, 0, 0, 2.311000108718872, 0, 1.6332999467849731, 2.308000087738037, 1.4153000116348267, -0.8173999786376953, 2.3108999729156494, -1.4143999814987183, -0.8169000148773193 ]

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

-617.5584

null

PW91D

kJ/mol

null

-633.821608

kJ/mol

MOPAC_4019/PM7_reference

Tantalum(V) tetraiodide, cation

4,019

1

I[Ta]([I+])(I)I

3.1.0

I[Ta](I)(I)I

2024.03.5

I[Ta](I)(I)I

20240905

[ "CHARGE=1", "PM7" ]

Tantalum(V) tetraiodide, cation H=82.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 73, 53, 53, 53 ]

[ "I", "Ta", "I", "I", "I" ]

[ 0, 0, 0, 2.6315999031066895, 0, 0, 3.509700059890747, 0, 2.4809000492095947, 3.5072999000549316, 2.1459999084472656, -1.246000051498413, 3.509399890899658, -2.15339994430542, -1.2319999933242798 ]

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

344.7616

null

PW91D

kJ/mol

null

394.630696

kJ/mol

MOPAC_4020/PM7_reference

Tantalum, anion

4,020

-1

5

[Ta-]

3.1.0

[Ta]

2024.03.5

[Ta]

20240905

[ "MS=2", "OPEN(6,6)", "MECI", "CHARGE=-1", "PM7" ]

Tantalum, anion H=179.5 HR=NIST

[ 1 ]

[ 73 ]

[ "Ta" ]

[ 0, 0, 0 ]

[]

751.028

null

NIST

kJ/mol

null

758.32908

kJ/mol

MOPAC_4021/PM7_reference

Tantalum, atom

4,021

0

4

[Ta]

3.1.0

[Ta]

2024.03.5

[Ta]

20240905

[ "MS=1.5", "OPEN(5,6)", "MECI", "PM7" ]

Tantalum, atom H=186.9 HR=CRC

[ 1 ]

[ 73 ]

[ "Ta" ]

[ 0, 0, 0 ]

[]

781.9896

null

CRC

kJ/mol

null

768.123824

kJ/mol

MOPAC_4022/PM7_reference

Tantalum, cation

4,022

1

[Ta+]

3.1.0

[Ta]

2024.03.5

[Ta]

20240905

[ "OPEN(4,6)", "MECI", "CHARGE=1", "PM7" ]

Tantalum, cation H=350.8 HR=NIST

[ 1 ]

[ 73 ]

[ "Ta" ]

[ 0, 0, 0 ]

[]

1,467.7472

null

NIST

kJ/mol

null

1,480.106736

kJ/mol

MOPAC_4023/PM7_reference

Tartronic acid

4,023

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Tartronic acid H=-227.5 HR=NIST

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

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

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

[ -0.028200000524520874, 0.07329999655485153, -0.006899999920278788, 1.4914000034332275, 0.09489999711513519, 0.026599999517202377, 2.0099000930786133, 1.527899980545044, -0.008799999952316284, -0.517300009727478, 0.43639999628067017, 1.1996999979019165, -0.7307999730110168, -0.22769999504089355, -0.9297000169754028, 2.004699945449829, -0.621999979019165, -1.052899956703186, 2.6721999645233154, 2.0952000617980957, 0.8104000091552734, 1.6227999925613403, 2.1098999977111816, -1.1682000160217285, 1.895799994468689, -0.44190001487731934, 0.9286999702453613, -1.5083999633789062, 0.4302999973297119, 1.250499963760376, 1.5911999940872192, -0.32280001044273376, -1.9081000089645386, 1.9641000032424927, 3.0329999923706055, -1.2914999723434448 ]

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

-951.86

null

NIST

kJ/mol

null

-920.802168

kJ/mol

MOPAC_4024/PM7_reference

Tc(CO)5Br

4,024

0

1

[O][C][Tc]([C][O])([C][O])([C][O])([C][O])Br

3.1.0

[O-][C-2][Tc](Br)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])([C][O])Br

20240905

[ "PM7" ]

Tc(CO)5Br I=6.014 IR=PW91D D=3.270 DR=PW91D H=-189.3 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 35, 8, 8, 8, 8, 8 ]

[ "Tc", "C", "C", "C", "C", "C", "Br", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0058999061584473, 0, 0, -0.027899999171495438, 0, -2.0060999393463135, 0.029999999329447746, -0.5321000218391418, 1.937000036239624, -0.005900000222027302, 1.9557000398635864, 0.26100000739097595, -2.0053000450134277, -0.024399999529123306, 0.05829999968409538, 0.004100000020116568, -2.5006000995635986, -0.3400000035762787, 0.04520000144839287, -0.8737000226974487, 3.0244998931884766, -0.010499999858438969, 3.090399980545044, 0.4153999984264374, -0.04190000146627426, -0.042399998754262924, -3.1452999114990234, 3.1463000774383545, 0.025100000202655792, 0.010200000368058681, -3.1452999114990234, -0.032499998807907104, 0.08540000021457672 ]

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

-792.0312

null

PW91D

kJ/mol

6.014

null

PW91D

eV

null

3.27

PW91D

D

-729.547344

kJ/mol

MOPAC_4025/PM7_reference

Tc(CO)5Cl

4,025

0

1

[O][C][Tc]([C][O])([C][O])([C][O])([C][O])Cl

3.1.0

[O-][C-2][Tc](Cl)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])([C][O])Cl

20240905

[ "PM7" ]

Tc(CO)5Cl I=6.194 IR=PW91D D=3.499 DR=PW91D H=-196.6 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 17, 8, 8, 8, 8, 8 ]

[ "Tc", "C", "C", "C", "C", "C", "Cl", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0065999031066895, 0, 0, -0.006099999882280827, 0, -2.0106000900268555, 0.006099999882280827, -0.718500018119812, 1.8802000284194946, 0.001500000013038516, 1.9363000392913818, 0.3601999878883362, -2.0069000720977783, -0.0027000000700354576, 0.010999999940395355, -0.00570000009611249, -2.286400079727173, -0.41780000925064087, 0.00930000003427267, -1.1766999959945679, 2.9235000610351562, 0.00019999999494757503, 3.0638999938964844, 0.5663999915122986, -0.009200000204145908, -0.06459999829530716, -3.1487998962402344, 3.146899938583374, 0.03310000151395798, 0.006800000090152025, -3.147700071334839, 0.007499999832361937, 0.0052999998442828655 ]

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

-822.5744

null

PW91D

kJ/mol

6.194

null

PW91D

eV

null

3.499

PW91D

D

-735.237584

kJ/mol

MOPAC_4026/PM7_reference

Tc(CO)5F

4,026

0

1

[O][C][Tc]([C][O])([C][O])([C][O])([C][O])F

3.1.0

[O-][C-2][Tc](F)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])([C][O])F

20240905

[ "PM7" ]

Tc(CO)5F I=6.26 IR=PW91D D=2.796 DR=PW91D H=-224.0 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 9, 8, 8, 8, 8, 8 ]

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

[ 0, 0, 0, 2.0039000511169434, 0, 0, 0.02239999920129776, 0, -2.004199981689453, 0.024299999698996544, -0.4575999975204468, 1.9515999555587769, -0.20280000567436218, 1.9287999868392944, 0.22040000557899475, -1.9571000337600708, -0.4296000003814697, -0.049400001764297485, 0.1988999992609024, -1.8580000400543213, -0.21220000088214874, 0.0364999994635582, -0.718500018119812, 3.0625998973846436, -0.31630000472068787, 3.0645999908447266, 0.3515999913215637, 0.0340999998152256, -0.004399999976158142, -3.1456000804901123, 3.1454999446868896, 0.007199999876320362, 0.002199999988079071, -3.0713999271392822, -0.6757000088691711, -0.08009999990463257 ]

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

-937.216

null

PW91D

kJ/mol

6.26

null

PW91D

eV

null

2.796

PW91D

D

-837.323

kJ/mol

MOPAC_4027/PM7_reference

Tc(CO)5I

4,027

0

1

[O][C][Tc]([C][O])([C][O])([C][O])([C][O])I

3.1.0

[O-][C-2][Tc](I)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])([C][O])I

20240905

[ "PM7" ]

Tc(CO)5I I=5.80 IR=PW91D H=-178.3 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 53, 8, 8, 8, 8, 8 ]

[ "Tc", "C", "C", "C", "C", "C", "I", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0116000175476074, 0, 0, 0.010200000368058681, 0, -2.011399984359741, 0.010700000450015068, -0.27880001068115234, 1.9919999837875366, -0.1428000032901764, 1.9674999713897705, 0.13750000298023224, -1.9905999898910522, -0.28780001401901245, -0.019099999219179153, 0.19830000400543213, -2.7327001094818115, -0.19179999828338623, 0.017400000244379044, -0.4431999921798706, 3.119999885559082, -0.2273000031709671, 3.106100082397461, 0.2159000039100647, 0.01679999940097332, -0.008200000040233135, -3.15120005607605, 3.1514999866485596, -0.007400000002235174, -0.0005000000237487257, -3.1173999309539795, -0.4593000113964081, -0.030500000342726707 ]

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

-746.0072

null

PW91D

kJ/mol

5.8

null

PW91D

eV

null

-677.623904

kJ/mol

MOPAC_4028/PM7_reference

Tc(Cp)(C6H6)

4,028

0

1

C1=C[CH]C([CH]1)[Tc]1C2C=CC1C=C2

3.1.0

C1=C[CH-]C([Tc]2C3C=CC2C=C3)[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Tc]2C3C=CC2C=C3

20240905

[ "PM7" ]

Tc(Cp)(C6H6) I=4.029 IR=PW91D D=0.26 DR=PW91D H=68.7 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 ]

[ 43, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1 ]

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

[ 0, 0, 0, 2.3933000564575195, 0, 0, 1.101699948310852, 0, -2.1273999214172363, 1.9970999956130981, 1.2955000400543213, 0.2402999997138977, 0.7056000232696533, 1.295199990272522, -1.8874000310897827, 0.883899986743927, 1.860200047492981, -0.539900004863739, -2.295599937438965, -0.219200000166893, 0.058400001376867294, -1.919700026512146, 0.5277000069618225, 1.2207000255584717, -1.684000015258789, -1.5181000232696533, 0.14800000190734863, -1.0710999965667725, -0.2930000126361847, 2.0295000076293945, -0.9236000180244446, -1.563099980354309, 1.3732000589370728, 3.1796000003814697, -0.4848000109195709, 0.5666000247001648, 0.9629999995231628, -0.4860000014305115, -3.0859999656677246, 2.4474000930786133, 1.9112000465393066, 1.0099999904632568, 0.23070000112056732, 1.9108999967575073, -2.6421000957489014, 0.5546000003814697, 2.8664000034332275, -0.3400999903678894, -2.990600109100342, 0.09709999710321426, -0.6959999799728394, -2.2664999961853027, 1.5130000114440918, 1.4728000164031982, -1.8569999933242798, -2.344599962234497, -0.5146999955177307, -0.6891000270843506, -0.03959999978542328, 3.000200033187866, -0.4309999942779541, -2.4282000064849854, 1.774999976158142, 1.6921000480651855, -0.78329998254776, -1.0299999713897705, 1.9814000129699707, -1.806399941444397, -1.2056000232696533 ]

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

287.4408

null

PW91D

kJ/mol

4.029

null

PW91D

eV

null

0.26

PW91D

D

295.561944

kJ/mol

MOPAC_4029/PM7_reference

Tc(Cp)(CO)3

4,029

0

1

[O][C][Tc]1([C][O])([C][O])C2C=CC1[CH]2

3.1.0

[O-][C-2][Tc]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Tc]2([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Tc(Cp)(CO)3 I=5.914 IR=PW91D D=3.887 DR=PW91D H=-85.1 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 8, 8, 8 ]

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

[ 0, 0, 0, 2.2774999141693115, 0, 0, 1.8157999515533447, 0, 1.3629000186920166, 1.0852999687194824, -1.2283999919891357, 1.5779000520706177, 1.0841000080108643, -1.9681999683380127, 0.3513999879360199, 1.8186999559402466, -1.204200029373169, -0.6337000131607056, 2.9156999588012695, 0.7394999861717224, -0.4449000060558319, 2.0618999004364014, 0.7232999801635742, 2.1126999855041504, 0.6879000067710876, -1.5614999532699585, 2.5167999267578125, 0.6887999773025513, -2.954400062561035, 0.2079000025987625, 2.063800096511841, -1.531000018119812, -1.6236000061035156, -1.2695000171661377, -0.8349000215530396, -1.2626999616622925, 0.018400000408291817, 1.7493000030517578, -0.9186000227928162, -1.3854000568389893, 0.5217000246047974, 1.307800054550171, -2.0037999153137207, -1.3221999406814575, -1.9948999881744385, 0.029500000178813934, 2.7644999027252197, -1.4494999647140503, -2.191800117492676, 0.8202000260353088, 2.0648000240325928 ]

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

-356.0584

null

PW91D

kJ/mol

5.914

null

PW91D

eV

null

3.887

PW91D

D

-212.936312

kJ/mol

MOPAC_4030/PM7_reference

Tc(II)(H2O)6 6Ag

4,030

2

O.O.O.O.O.O.[Tc+2]

3.1.0

O.O.O.O.O.O.[Tc]

2024.03.5

O.O.O.O.O.O.[Tc]

20240905

[ "MECI", "ALLVECS", "CHARGE=2", "OPEN(5,6)", "SYM", "PULAY", "PM7" ]

Tc(II)(H2O)6 6Ag ROOT=1,6,AG H=0 HR=GS

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

[ 43, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tc", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.67330002784729, 0, 0, 0, 0, -2.67330002784729, 0, -2.67330002784729, 0, 0, 0, 2.67330002784729, 0, 2.67330002784729, 0, -2.67330002784729, 0, 0, 3.2627999782562256, 0, -0.7684999704360962, 3.2627999782562256, 0, 0.7684999704360962, -3.2627999782562256, 0, -0.7684999704360962, -3.2627999782562256, 0, 0.7684999704360962, 0.7684999704360962, -3.2627999782562256, 0, -0.7684999704360962, -3.2627999782562256, 0, -0.7684999704360962, 3.2627999782562256, 0, 0.7684999704360962, 3.2627999782562256, 0, 0, -0.7684999704360962, -3.2627999782562256, 0, 0.7684999704360962, -3.2627999782562256, 0, 0.7684999704360962, 3.2627999782562256, 0, -0.7684999704360962, 3.2627999782562256 ]

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

0

null

GS

kJ/mol

null

246.927128

kJ/mol

MOPAC_4031/PM7_reference

Tc(II)(H2O)6

4,031

2

6

O.O.O.O.O.O.[Tc+2]

3.1.0

O.O.O.O.O.O.[Tc]

2024.03.5

O.O.O.O.O.O.[Tc]

20240905

[ "CHARGE=2", "UHF", "SEXTET", "PM7" ]

Tc(II)(H2O)6 H=104.2 HR=PW91D

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

[ 43, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tc", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.988100051879883, 0, 0, 1.7281999588012695, 0, -1.2422000169754028, 1.701300024986267, -1.7582000494003296, -3.1222000122070312, -1.648900032043457, 0.0406000018119812, 1.1797000169754028, -2.498199939727783, 1.6789000034332275, 2.887399911880493, -5.001399993896484, 1.5406999588012695, 2.710400104522705, 4.503499984741211, 0.8205000162124634, -0.05820000171661377, 4.631899833679199, -0.7182999849319458, -0.09030000120401382, -5.41540002822876, 2.331199884414673, 2.3094000816345215, -5.499599933624268, 1.3802000284194946, 3.5364999771118164, 2.3831000328063965, -2.4423000812530518, -3.1963000297546387, 1.5853999853134155, -1.4076000452041626, -4.020299911499023, -3.598299980163574, 1.6460000276565552, 2.8292999267578125, -2.289400100708008, 1.2059999704360962, 3.735599994659424, 1.7933000326156616, -0.6944000124931335, -2.0190000534057617, 2.675600051879883, -0.011800000444054604, -0.8051000237464905, -2.1305999755859375, 0.9879000186920166, 2.10509991645813, -2.421600103378296, -0.4699000120162964, 0.9082000255584717 ]

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

435.9728

null

PW91D

kJ/mol

null

123.687408

kJ/mol

MOPAC_4032/PM7_reference

Tc(II)(NH3)6

4,032

2

[NH3][Tc+2][NH3].N.N.N.N

3.1.0

N.N.N.N.[NH3+][Tc][NH3+]

2024.03.5

N.N.N.N.[NH3][Tc][NH3]

20240905

[ "UHF", "CHARGE=2", "PULAY", "PM7" ]

Tc(II)(NH3)6 H=301.6 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 ]

[ 43, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Tc", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 4.232100009918213, 0, 0, -1.6419999599456787, 0, -1.2489999532699585, -4.274799823760986, -0.415800005197525, -0.11749999970197678, 1.6145999431610107, 0.06469999998807907, 1.2546000480651855, -1.5571999549865723, -2.058799982070923, -3.2581000328063965, -1.1660000085830688, -2.9560999870300293, -3.029099941253662, -1.1692999601364136, -1.763200044631958, -4.139100074768066, 2.5917999744415283, 0.03150000050663948, 0.7822999954223633, 1.6921000480651855, -0.6848999857902527, 1.9664000272750854, -4.905700206756592, 0.16429999470710754, -0.6534000039100647, -4.610300064086914, -1.3659000396728516, -0.18780000507831573, -2.6052000522613525, -0.20319999754428864, -0.7827000021934509, -1.575600028038025, -0.7476000189781189, -1.9918999671936035, 4.472400188446045, 0.8694000244140625, -0.4503999948501587, 4.32450008392334, -0.7350000143051147, -0.6832000017166138, 1.8768999576568604, 2.4093000888824463, 2.823899984359741, 1.5259000062942505, 2.2978999614715576, 3.7636001110076904, 1.520300030708313, 3.278599977493286, 2.461899995803833, 4.925000190734863, -0.16820000112056732, 0.7167999744415283, -1.8300000429153442, 0.8716999888420105, -1.779099941253662, -4.354300022125244, -0.13840000331401825, 0.8474000096321106, 1.6689000129699707, 0.9807999730110168, 1.8272000551223755, -2.5485000610351562, -2.1914000511169434, -3.403599977493286, 2.8824000358581543, 2.494800090789795, 2.8833999633789062 ]

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

1,261.8944

null

PW91D

kJ/mol

null

1,707.883696

kJ/mol

MOPAC_4033/PM7_reference

Te(II)I4(2-) (DAMFIG)

4,033

-2

1

I[Te-2]I.[I].[I]

3.1.0

I.I.I[Te]I

2024.03.5

[Te](I)I.[I].[I]

20240905

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

Te(II)I4(2-) (DAMFIG) H=-75.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 52, 53, 53, 53, 53 ]

[ "Te", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.97379994392395, 0, 0, -2.97379994392395, 0, 0, 0, 0, -2.97379994392395, 0, 0, 2.97379994392395 ]

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

-316.3104

null

PW91D

kJ/mol

null

-358.761264

kJ/mol

MOPAC_4034/PM7_reference

Te(II)N2 (CESSAU)

4,034

0

1

N1=CC=N[Te]1

3.1.0

c1cn[te]n1

2024.03.5

C1=N[Te]N=C1

20240905

[ "PM7" ]

Te(II)N2 (CESSAU) H=65.3 HR=PW91D

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

[ 52, 7, 7, 1, 6, 1, 6 ]

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

[ 0, 0, 0, 1.9282000064849854, 0, 0, 0.1906999945640564, 0, -1.9186999797821045, 3.509700059890747, 0.0013000000035390258, -1.3770999908447266, 1.461300015449524, 0.0008999999845400453, -2.303299903869629, 1.7160999774932861, 0.0013000000035390258, -3.3564000129699707, 2.436800003051758, 0, -1.2259999513626099 ]

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

273.2152

null

PW91D

kJ/mol

null

290.147848

kJ/mol

MOPAC_4035/PM7_reference

Te(II)S2 (RACNEP)

4,035

0

1

CS[Te]SC

3.1.0

CS[Te]SC

2024.03.5

CS[Te]SC

20240905

[ "PM7" ]

Te(II)S2 (RACNEP) H=-18.4 HR=PW91D

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

[ 52, 16, 16, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3935999870300293, 0, 0, -0.38920000195503235, 0, -2.361799955368042, -0.47130000591278076, 1.7648999691009521, -2.7964000701904297, -0.6904000043869019, 1.8323999643325806, -3.871999979019165, 0.47519999742507935, 2.2846999168395996, -2.619499921798706, -1.267300009727478, 2.2934999465942383, -2.261899948120117, 2.836199998855591, 1.7649999856948853, -0.0010000000474974513, 3.9296998977661133, 1.833799958229065, 0.09210000187158585, 2.3986001014709473, 2.310800075531006, 0.8413000106811523, 2.5499000549316406, 2.266200065612793, -0.9305999875068665 ]

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

-76.9856

null

PW91D

kJ/mol

null

-55.450552

kJ/mol

MOPAC_4036/PM7_reference

Te(II)S2I2 (FOBBAZ)

4,036

0

1

NC(=[NH2])S[Te]SC(=[NH2])N.[I].[I]

3.1.0

I.I.NC(=[NH2+])S[Te]SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Te]SC(=[NH2])N.[I].[I]

20240905

[ "PM7" ]

Te(II)S2I2 (FOBBAZ) H=-1.7 HR=PW91D

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

[ 52, 53, 53, 16, 7, 7, 1, 1, 1, 1, 16, 6, 7, 7, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.703399896621704, 0, 0, -0.39730000495910645, 0, -2.672499895095825, -0.4578000009059906, 2.3025999069213867, 0.5813000202178955, -1.9551000595092773, 4.576600074768066, 0.7975999712944031, 0.2939999997615814, 4.806700229644775, 1.3585000038146973, -2.726099967956543, 4.006899833679199, 0.4869999885559082, -2.149899959564209, 5.547800064086914, 0.9138000011444092, 1.2172000408172607, 4.415299892425537, 1.4601999521255493, 0.20749999582767487, 5.78000020980835, 1.5598000288009644, -0.4641000032424927, -2.29830002784729, 0.5947999954223633, -0.7712000012397766, -3.979099988937378, 1.0461000204086304, 0.2442999929189682, -4.7967000007629395, 1.4305000305175781, -2.0304999351501465, -4.490900039672852, 1.0288000106811523, 1.1861000061035156, -4.438399791717529, 1.450600028038025, 0.133200004696846, -5.749899864196777, 1.7030999660491943, -2.797600030899048, -3.9047000408172607, 0.7408000230789185, -2.2646000385284424, -5.429500102996826, 1.2724000215530396, -0.7268999814987183, 4.011499881744385, 0.942799985408783 ]

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

-7.1128

null

PW91D

kJ/mol

null

-77.245008

kJ/mol

MOPAC_4037/PM7_reference

Te(II)S4 (TEMXAN10)

4,037

0

1

COC(=S)S[Te]SC(=S)OC

3.1.0

COC(=S)S[Te]SC(=S)OC

2024.03.5

COC(=S)S[Te]SC(=S)OC

20240905

[ "PM7" ]

Te(II)S4 (TEMXAN10) H=-60.7 HR=PW91D

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

[ 52, 16, 16, 6, 1, 1, 1, 1, 1, 1, 8, 8, 16, 16, 6, 6, 6 ]

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

[ 0, 0, 0, 2.400099992752075, 0, 0, 1.6176999807357788, 0, -2.934000015258789, 4.6774001121521, 0.010700000450015068, -3.160099983215332, -0.3781000077724457, 6.135499954223633, 1.9122999906539917, 0.8246999979019165, 5.07889986038208, 2.7592999935150146, -0.944599986076355, 4.873000144958496, 3.0755999088287354, 4.407100200653076, -0.8845000267028809, -3.7304000854492188, 4.413000106811523, 0.9248999953269958, -3.7032999992370605, 5.7459001541137695, 0.003000000026077032, -2.9005000591278076, -0.29510000348091125, 4.310999870300293, 1.169600009918213, 4.06879997253418, -0.005400000140070915, -1.8632999658584595, -0.3375999927520752, 2.3457999229431152, -0.3792000114917755, 0.22259999811649323, 2.1064999103546143, 2.595099925994873, -0.11760000139474869, 3.00570011138916, 1.2919000387191772, -0.18369999527931213, 5.138700008392334, 2.333699941635132, 2.749000072479248, -0.0008999999845400453, -1.7756999731063843 ]

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

-253.9688

null

PW91D

kJ/mol

null

-141.98404

kJ/mol

MOPAC_4038/PM7_reference

Te(IV)Br6(2-) (CIXRIK)

4,038

-2

1

Br[Te-2]Br.[Br].[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br.Br[Te]Br

2024.03.5

[Br].[Br].[Br].[Br].Br[Te]Br

20240905

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

Te(IV)Br6(2-) (CIXRIK) H=-157.9 HR=PW91D

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

[ 52, 35, 35, 35, 35, 35, 35 ]

[ "Te", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.6923000812530518, 0, 0, 0.0044999998062849045, 0, -2.691200017929077, 0.00139999995008111, -2.692199945449829, -0.0031999999191612005, -2.6926000118255615, -0.001500000013038516, -0.008299999870359898, -0.004100000020116568, -0.0005000000237487257, 2.6937999725341797, -0.00019999999494757503, 2.692699909210205, -0.0024999999441206455 ]

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

-660.6536

null

PW91D

kJ/mol

null

-670.98808

kJ/mol

MOPAC_4039/PM7_reference

Te(IV)C2Br2 (BIBBOE)

4,039

0

1

C1CCC[Te]1.[Cl].[Cl]

3.1.0

C1CC[Te]C1.[Cl-].[Cl-]

2024.03.5

C1CC[Te]C1.[Cl].[Cl]

20240905

[ "PM7" ]

Te(IV)C2Br2 (BIBBOE) H=-60.5 HR=PW91D

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

[ 52, 17, 17, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1 ]

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

[ 0, 0, 0, 2.4879000186920166, 0, 0, -2.4491000175476074, 0, -0.430400013923645, 0.11869999766349792, -1.49399995803833, -1.5509999990463257, 1.1024999618530273, -1.9875999689102173, -1.5153000354766846, -0.6427000164985657, -2.2708001136779785, -1.4005000591278076, -0.09059999883174896, -0.730400025844574, -2.8550000190734863, 0.30730000138282776, -1.3203999996185303, -3.7053000926971436, -1.1758999824523926, -0.6169000267982483, -3.069499969482422, 0.5871999859809875, 0.6492000222206116, -2.8138999938964844, 0.34549999237060547, 1.2138999700546265, -3.737499952316284, 1.6928999423980713, 0.5309000015258789, -2.831899881362915, 0.1535000056028366, 1.4496999979019165, -1.590000033378601, -0.8213000297546387, 1.9388999938964844, -1.7407000064849854, 0.8795999884605408, 2.2323999404907227, -1.3320000171661377 ]

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

-253.132

null

PW91D

kJ/mol

null

-199.434544

kJ/mol

MOPAC_4040/PM7_reference

Te(IV)C2Br2 (COQNOL)

4,040

0

1

C[Te]C.[Br].[Br]

3.1.0

Br.Br.C[Te]C

2024.03.5

C[Te]C.[Br].[Br]

20240905

[ "PM7" ]

Te(IV)C2Br2 (COQNOL) H=-41.3 HR=PW91D

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

[ 52, 6, 6, 35, 35, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.126499891281128, 0, 0, -0.4027000069618225, 0, -2.0880000591278076, 0.09529999643564224, -2.615600109100342, -0.2076999992132187, 0.1882999986410141, 2.615000009536743, -0.13279999792575836, 2.515899896621704, 0.5598999857902527, 0.8544999957084656, 2.5151000022888184, 0.46720001101493835, -0.9078999757766724, 2.5346999168395996, -1.0132999420166016, 0.05420000106096268, -0.5501000285148621, 1.0118999481201172, -2.475800037384033, 0.4246000051498413, -0.45019999146461487, -2.6419999599456787, -1.3033000230789185, -0.5781999826431274, -2.311500072479248 ]

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

-172.7992

null

PW91D

kJ/mol

null

-114.135336

kJ/mol

MOPAC_4041/PM7_reference

Te(IV)C2Cl2 (DMTECL02)

4,041

0

1

C[Te]C.[Cl].[Cl]

3.1.0

C[Te]C.[Cl-].[Cl-]

2024.03.5

C[Te]C.[Cl].[Cl]

20240905

[ "PM7" ]

Te(IV)C2Cl2 (DMTECL02) H=-58.8 HR=PW91D

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

[ 52, 6, 6, 17, 17, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1393001079559326, 0, 0, -0.30630001425743103, 0, -2.1171998977661133, 0.21449999511241913, -2.4583001136779785, -0.21459999680519104, 0.15629999339580536, 2.463099956512451, -0.21690000593662262, 2.528899908065796, -0.6446999907493591, 0.7915999889373779, 2.5276999473571777, -0.3817000091075897, -0.9467999935150146, 2.535599946975708, 1.01010000705719, 0.1451999992132187, -0.819100022315979, -0.9110000133514404, -2.43969988822937, 0.6460999846458435, 0.04910000041127205, -2.648200035095215, -0.8998000025749207, 0.8650000095367432, -2.427500009536743 ]

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

-246.0192

null

PW91D

kJ/mol

null

-191.22972

kJ/mol

MOPAC_4042/PM7_reference

Te(IV)C2F2 (VEJWUC)

4,042

0

1

F[C](F)F.F[C](F)F.F[Te]F

3.1.0

F[C-](F)F.F[C-](F)F.F[Te]F

2024.03.5

[C](F)(F)F.[C](F)(F)F.F[Te]F

20240905

[ "PM7" ]

Te(IV)C2F2 (VEJWUC) H=-410.8 HR=PW91D

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

[ 52, 9, 9, 6, 9, 6, 9, 9, 9, 9, 9 ]

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

[ 0, 0, 0, 1.863800048828125, 0, 0, -1.5408999919891357, 0, -1.0479999780654907, 0.37880000472068787, -1.7797000408172607, -1.2417999505996704, -0.7038999795913696, -2.5339999198913574, -1.2634999752044678, 0.41920000314712524, 1.6897000074386597, -1.3509000539779663, -0.6603000164031982, 2.4351000785827637, -1.4874999523162842, 0.8098999857902527, 1.2756999731063843, -2.5362000465393066, 1.3630000352859497, 2.4484000205993652, -0.8264999985694885, 1.351099967956543, -2.495500087738037, -0.7106999754905701, 0.7053999900817871, -1.4567999839782715, -2.47379994392395 ]

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

-1,718.7872

null

PW91D

kJ/mol

null

-1,730.996112

kJ/mol

MOPAC_4043/PM7_reference

Te(IV)C2I2 (DIDMTE)

4,043

0

1

C[Te]C.[I].[I]

3.1.0

C[Te]C.I.I

2024.03.5

C[Te]C.[I].[I]

20240905

[ "PM7" ]

Te(IV)C2I2 (DIDMTE) H=-12.9 HR=PW91D

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

[ 52, 6, 6, 53, 53, 1, 1, 1, 1, 1, 1 ]

[ "Te", "C", "C", "I", "I", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.13319993019104, 0, 0, -0.33559998869895935, 0, -2.1064999103546143, 0.09149999916553497, -2.8756000995635986, -0.10509999841451645, -0.0215000007301569, 2.8787999153137207, 0.024299999698996544, 2.5225000381469727, -0.5415999889373779, -0.8648999929428101, 2.5434000492095947, 1.0126999616622925, -0.027499999850988388, 2.517699956893921, -0.4884999990463257, 0.8999999761581421, -1.2929999828338623, -0.47290000319480896, -2.3434998989105225, -0.35690000653266907, 1.0123000144958496, -2.5183000564575195, 0.44929999113082886, -0.5540000200271606, -2.626300096511841 ]

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

-53.9736

null

PW91D

kJ/mol

null

-13.531056

kJ/mol

MOPAC_4044/PM7_reference

Te(IV)C3(+) (HUHBIV)

4,044

1

C[Te+]C.[CH3]

3.1.0

C[Te]C.[CH3-]

2024.03.5

[CH3].C[Te]C

20240905

[ "CHARGE=1", "PM7" ]

Te(IV)C3(+) (HUHBIV) H=142.1 HR=PW91D

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

[ 52, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.114300012588501, 0, 0, -0.33559998869895935, 0, -2.0875000953674316, 2.5092999935150146, 0.3287000060081482, 0.9689000248908997, 2.5167999267578125, 0.6664999723434448, -0.7692000269889832, -1.398800015449524, 0.14079999923706055, -2.3173999786376953, -0.032600000500679016, -0.9538000226020813, -2.536600112915039, 0.22380000352859497, 0.79830002784729, -2.5850000381469727, -0.3345000147819519, 2.050299882888794, 0.3930000066757202, -1.3776999711990356, 2.3255999088287354, 0.195700004696846, 0.3034999966621399, 2.6881000995635986, -0.22689999639987946, -0.13079999387264252, 2.290600061416626, 1.4437999725341797, 2.510499954223633, -1.00600004196167, -0.18569999933242798 ]

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

594.5464

null

PW91D

kJ/mol

null

589.019336

kJ/mol

MOPAC_4045/PM7_reference

Te(IV)C4 (POBWOS)

4,045

0

1

C[Te]C.[CH3].[CH3]

3.1.0

C[Te]C.[CH3-].[CH3-]

2024.03.5

[CH3].[CH3].C[Te]C

20240905

[ "PM7" ]

Te(IV)C4 (POBWOS) H=21.9 HR=PW91D

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

[ 52, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.170099973678589, 0, 0, 0.33160001039505005, 0, -2.143199920654297, -1.5088000297546387, -1.4500999450683594, -0.5745000243186951, 2.539400100708008, 0.11490000039339066, 1.0073000192642212, 1.0875999927520752, 0.7243000268936157, -2.403899908065796, -0.5863000154495239, 0.23600000143051147, -2.6584999561309814, 0.666100025177002, -0.9800999760627747, -2.453200101852417, -2.1566998958587646, -1.658400058746338, 0.2624000012874603, 0.33550000190734863, -1.4731999635696411, 1.555999994277954, 2.5404999256134033, 0.8091999888420105, -0.6097000241279602, -2.0959999561309814, -1.0683000087738037, -1.3949999809265137, 1.0297000408172607, -1.089400053024292, 2.287100076675415, -0.597000002861023, -1.7182999849319458, 2.0399999618530273, 0.7487000226974487, -2.370300054550171, 1.1172000169754028, 2.5302999019622803, -0.9363999962806702, -0.40139999985694885, -1.028499960899353, -2.3668999671936035, -0.8847000002861023 ]

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

91.6296

null

PW91D

kJ/mol

null

43.082648

kJ/mol

MOPAC_4046/PM7_reference

Te(IV)CI4(-) (IJOJAS)

4,046

-1

1

I[Te-]c1ccccc1.[I].[I].[I]

3.1.0

I.I.I.I[Te]c1ccccc1

2024.03.5

C1=CC=C(C=C1)[Te]I.[I].[I].[I]

20240905

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

Te(IV)CI4(-) (IJOJAS) H=-46.4 HR=PW91D

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

[ 52, 53, 53, 53, 53, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1 ]

[ "Te", "I", "I", "I", "I", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H" ]

[ 0, 0, 0, 2.9154999256134033, 0, 0, 0.042500000447034836, 0, -2.91510009765625, -2.9130001068115234, 0.0020000000949949026, 0.00039999998989515007, -0.0421999990940094, -0.05660000070929527, 2.913100004196167, 0.002400000113993883, 2.146199941635132, 0.019300000742077827, 0.8427000045776367, 2.8185999393463135, 0.8966000080108643, 1.5115000009536743, 2.3053998947143555, 1.593400001525879, 0.8438000082969666, 4.213399887084961, 0.9039999842643738, 1.5, 4.747200012207031, 1.5880000591278076, 0.008500000461935997, 4.91949987411499, 0.04050000011920929, 0.011500000022351742, 6.007299900054932, 0.04820000007748604, -0.8306999802589417, 4.230500221252441, -0.8331000208854675, -1.4850000143051147, 4.777699947357178, -1.5082000494003296, -0.8355000019073486, 2.835900068283081, -0.8467000126838684, -1.5091999769210815, 2.336699962615967, -1.5490000247955322 ]

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

-194.1376

null

PW91D

kJ/mol

null

-202.606016

kJ/mol

MOPAC_4047/PM7_reference

Te(IV)Cl6(2-) (BEXSEC)

4,047

-2

1

Cl[Te-2]Cl.[Cl].[Cl].[Cl].[Cl]

3.1.0

Cl[Te]Cl.[Cl-].[Cl-].[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].[Cl].[Cl].Cl[Te]Cl

20240905

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

Te(IV)Cl6(2-) (BEXSEC) H=-204.1 HR=PW91D

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

[ 52, 17, 17, 17, 17, 17, 17 ]

[ "Te", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.5566999912261963, 0, 0, -0.0015999999595806003, 0, -2.5566999912261963, -2.5564000606536865, 0.00279999990016222, 0.0012000000569969416, 0.0017999999690800905, 2.556299924850464, 0.00009999999747378752, 0.00039999998989515007, 0, 2.5564000606536865, -0.0017999999690800905, -2.55679988861084, -0.00009999999747378752 ]

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

-853.9544

null

PW91D

kJ/mol

null

-834.490432

kJ/mol

MOPAC_4048/PM7_reference

Te(IV)F5(-) (JIJJOB)

4,048

-1

1

F[Te-]F.[F].[F].[F]

3.1.0

F[Te]F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[Te]F

20240905

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

Te(IV)F5(-) (JIJJOB) H=-367.3 HR=PW91D

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

[ 52, 9, 9, 9, 9, 9 ]

[ "Te", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.895900011062622, 0, 0, 0.000699999975040555, 0, -1.9082000255584717, -0.9557999968528748, 1.6367000341415405, -0.0066999997943639755, 0.010700000450015068, 0.029999999329447746, 1.9072999954223633, -0.9472000002861023, -1.6434999704360962, 0.014600000344216824 ]

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

-1,536.7832

null

PW91D

kJ/mol

null

-1,718.531976

kJ/mol

MOPAC_4049/PM7_reference

Te(IV)I6(2-) (CEMFEF10)

4,049

-2

1

I[Te-2]I.[I].[I].[I].[I]

3.1.0

I.I.I.I.I[Te]I

2024.03.5

[Te](I)I.[I].[I].[I].[I]

20240905

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

Te(IV)I6(2-) (CEMFEF10) H=-87.0 HR=PW91D

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

[ 52, 53, 53, 53, 53, 53, 53 ]

[ "Te", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.9388999938964844, 0, 0, 0.004000000189989805, 0, -2.940500020980835, -0.0010000000474974513, 0.009399999864399433, 2.9367001056671143, -2.937999963760376, -0.006399999838322401, 0.0038999998942017555, -0.004600000102072954, 2.9403998851776123, -0.006099999882280827, -0.00139999995008111, -2.936800003051758, -0.0044999998062849045 ]

[ 1, 7, 1, 1, 4, 1 ]

-364.008

null

PW91D

kJ/mol

null

-453.71296

kJ/mol

MOPAC_4050/PM7_reference

Te(IV)I6(2-) (IZOWAV)

4,050

-2

1

I[Te]I.I[Te-2]I.[I].[I].[I].[I].[I].[I]

3.1.0

I.I.I.I.I.I.I[Te]I.I[Te]I

2024.03.5

[Te](I)I.[Te](I)I.[I].[I].[I].[I].[I].[I]

20240905

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

Te(IV)I6(2-) (IZOWAV) H=-111.9 HR=PW91D

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

[ 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]

[ "Te", "Te", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 4.544600009918213, 0, 0, 2.2834999561309814, 2.25, 0, -0.453900009393692, -0.186599999666214, 2.9230000972747803, -1.9027999639511108, 2.0295000076293945, -0.032499998807907104, -1.8883999586105347, -2.0234999656677246, -0.2782999873161316, 0.11169999837875366, 0.14890000224113464, -2.877000093460083, 4.997300148010254, 0.12999999523162842, -2.916800022125244, 6.453400135040283, -2.026400089263916, 0.0851999968290329, 6.446599960327148, 2.0179998874664307, 0.2644999921321869, 4.381999969482422, -0.11819999665021896, 2.8817999362945557, 2.2809998989105225, -2.2423999309539795, -0.1151999980211258 ]

[ 1, 6, 1, 1, 5, 1, 2, 9, 1, 2, 10, 1 ]

-468.1896

null

PW91D

kJ/mol

null

-528.62748

kJ/mol

MOPAC_4051/PM7_reference

Te(IV)O2Cl3(-) (PORSOE)

4,051

-1

1

O1CCO[Te-]1.[Cl].[Cl].[Cl]

3.1.0

C1CO[Te]O1.[Cl-].[Cl-].[Cl-]

2024.03.5

C1CO[Te]O1.[Cl].[Cl].[Cl]

20240905

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

Te(IV)O2Cl3(-) (PORSOE) H=-208.1 HR=PW91D

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

[ 52, 8, 8, 17, 17, 6, 6, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 1.9010000228881836, 0, 0, 0.27140000462532043, 0, -1.9078999757766724, -0.31619998812675476, 2.5000998973846436, -0.3391000032424927, 0.04830000177025795, -0.014499999582767487, 2.6456000804901123, 1.575600028038025, -0.023900000378489494, -2.4114999771118164, 2.5785000324249268, -0.006300000008195639, -1.2391999959945679, 1.6419999599456787, -0.9438999891281128, -3.019399881362915, 1.6576000452041626, 0.8671000003814697, -3.0590999126434326, 3.2023000717163086, 0.9052000045776367, -1.2173000574111938, 3.213099956512451, -0.909600019454956, -1.2008999586105347, -0.31220000982284546, -2.4990999698638916, -0.34630000591278076 ]

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

-870.6904

null

PW91D

kJ/mol

null

-828.779272

kJ/mol

MOPAC_4052/PM7_reference

Te(IV)S4Br2 (BAWFIO)

4,052

0

1

CCN(C(=S)S[S](C(=S)N(CC)CC)[Te]Br)CC.[Br]

3.1.0

Br.CCN(CC)C(=S)S[S+]([Te]Br)C(=S)N(CC)CC

2024.03.5

CCN(CC)C(=S)S[S](C(=S)N(CC)CC)[Te]Br.[Br]

20240905

[ "PM7" ]

Te(IV)S4Br2 (BAWFIO) H=-43.6 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 ]

[ 52, 35, 35, 16, 16, 6, 7, 6, 6, 6, 6, 16, 16, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.579400062561035, 0, 0, 0.3379000127315521, 0, -2.56469988822937, 0.07900000363588333, 2.441999912261963, 0.2874000072479248, 0.3571000099182129, 0.6068000197410583, 2.5344998836517334, 0.7181000113487244, 2.2200000286102295, 1.9537999629974365, 1.2937999963760376, 3.16510009765625, 2.6445999145507812, 1.6086000204086304, 4.493599891662598, 2.065999984741211, 1.7092000246047974, 2.9979000091552734, 4.057400226593018, 0.45879998803138733, 5.469900131225586, 2.301300048828125, 3.1268999576568604, 2.434999942779541, 4.131899833679199, -0.8367000222206116, 2.996500015258789, -1.478600025177002, -2.443000078201294, 0.5875999927520752, -0.6726999878883362, -2.2678000926971436, 2.0237998962402344, -1.6878999471664429, -3.19569993019104, 2.339099884033203, -2.5771000385284424, -3.046799898147583, 3.493799924850464, -3.495800018310547, -4.387199878692627, 1.496000051498413, -2.829900026321411, -2.17330002784729, 3.150599956512451, -4.7006001472473145, -4.080900192260742, 0.36410000920295715, -3.8087000846862793, 1.8270000219345093, 4.3968000411987305, 0.9728000164031982, 2.5515999794006348, 4.86959981918335, 2.5269999504089355, 1.6480000019073486, 3.9860000610351562, 4.570000171661377, 0.9934999942779541, 2.334700107574463, 4.599299907684326, -0.47940000891685486, 5.112800121307373, 1.8492000102996826, 0.26260000467300415, 5.6356000900268555, 3.3661999702453613, 0.6772000193595886, 6.4440999031066895, 1.8443000316619873, 3.8585000038146973, 3.080899953842163, 3.6319000720977783, 3.2007999420166016, 1.444000005722046, 3.6572000980377197, 3.4449000358581543, 2.3115999698638916, 5.175099849700928, -4.060500144958496, 3.813699960708618, -3.83270001411438, -2.6263999938964844, 4.369100093841553, -2.9410998821258545, -5.201900005340576, 2.1435000896453857, -3.2316999435424805, -4.783699989318848, 1.0881999731063843, -1.8687000274658203, -2.6303000450134277, 2.388000011444092, -5.341100215911865, -1.9907000064849854, 4.041999816894531, -5.315100193023682, -1.1845999956130981, 2.7648000717163086, -4.406499862670898, -4.944399833679199, -0.3052999973297119, -3.9124999046325684, -3.8245999813079834, 0.7373999953269958, -4.80709981918335, -3.236999988555908, -0.2583000063896179, -3.4751999378204346 ]

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

-182.4224

null

PW91D

kJ/mol

null

-184.129472

kJ/mol

MOPAC_4053/PM7_reference

Te(SH)2

4,053

0

1

S[Te]S

3.1.0

S[Te]S

2024.03.5

S[Te]S

20240905

[ "SYMMETRY", "PM7" ]

Te(SH)2 H=10.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 52, 16, 16, 1, 1 ]

[ "Te", "S", "S", "H", "H" ]

[ 0, 0, 0, 2.4172000885009766, 0, 0, -0.2296999990940094, 0, -2.4061999320983887, 2.6149001121520996, 0, 1.3273999691009521, -1.5700000524520874, 0, -2.4772000312805176 ]

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

43.0952

null

PW91D

kJ/mol

null

-5.81576

kJ/mol

MOPAC_4054/PM7_reference

Te(VI)C2F4 (BIJVUM)

4,054

0

1

[C]1=CC=CC=C1.[C]1=CC=CC=C1.F[Te]F.[F].[F]

3.1.0

F[Te]F.[F-].[F-].[c-]1ccccc1.[c-]1ccccc1

2024.03.5

C1=CC=[C]C=C1.C1=CC=[C]C=C1.[F].[F].F[Te]F

20240905

[ "PM7" ]

Te(VI)C2F4 (BIJVUM) H=-163.4 HR=PW91D

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

[ 52, 9, 9, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 9, 9, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1 ]

[ "Te", "F", "F", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "F", "F", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H" ]

[ 0, 0, 0, 1.8381999731063843, 0, 0, 0.04580000042915344, 0, -1.837499976158142, -0.0007999999797903001, 2.0806000232696533, 0.0008999999845400453, 0.8712000250816345, 2.7553000450134277, -0.8493000268936157, 1.5625, 2.236299991607666, -1.5225000381469727, 0.8636999726295471, 4.148399829864502, -0.8422999978065491, 1.5388000011444092, 4.695400238037109, -1.500499963760376, -0.0024999999441206455, 4.842199802398682, 0.002099999925121665, -0.003599999938160181, 5.933800220489502, 0.002899999963119626, -0.8680999875068665, 4.146599769592285, 0.8460000157356262, -1.5434000492095947, 4.6930999755859375, 1.5044000148773193, -0.8738999962806702, 2.7535998821258545, 0.8517000079154968, -1.5643999576568604, 2.233299970626831, 1.5247000455856323, -1.8381999731063843, 0.00009999999747378752, -0.0066999997943639755, -0.044599998742341995, 0.00009999999747378752, 1.8378000259399414, -0.0010999999940395355, -2.0806000232696533, 0.0019000000320374966, -0.8733999729156494, -2.7528998851776123, 0.8536999821662903, -1.5636999607086182, -2.232300043106079, 1.5267000198364258, -0.8676000237464905, -4.146200180053711, 0.8486999869346619, -1.5429999828338623, -4.691299915313721, 1.5082999467849731, -0.002899999963119626, -4.842599868774414, 0.004699999932199717, -0.0031999999191612005, -5.934100151062012, 0.005499999970197678, 0.8629000186920166, -4.14900016784668, -0.8410000205039978, 1.5369000434875488, -4.697199821472168, -1.4993000030517578, 0.8705999851226807, -2.75600004196167, -0.8482000231742859, 1.5609999895095825, -2.2372000217437744, -1.5226000547409058 ]

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

-683.6656

null

PW91D

kJ/mol

null

-701.054304

kJ/mol

MOPAC_4055/PM7_reference

Te(VI)F5O(-) (GEKZIF)

4,055

-1

1

F[Te-]F.[O]F.[F].[F]

3.1.0

F[Te]F.[F-].[F-].[O-]F

2024.03.5

[O]F.[F].[F].F[Te]F

20240905

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

Te(VI)F5O(-) (GEKZIF) H=-366.4 HR=PW91D

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

[ 52, 8, 9, 9, 9, 9, 9 ]

[ "Te", "O", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.0327999591827393, 0, 0, 0.18860000371932983, 0, -1.8768999576568604, -1.9170000553131104, 0.179299995303154, -0.16619999706745148, 0.08160000294446945, -1.5867999792099, 1.0644999742507935, 0.14730000495910645, 1.7115999460220337, 0.7760000228881836, 2.4570000171661377, 1.0289000272750854, -0.8578000068664551 ]

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

-1,533.0176

null

PW91D

kJ/mol

null

-1,409.346928

kJ/mol

MOPAC_4056/PM7_reference

Te(VI)F6O(-) (KUPBAY) WARNING

4,056

-1

1

F[Te-]F.C[O].[F].[F].[F].[F]

3.1.0

C[O-].F[Te]F.[F-].[F-].[F-].[F-]

2024.03.5

C[O].[F].[F].[F].[F].F[Te]F

20240905

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

Te(VI)F6O(-) (KUPBAY) WARNING H=-421.4 HR=PW91D

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

[ 52, 8, 9, 9, 9, 9, 9, 9, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8867000341415405, 0, 0, -1.8243999481201172, 0, -0.02590000070631504, 0.07000000029802322, -0.22339999675750732, 1.8116999864578247, 0.17489999532699585, 1.6785999536514282, 0.696399986743927, -0.3610999882221222, 1.145900011062622, -1.3766000270843506, 0.4950000047683716, -0.8640000224113464, -1.5434999465942383, -0.33090001344680786, -1.7700999975204468, 0.28380000591278076, 2.8505001068115234, 0.19189999997615814, 1.0097999572753906, 3.7978999614715576, 0.1738000065088272, 0.44699999690055847, 2.8187999725341797, -0.6309000253677368, 1.7359000444412231, 2.7246999740600586, 1.158400058746338, 1.5140000581741333 ]

[ 1, 3, 1, 1, 8, 1, 2, 9, 1, 9, 10, 1, 9, 12, 1, 9, 11, 1 ]

-1,763.1376

null

PW91D

kJ/mol

null

-1,687.670792

kJ/mol

MOPAC_4057/PM7_reference

Te(VI)F7(-) (ROLSOA)

4,057

-1

1

F[Te-]F.[F].[F].[F].[F].[F]

3.1.0

F[Te]F.[F-].[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].[F].F[Te]F

20240905

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

Te(VI)F7(-) (ROLSOA) H=-440.4 HR=PW91D

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

[ 52, 9, 9, 9, 9, 9, 9, 9 ]

[ "Te", "F", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8367999792099, 0, 0, -1.725100040435791, 0, -0.6341999769210815, 0.24500000476837158, 0.7439000010490417, -1.663599967956543, 0.3458999991416931, 1.7525999546051025, 0.4383000135421753, 0.017100000753998756, -1.5435999631881714, -0.9962000250816345, -1.0513999462127686, 0.3504999876022339, 1.4778000116348267, 0.40299999713897705, -1.2970000505447388, 1.2453999519348145 ]

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

-1,842.6336

null

PW91D

kJ/mol

null

-1,822.713576

kJ/mol

MOPAC_4058/PM7_reference

Te(VI)O6 (BINFAF01)

4,058

0

1

O[Te]O.[OH].[OH].[OH].[OH]

3.1.0

O[Te]O.[OH-].[OH-].[OH-].[OH-]

2024.03.5

[OH].[OH].[OH].[OH].O[Te]O

20240905

[ "PM7" ]

Te(VI)O6 (BINFAF01) H=-216.1 HR=PW91D

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

[ 52, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "Te", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8841999769210815, 0, 0, 0.20260000228881836, 0, -1.871899962425232, -0.3176000118255615, -1.8553999662399292, -0.18799999356269836, -1.87090003490448, 0.20430000126361847, -0.04399999976158142, 0.0966000035405159, -0.3650999963283539, 1.8416999578475952, 0.012900000438094139, 1.8609999418258667, 0.22300000488758087, 2.3159000873565674, 0.36820000410079956, 0.8027999997138977, 1.05649995803833, 0.3610000014305115, -2.206899881362915, -0.004600000102072954, -2.2799999713897705, -1.0125999450683594, -2.387700080871582, -0.5753999948501587, -0.3440999984741211, -0.12470000237226486, -1.2908999919891357, 2.100100040435791, -0.8780999779701233, 2.276099920272827, 0.34929999709129333 ]

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

-904.1624

null

PW91D

kJ/mol

null

-733.01588

kJ/mol

MOPAC_4059/PM7_reference

TeBr6(=)

4,059

-2

1

Br[Te-2]Br.[Br].[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br.Br[Te]Br

2024.03.5

[Br].[Br].[Br].[Br].Br[Te]Br

20240905

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

TeBr6(=) H=-158.5 HR=PW91D

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

[ 52, 35, 35, 35, 35, 35, 35 ]

[ "Te", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.692500114440918, 0, 0, -0.00009999999747378752, 0, -2.6923999786376953, -2.6923999786376953, 0, -0.00009999999747378752, -0.00009999999747378752, -0.00019999999494757503, 2.692500114440918, 0, -2.692500114440918, -0.0017999999690800905, -0.00009999999747378752, 2.6923999786376953, 0.002300000051036477 ]

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

-663.164

null

PW91D

kJ/mol

null

-670.98808

kJ/mol

MOPAC_4060/PM7_reference

Technetium hexacarbonyl, cation

4,060

1

[O][C][Tc+]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Tc]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=1", "PM7" ]

Technetium hexacarbonyl, cation I=12.193 IR=PW91D H=-35.5 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Tc", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0167999267578125, 0, 0, 0, 0, -2.016700029373169, -0.0003000000142492354, -0.0031999999191612005, 2.016900062561035, -2.0167999267578125, -0.0003000000142492354, -0.0005000000237487257, 0.000699999975040555, -2.0167999267578125, -0.0007999999797903001, 0.00009999999747378752, 2.0167999267578125, 0.002899999963119626, 3.1521999835968018, 0, 0, -0.0005000000237487257, -0.004800000227987766, 3.1522998809814453, -3.152100086212158, -0.0005000000237487257, -0.0007999999797903001, 0.0020000000949949026, -3.152100086212158, -0.00139999995008111, 0.0003000000142492354, 3.1521999835968018, 0.006099999882280827, -0.00009999999747378752, 0.00009999999747378752, -3.152100086212158 ]

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

-148.532

null

PW91D

kJ/mol

12.193

null

PW91D

eV

null

-200.032856

kJ/mol

MOPAC_4061/PM7_reference

Technetium pentacarbonyl, anion

4,061

-1

1

[O][C][Tc-]([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Tc]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Tc]([C][O])([C][O])([C][O])[C][O]

20240905

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

Technetium pentacarbonyl, anion I=0.457 IR=PW91D H=-206.8 HR=PW91D

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

[ 43, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Tc", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.7424999475479126, 0, 0, -1.742900013923645, 0, -0.0010000000474974513, -0.0010999999940395355, 0.0729999989271164, 1.7318999767303467, -0.000699999975040555, 1.4628000259399414, -0.9300000071525574, -0.000699999975040555, -1.537600040435791, -0.8004999756813049, -2.9026999473571777, 0, -0.0015999999595806003, -0.005499999970197678, 0.12129999697208405, 2.8940999507904053, -0.004800000227987766, 2.4442999362945557, -1.5542999505996704, -0.004800000227987766, -2.5699000358581543, -1.3365000486373901, 2.902400016784668, 0, 0.0003000000142492354 ]

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

-865.2512

null

PW91D

kJ/mol

0.457

null

PW91D

eV

null

-867.820176

kJ/mol

MOPAC_4062/PM7_reference

Technetium(I) bromide

4,062

0

1

Br[Tc]

3.1.0

Br[Tc]

2024.03.5

Br[Tc]

20240905

[ "PM7" ]

Technetium(I) bromide I=4.530 IR=PW91D D=5.233 DR=PW91D H=142.5 HR=PW91D

[ 1, 2 ]

[ 43, 35 ]

[ "Tc", "Br" ]

[ 0, 0, 0, 2.5030999183654785, 0, 0 ]

[ 1, 2, 1 ]

596.22

null

PW91D

kJ/mol

4.53

null

PW91D

eV

null

5.233

PW91D

D

632.825816

kJ/mol

MOPAC_4063/PM7_reference

Technetium(I) chloride

4,063

0

1

Cl[Tc]

3.1.0

Cl[Tc]

2024.03.5

Cl[Tc]

20240905

[ "PM7" ]

Technetium(I) chloride I=4.482 IR=PW91D D=5.270 DR=PW91D H=135.3 HR=PW91D

[ 1, 2 ]

[ 43, 17 ]

[ "Tc", "Cl" ]

[ 0, 0, 0, 2.3513998985290527, 0, 0 ]

[ 1, 2, 1 ]

566.0952

null

PW91D

kJ/mol

4.482

null

PW91D

eV

null

5.27

PW91D

D

676.762

kJ/mol

MOPAC_4064/PM7_reference

Technetium(I) iodide

4,064

0

1

[Tc]I

3.1.0

[Tc]I

2024.03.5

[Tc]I

20240905

[ "PM7" ]

Technetium(I) iodide I=4.627 IR=PW91D D=5.428 DR=PW91D H=154.5 HR=PW91D

[ 1, 2 ]

[ 43, 53 ]

[ "Tc", "I" ]

[ 0, 0, 0, 2.6791999340057373, 0, 0 ]

[ 1, 2, 1 ]

646.428

null

PW91D

kJ/mol

4.627

null

PW91D

eV

null

5.428

PW91D

D

667.09696

kJ/mol

MOPAC_4065/PM7_reference

Technetium(II) tetrachloride 6A1

4,065

-2

4

[Cl-2][Tc](Cl)(Cl)Cl

3.1.0

Cl[Tc](Cl)(Cl)Cl

2024.03.5

Cl[Tc](Cl)(Cl)Cl

20240905

[ "SHIFT=80", "SYMMETRY", "OPEN(5,6)", "MECI", "ALLVECS", "CHARGE=-2", "PULAY", "MS=1.5", "PM7" ]

Technetium(II) tetrachloride 6A1 ROOT=1,6,A1 H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 17, 43, 17, 17, 17 ]

[ "Cl", "Tc", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.5076000690460205, 0, 0, 3.343400001525879, 0, 2.3640999794006348, 3.343400001525879, -2.0473999977111816, -1.1821000576019287, 3.343400001525879, 2.0473999977111816, -1.1821000576019287 ]

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

0

null

GS

kJ/mol

null

-606.80552

kJ/mol

MOPAC_4066/PM7_reference

Technetium(III) oxide bromide

4,066

0

1

[O][Tc]Br

3.1.0

[O-][Tc]Br

2024.03.5

[O][Tc]Br

20240905

[ "PM7" ]

Technetium(III) oxide bromide I=4.914 IR=PW91D D=1.854 DR=PW91D H=52.6 HR=PW91D

[ 1, 2, 3 ]

[ 43, 8, 35 ]

[ "Tc", "O", "Br" ]

[ 0, 0, 0, 1.6749999523162842, 0, 0, -2.4504001140594482, 0, -0.0006000000284984708 ]

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

220.0784

null

PW91D

kJ/mol

4.914

null

PW91D

eV

null

1.854

PW91D

D

263.575264

kJ/mol

MOPAC_4067/PM7_reference

Technetium(III) oxide fluoride

4,067

0

1

[O][Tc]F

3.1.0

[O-][Tc]F

2024.03.5

[O][Tc]F

20240905

[ "PM7" ]

Technetium(III) oxide fluoride I=4.893 IR=PW91D D=1.038 DR=PW91D H=4.0 HR=PW91D

[ 1, 2, 3 ]

[ 43, 8, 9 ]

[ "Tc", "O", "F" ]

[ 0, 0, 0, 1.674399971961975, 0, 0, -1.888800024986267, 0, 0 ]

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

16.736

null

PW91D

kJ/mol

4.893

null

PW91D

eV

null

1.038

PW91D

D

107.261024

kJ/mol

MOPAC_4068/PM7_reference

Technetium(III) oxide iodide

4,068

0

1

[O][Tc]I

3.1.0

[O-][Tc]I

2024.03.5

[O][Tc]I

20240905

[ "PM7" ]

Technetium(III) oxide iodide I=4.860 IR=PW91D D=2.117 DR=PW91D H=68.1 HR=PW91D

[ 1, 2, 3 ]

[ 43, 8, 53 ]

[ "Tc", "O", "I" ]

[ 0, 0, 0, 1.674399971961975, 0, 0, -2.6301000118255615, 0, -0.008299999870359898 ]

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

284.9304

null

PW91D

kJ/mol

4.86

null

PW91D

eV

null

2.117

PW91D

D

316.950552

kJ/mol

MOPAC_4069/PM7_reference

Technetium(III) tribromide

4,069

0

1

Br[Tc](Br)Br

3.1.0

Br[Tc](Br)Br

2024.03.5

Br[Tc](Br)Br

20240905

[ "PM7" ]

Technetium(III) tribromide I=5.817 IR=PW91D H=36.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 43, 35, 35, 35 ]

[ "Tc", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.46370005607605, 0, 0, -1.117300033569336, 0, -2.1960999965667725, -1.2690000534057617, -0.8393999934196472, 1.9371999502182007 ]

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

151.4608

null

PW91D

kJ/mol

5.817

null

PW91D

eV

null

75.864288

kJ/mol

MOPAC_4070/PM7_reference

Technetium(III) trichloride

4,070

0

1

Cl[Tc](Cl)Cl

3.1.0

Cl[Tc](Cl)Cl

2024.03.5

Cl[Tc](Cl)Cl

20240905

[ "PM7" ]

Technetium(III) trichloride I=6.296 IR=PW91D D=0.22 DR=PW91D H=8.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 43, 17, 17, 17 ]

[ "Tc", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.27810001373291, 0, 0, -0.8284000158309937, 0, -2.1210999488830566, -0.9085999727249146, -0.00039999998989515007, 2.095099925994873 ]

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

37.2376

null

PW91D

kJ/mol

6.296

null

PW91D

eV

null

0.22

PW91D

D

83.625608

kJ/mol

MOPAC_4071/PM7_reference

Technetium(III) trifluoride

4,071

0

1

F[Tc](F)F

3.1.0

F[Tc](F)F

2024.03.5

F[Tc](F)F

20240905

[ "PM7" ]

Technetium(III) trifluoride I=6.364 IR=PW91D H=-93.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 43, 9, 9, 9 ]

[ "Tc", "F", "F", "F" ]

[ 0, 0, 0, 1.8802000284194946, 0, 0, -0.942799985408783, 0, -1.6267000436782837, -0.9376000165939331, -0.009700000286102295, 1.6296000480651855 ]

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

-389.9488

null

PW91D

kJ/mol

6.364

null

PW91D

eV

null

-404.274816

kJ/mol

MOPAC_4072/PM7_reference

Technetium(III) triiodide

4,072

0

1

I[Tc](I)I

3.1.0

I[Tc](I)I

2024.03.5

[Tc](I)(I)I

20240905

[ "PM7" ]

Technetium(III) triiodide I=5.651 IR=PW91D D=1.789 DR=PW91D H=72.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 43, 53, 53, 53 ]

[ "Tc", "I", "I", "I" ]

[ 0, 0, 0, 2.648400068283081, 0, 0, -1.5782999992370605, 0, -2.134200096130371, -1.5744999647140503, 0.0008999999845400453, 2.13700008392334 ]

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

302.0848

null

PW91D

kJ/mol

5.651

null

PW91D

eV

null

1.789

PW91D

D

247.173984

kJ/mol

MOPAC_4073/PM7_reference

Technetium, atom

4,073

0

6

[Tc]

3.1.0

[Tc]

2024.03.5

[Tc]

20240905

[ "MS=2.5", "OPEN(7,6)", "MECI", "PM7" ]

Technetium, atom H=162.0 HR=CRC

[ 1 ]

[ 43 ]

[ "Tc" ]

[ 0, 0, 0 ]

[]

677.808

null

CRC

kJ/mol

null

566.312768

kJ/mol

MOPAC_4074/PM7_reference

Tellurium dichloride

4,074

0

1

Cl[Te]Cl

3.1.0

Cl[Te]Cl

2024.03.5

Cl[Te]Cl

20240905

[ "SYMMETRY", "PM7" ]

Tellurium dichloride H=-27 HR=BKK1977

[ 1, 2, 3 ]

[ 17, 52, 17 ]

[ "Cl", "Te", "Cl" ]

[ 0, 0, 0, 2.3111000061035156, 0, 0, 2.4848999977111816, 0, 2.304500102996826 ]

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

-112.968

null

BKK1977

kJ/mol

null

-58.684784

kJ/mol

MOPAC_4075/PM7_reference

Tellurium difluoride

4,075

0

1

F[Te]F

3.1.0

F[Te]F

2024.03.5

F[Te]F

20240905

[ "SYMMETRY", "PM7" ]

Tellurium difluoride H=-92.0 HR=BKK1977

[ 1, 2, 3 ]

[ 9, 52, 9 ]

[ "F", "Te", "F" ]

[ 0, 0, 0, 1.8381999731063843, 0, 0, 1.868899941444397, 0, 1.8380000591278076 ]

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

-384.928

null

BKK1977

kJ/mol

null

-396.982104

kJ/mol

MOPAC_4076/PM7_reference

Tellurium fluoride

4,076

0

2

F[Te]

3.1.0

F[TeH]

2024.03.5

F[Te]

20240905

[ "PM7" ]

Tellurium fluoride H=-20.8 HR=BKK1977

[ 1, 2 ]

[ 9, 52 ]

[ "F", "Te" ]

[ 0, 0, 0, 1.840499997138977, 0, 0 ]

[ 1, 2, 1 ]

-87.0272

null

BKK1977

kJ/mol

null

-84.592112

kJ/mol

MOPAC_4077/PM7_reference

Tellurium oxide

4,077

0

1

O=[Te]

3.1.0

O=[Te]

2024.03.5

O=[Te]

20240905

[ "GEO-OK", "FIELD=(0.01,0.02,0.03)", "OPEN(2,2)", "PM7" ]

Tellurium oxide H=17.8 HR=BKK1977

[ 1, 2 ]

[ 52, 8 ]

[ "Te", "O" ]

[ 0, 0, 0, 1.7688000202178955, 0, 0 ]

[ 1, 2, 2 ]

74.4752

null

BKK1977

kJ/mol

null

105.198312

kJ/mol

MOPAC_4078/PM7_reference

Tellurium, atom

4,078

0

1

[Te]

3.1.0

[TeH2]

2024.03.5

[Te]

20240905

[ "OPEN(4,3)", "SCFCRT=0.000000001", "MECI", "DEBUG", "PM7" ]

Tellurium, atom H=47.0 HR=BKK1977

[ 1 ]

[ 52 ]

[ "Te" ]

[ 0, 0, 0 ]

[]

196.648

null

BKK1977

kJ/mol

null

196.648

kJ/mol

MOPAC_4079/PM7_reference

Tellurium, cation

4,079

1

2

[Te+]

3.1.0

[TeH2]

2024.03.5

[Te]

20240905

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

Tellurium, cation HR=MOORE H=254.8

[ 1 ]

[ 52 ]

[ "Te" ]

[ 0, 0, 0 ]

[]

1,066.0832

null

MOORE

kJ/mol

null

889.108368

kJ/mol

MOPAC_4080/PM7_reference

Teraphthalamide

4,080

0

1

NC(=O)c1ccc(cc1)C(=O)N

3.1.0

NC(=O)c1ccc(C(N)=O)cc1

2024.03.5

C1=CC(=CC=C1C(=O)N)C(=O)N

20240905

[ "PM7" ]

Teraphthalamide H=-69.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.3940999507904053, 0, 0, 2.079699993133545, 0, 1.212499976158142, 1.3622000217437744, -0.008100000210106373, 2.408600091934204, -0.031700000166893005, -0.008999999612569809, 2.408799886703491, -0.7171000242233276, -0.010499999858438969, 1.1959999799728394, -0.7657999992370605, -0.030300000682473183, -1.2771999835968018, -1.632200002670288, -0.8446000218391418, -1.5175000429153442, -0.4496000111103058, 0.939300000667572, -2.2102999687194824, 2.127700090408325, 0.026599999517202377, 3.686000108718872, 2.9809000492095947, 0.8533999919891357, 3.931299924850464, 1.8269000053405762, -0.9541000127792358, 4.612500190734863, 1.947100043296814, -0.00930000003427267, -0.9391999840736389, 3.171299934387207, 0.017100000753998756, 1.2317999601364136, -0.5853000283241272, 0.00039999998989515007, 3.3475000858306885, -1.808899998664856, -0.02850000001490116, 1.1775000095367432, 0.20469999313354492, 1.6672999858856201, -2.029599905014038, -0.9484000205993652, 0.9785000085830688, -3.077399969100952, 1.180999994277954, -1.6886999607086182, 4.427999973297119, 2.327199935913086, -0.9925000071525574, 5.478799819946289 ]

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

-291.6248

null

NIST

kJ/mol

null

-265.713288

kJ/mol

MOPAC_4081/PM7_reference

tert-Butyl benzene

4,081

0

1

CC(c1ccccc1)(C)C

3.1.0

CC(C)(C)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

tert-Butyl benzene H=-5.42 HR=NIST

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

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

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

[ 0, 0, 0, 1.392699956893921, 0, 0, 2.0933001041412354, 0, 1.2038999795913696, 1.3902000188827515, 0.006599999964237213, 2.4059998989105225, -0.00279999990016222, 0.006300000008195639, 2.403899908065796, -0.7150999903678894, -0.007899999618530273, 1.201200008392334, -2.2316999435424805, 0.02370000071823597, 1.1970000267028809, -2.660099983215332, 1.5020999908447266, 1.1597000360488892, -2.8046998977661133, -0.7098000049591064, -0.029400000348687172, -2.815500020980835, -0.6482999920845032, 2.4530999660491943, -0.5271999835968018, 0.009600000455975533, -0.9517999887466431, 1.9333000183105469, 0.0012000000569969416, -0.9444000124931335, 3.1802000999450684, -0.0024999999441206455, 1.2050000429153442, 1.9291000366210938, 0.013199999928474426, 3.3513998985290527, -0.5309000015258789, 0.020899999886751175, 3.3552000522613525, -2.276700019836426, 2.0481998920440674, 2.028599977493286, -2.2769999504089355, 2.0041000843048096, 0.2644999921321869, -3.7502999305725098, 1.5990999937057495, 1.1572999954223633, -2.574700117111206, -0.18850000202655792, -0.9639999866485596, -2.403599977493286, -1.7268999814987183, -0.10189999639987946, -3.8958001136779785, -0.7875999808311462, 0.030799999833106995, -2.41729998588562, -1.6612000465393066, 2.5794999599456787, -2.5929999351501465, -0.08150000125169754, 3.362799882888794, -3.9063000679016113, -0.727400004863739, 2.386899948120117 ]

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

-22.67728

null

NIST

kJ/mol

null

-5.154688

kJ/mol

MOPAC_4082/PM7_reference

tert-Butyl ether

4,082

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

tert-Butyl ether H=-86.3 HR=NIST

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

[ 6, 6, 8, 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", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0333000011742115, 0.06459999829530716, -0.010999999940395355, -1.3874000310897827, -0.6205999851226807, -0.249099999666214, -1.864400029182434, -1.1742000579833984, 0.9599999785423279, -2.5532000064849854, -0.4724999964237213, 1.975000023841858, -4.036300182342529, -0.3337000012397766, 1.6009999513626099, -2.399899959564209, -1.4594999551773071, 3.153599977493286, -1.9407000541687012, 0.880299985408783, 2.339400053024292, -2.3691000938415527, 0.3174999952316284, -0.9521999955177307, -1.1871999502182007, -1.9011000394821167, -1.089900016784668, -0.1446000039577484, 1.0734000205993652, 0.3926999866962433, 0.5641000270843506, -0.5148000121116638, 0.7034000158309937, 0.5393000245094299, 0.14270000159740448, -0.9401000142097473, -4.21999979019165, 0.5123999714851379, 0.9355000257492065, -4.38070011138916, -1.2395999431610107, 1.0877000093460083, -4.656499862670898, -0.1941000074148178, 2.4911999702453613, -2.766900062561035, -2.4528000354766846, 2.8682000637054443, -1.3456000089645386, -1.5758999586105347, 3.4267001152038574, -2.9551000595092773, -1.1220999956130981, 4.030600070953369, -0.8704000115394592, 0.779699981212616, 2.5527000427246094, -2.055299997329712, 1.613700032234192, 1.5362999439239502, -2.4173998832702637, 1.2948999404907227, 3.234299898147583, -3.3471999168395996, -0.1607999950647354, -1.07669997215271, -2.518699884414673, 1.2482000589370728, -0.39750000834465027, -2.003000020980835, 0.5842000246047974, -1.9495999813079834, -0.5449000000953674, -2.6122000217437744, -0.5568000078201294, -2.1447999477386475, -2.402899980545044, -1.263800024986267, -0.7305999994277954, -1.6751999855041504, -2.0550999641418457 ]

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

-361.0792

null

NIST

kJ/mol

null

-370.313288

kJ/mol

MOPAC_4083/PM7_reference

tert-Butyl isobutyl ether

4,083

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

tert-Butyl isobutyl ether H=-88.0 HR=NIST

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

[ 1, 6, 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 ]

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

[ 0, 0, 0, 1.0951999425888062, 0, 0, 1.65910005569458, 0, 1.42330002784729, 1.1678999662399292, 1.2562999725341797, 2.16759991645813, 2.00219988822937, 1.3306000232696533, 3.3125998973846436, 1.5168999433517456, 2.077500104904175, 4.416900157928467, 1.1227999925613403, 3.4983999729156494, 4.001200199127197, 0.3433000147342682, 1.3423999547958374, 5.077199935913086, 2.7421000003814697, 2.0947999954223633, 5.344900131225586, 1.2365000247955322, -1.2621999979019165, 2.1789000034332275, 1.430299997329712, 0.8759999871253967, -0.5656999945640564, 1.4220999479293823, -0.8895999789237976, -0.5504999756813049, 2.7762999534606934, 0.03709999844431877, 1.3812999725341797, 1.3288999795913696, 2.1738998889923096, 1.575700044631958, 0.10570000112056732, 1.1777000427246094, 2.444200038909912, 1.9142999649047852, 3.95770001411438, 3.396699905395508, 0.2037999927997589, 3.5139000415802, 3.4082999229431152, 0.9595999717712402, 4.1356000900268555, 4.876100063323975, -0.5694000124931335, 1.4023000001907349, 4.477499961853027, 0.5820000171661377, 0.2791999876499176, 5.203000068664551, 0.11879999935626984, 1.756600022315979, 6.064199924468994, 3.052999973297119, 1.0741000175476074, 5.598100185394287, 3.596299886703491, 2.573699951171875, 4.851600170135498, 2.533400058746338, 2.6319000720977783, 6.27269983291626, 1.5850000381469727, -1.2172000408172607, 3.2197000980377197, 0.14910000562667847, -1.3809000253677368, 2.1986000537872314, 1.663100004196167, -2.16129994392395, 1.7231999635696411 ]

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

-368.192

null

NIST

kJ/mol

null

-361.618936

kJ/mol

MOPAC_4084/PM7_reference

tert-Pentyl nitrite

4,084

0

1

CCC(O[N][O])(C)C

3.1.0

CCC(C)(C)O[N-][O-]

2024.03.5

CCC(C)(C)O[N][O]

20240905

[ "PM7" ]

tert-Pentyl nitrite H=-45.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5369999408721924, 0, 0, 1.9930000305175781, 0, 1.3804999589920044, 1.645300030708313, -1.1325000524520874, 2.074899911880493, 2.041800022125244, -1.1013000011444092, 3.184799909591675, -0.36340001225471497, 0.7919999957084656, 0.6848000288009644, -0.5878000259399414, 0.20260000228881836, -1.3931000232696533, 2.137399911880493, -1.1921000480651855, -0.7369999885559082, 2.1340999603271484, 1.3245999813079834, -0.4844000041484833, -0.37040001153945923, -0.9531000256538391, 0.4284999966621399, 3.218899965286255, -1.2598999738693237, -0.5651999711990356, 1.694599986076355, -2.13919997215271, -0.40369999408721924, 1.9768999814987183, -1.1158000230789185, -1.8177000284194946, 3.217400074005127, 1.3573999404907227, -0.3091000020503998, 1.6955000162124634, 2.1791000366210938, 0.04540000110864639, 1.9637999534606934, 1.465999960899353, -1.5563000440597534, -0.2791999876499176, -0.5913000106811523, -2.0827999114990234, -1.684399962425232, 0.1940000057220459, -1.3595000505447388, -0.2854999899864197, 1.1615999937057495, -1.8285000324249268 ]

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

-191.6272

null

NIST

kJ/mol

null

-196.652184

kJ/mol

MOPAC_4085/PM7_reference

TeS2

4,085

0

1

[S][Te][S]

3.1.0

[S-][Te][S-]

2024.03.5

[S][Te][S]

20240905

[ "SYMMETRY", "PM7" ]

TeS2 H=18.0 HR=PW91D

[ 1, 2, 3 ]

[ 52, 16, 16 ]

[ "Te", "S", "S" ]

[ 0, 0, 0, 2.308000087738037, 0, 0, -0.6378999948501587, 0, -2.218100070953369 ]

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

75.312

null

PW91D

kJ/mol

null

138.306304

kJ/mol

MOPAC_4086/PM7_reference

Tetra-tert-butyltetrahedrane

4,086

0

1

CC(C12C3(C1(C23C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C

3.1.0

CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C

2024.03.5

CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C

20240905

[ "PM7" ]

Tetra-tert-butyltetrahedrane H=6.2 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 ]

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

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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, 1.5016000270843506, 0, 0, 0.7506999969482422, 0, -1.3005000352859497, 0.7505999803543091, 1.2259999513626099, -0.4334999918937683, 2.698499917984009, -0.48750001192092896, 0.692799985408783, 2.871799945831299, 0.287200003862381, 2.012200117111206, 3.930299997329712, -0.2662000060081482, -0.20419999957084656, 2.5360000133514404, -1.9896999597549438, 0.989799976348877, 0.7494999766349792, 2.6923999786376953, -0.436599999666214, 2.1417999267578125, 3.2000999450683594, -0.8547999858856201, 0.41449999809265137, 3.2021000385284424, 0.9771999716758728, -0.30869999527931213, 3.196899890899658, -1.4349000453948975, 0.7529000043869019, -0.49219998717308044, -2.68179988861084, 1.0887999534606934, -1.9947999715805054, -2.6844000816345215, 1.8113000392913818, 0.27730000019073486, -3.4934000968933105, -0.63919997215271, -0.2703000009059906, -3.3013999462127686, -1.1972999572753906, -0.48980000615119934, 0.6905999779701233, -1.034000039100647, -0.2718000113964081, 2.2060999870300293, -2.4277000427246094, 0.28540000319480896, 0.18440000712871552, -1.3733999729156494, -1.9912999868392944, 0.3982999920845032, 3.728300094604492, -0.08449999988079071, 2.5815000534057617, 1.979699969291687, 0.19449999928474426, 2.6414999961853027, 3.0281999111175537, 1.3547999858856201, 1.8223999738693237, 3.846100091934204, -0.8392000198364258, -1.1340999603271484, 4.849800109863281, -0.5741999745368958, 0.3012999892234802, 4.030900001525879, 0.7896000146865845, -0.4788999855518341, 1.6854000091552734, -2.1677000522613525, 1.6568000316619873, 3.4310998916625977, -2.399600028991699, 1.4658000469207764, 2.3524999618530273, -2.5541000366210938, 0.06889999657869339, 2.1644999980926514, 4.2916998863220215, -0.916100025177002, 2.427999973297119, 2.798799991607666, -1.833299994468689, 2.906100034713745, 2.8845999240875244, -0.13609999418258667, -0.5889999866485596, 2.884399890899658, 1.281000018119812, 0.453000009059906, 4.293900012969971, 1.0252000093460083, 1.1201000213623047, 2.8046000003814697, 1.715000033378601, -0.3702000081539154, 4.288700103759766, -1.4306000471115112, -1.2999000549316406, 2.7999000549316406, -1.1898000240325928, -0.07079999893903732, 2.8745999336242676, -2.4546000957489014, 1.0543999671936035, -2.4077999591827393, -3.6963999271392822, 0.3808000087738037, -2.5559000968933105, -2.064500093460083, 2.0906999111175537, -2.1733999252319336, -2.2790000438690186, 1.875100016593933, -0.09740000218153, -4.518700122833252, 2.8018999099731445, 0.18310000002384186, -3.034899950027466, 1.5717999935150146, 1.3454999923706055, -3.536799907684326, -1.4041999578475952, -0.8379999995231628, -2.7604000568389893, -0.6622999906539917, -0.5839999914169312, -4.348700046539307, -0.9244999885559082, 0.7865999937057495, -3.2569000720977783, -1.930999994277954, -0.5796999931335449, 2.7504000663757324, -0.8447999954223633, 0.78329998254776, 2.432499885559082, -0.1868000030517578, -0.8465999960899353, 2.595900058746338, -2.34089994430542, 1.3528000116348267, 0.41530001163482666, -3.347899913787842, -0.08649999648332596, 0.6435999870300293, -2.5292999744415283, 0.19339999556541443, -0.9025999903678894, -2.232599973678589, -2.4022998809814453, 0.9355000257492065, -0.4837000072002411, -2.5562000274658203, 0.6977999806404114, -1.5270999670028687, -2.1670000553131104, -0.6721000075340271 ]

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

25.9408

null

NIST

kJ/mol

null

105.66692

kJ/mol

MOPAC_4087/PM7_reference

Tetrabenzyl germanium

4,087

0

1

c1ccc(cc1)C[Ge](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

3.1.0

c1ccc(C[Ge](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1

2024.03.5

C(C1=CC=CC=C1)[Ge](CC2=CC=CC=C2)(CC3=CC=CC=C3)CC4=CC=CC=C4

20240905

[ "PM7" ]

Tetrabenzyl germanium H=92.8 HR=NIST

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

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

[ "Ge", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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, 1.968000054359436, 0, 0, -0.685699999332428, 0, -1.8459999561309814, -0.7192000150680542, -1.6054999828338623, 0.8812999725341797, -0.5838000178337097, 1.649999976158142, 0.9052000045776367, 2.4028000831604004, -0.38420000672340393, -1.3554999828338623, -2.1238999366760254, 0.30709999799728394, -1.7532000541687012, -1.4577000141143799, 1.259600043296814, 2.026700019836426, 0.39879998564720154, -2.3296000957489014, 1.510699987411499, 0.9174000024795532, -1.895300030708313, 2.736299991607666, 1.9982000589370728, -2.5552000999450684, 3.311199903488159, 2.5666000843048096, -3.6572999954223633, 2.672600030899048, 2.0423998832702637, -4.103099822998047, 1.4610999822616577, 0.9595000147819519, -3.4463000297546387, 0.8820000290870667, 2.635999917984009, -1.7276999950408936, -1.667199969291687, 3.019700050354004, -2.091399908065796, -2.954400062561035, 3.179500102996826, -1.1174999475479126, -3.939199924468994, 2.9574999809265137, 0.22370000183582306, -3.630500078201294, 2.5720999240875244, 0.5917999744415283, -2.344599962234497, -3.051800012588501, -0.711899995803833, -1.5075000524520874, -4.401800155639648, -0.4081999957561493, -1.3588000535964966, -4.8404998779296875, 0.9107999801635742, -1.4668999910354614, -3.9238998889923096, 1.9251999855041504, -1.7381000518798828, -2.5720999240875244, 1.6266000270843506, -1.8854000568389893, -0.9377999901771545, 1.1405999660491943, 3.319700002670288, -1.756500005722046, 0.7217000126838684, 4.3653998374938965, -3.098299980163574, 0.427700012922287, 4.131199836730957, -3.624000072479248, 0.5608999729156494, 2.8461999893188477, -2.8097000122070312, 0.9772999882698059, 1.798699975013733, 2.300299882888794, -0.7038000226020813, 0.7835000157356262, 2.3053998947143555, 1.0010000467300415, 0.3050000071525574, -0.46389999985694885, -0.988099992275238, -2.279400110244751, -0.10480000078678131, 0.7347999811172485, -2.425100088119507, -1.4804999828338623, -1.2668999433517456, 1.6079000234603882, -1.250499963760376, -2.189500093460083, 0.11490000039339066, -1.0997999906539917, 2.266900062561035, 0.15049999952316284, 0.31619998812675476, 2.200000047683716, 1.2156000137329102, 0.4708999991416931, -1.0357999801635742, 3.2355000972747803, 2.400700092315674, -2.2116000652313232, 4.2617998123168945, 3.4133999347686768, -4.1691999435424805, 3.1214001178741455, 2.478800058364868, -4.968599796295166, 0.9668999910354614, 0.5493999719619751, -3.799799919128418, -0.061500001698732376, 2.5137999057769775, -2.4893999099731445, -0.8978999853134155, 3.196899890899658, -3.1382999420166016, -3.191800117492676, 3.4786999225616455, -1.4026999473571777, -4.943999767303467, 3.086199998855591, 0.9847999811172485, -4.39709997177124, 2.399899959564209, 1.638800024986267, -2.107300043106079, -2.7167000770568848, -1.7437000274658203, -1.427899956703186, -5.117400169372559, -1.2028000354766846, -1.1572999954223633, -5.8942999839782715, 1.1464999914169312, -1.3458000421524048, -4.2657999992370605, 2.953700065612793, -1.8344000577926636, -1.8621000051498413, 2.4210000038146973, -2.1038999557495117, 0.10809999704360962, 1.3723000288009644, 3.506999969482422, -1.3466999530792236, 0.6233000159263611, 5.3684000968933105, -3.734600067138672, 0.09700000286102295, 4.9475998878479, -4.672599792480469, 0.33730000257492065, 2.661099910736084, -3.220599889755249, 1.0715999603271484, 0.7919999957084656 ]

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

388.2752

null

NIST

kJ/mol

null

240.090472

kJ/mol

MOPAC_4088/PM7_reference

Tetrabenzyl titanium

4,088

0

1

c1ccc(cc1)C[Ti](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

3.1.0

c1ccc(C[Ti](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1

2024.03.5

C(C1=CC=CC=C1)[Ti](CC2=CC=CC=C2)(CC3=CC=CC=C3)CC4=CC=CC=C4

20240905

[ "PM7" ]

Tetrabenzyl titanium H=111.7 HR=NIST

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

[ 22, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "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" ]

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

467.3528

null

NIST

kJ/mol

null

381.32976

kJ/mol

MOPAC_4089/PM7_reference

Tetrabenzyl zirconium

4,089

0

1

c1ccc(cc1)C[Zr](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

3.1.0

c1ccc(C[Zr](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1

2024.03.5

C(C1=CC=CC=C1)[Zr](CC2=CC=CC=C2)(CC3=CC=CC=C3)CC4=CC=CC=C4

20240905

[ "PULAY", "PM7" ]

Tetrabenzyl zirconium H=85.42 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 ]

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

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

[ 0, 0, 0, 1.3939000368118286, 0, 0, 2.101099967956543, 0, 1.1964999437332153, 1.419800043106079, -0.0031999999191612005, 2.4309000968933105, 0.009700000286102295, -0.0032999999821186066, 2.4179999828338623, -0.6850000023841858, -0.003800000064074993, 1.215399980545044, 2.1470000743865967, 0.04410000145435333, 3.6733999252319336, 0.7825999855995178, -0.9598000049591064, 7.708700180053711, -0.1737000048160553, -0.1396999955177307, 7.110499858856201, 0.18039999902248383, 1.1023999452590942, 6.598599910736084, 1.5134999752044678, 1.5561000108718872, 6.678400039672852, 2.4695000648498535, 0.7218000292778015, 7.2941999435424805, 2.102299928665161, -0.5182999968528748, 7.801599979400635, 1.9040000438690186, 2.8118999004364014, 6.088900089263916, 5.994699954986572, 4.078700065612793, 7.490499973297119, 6.02839994430542, 2.7007999420166016, 7.278600215911865, 5.635700225830078, 2.1637001037597656, 6.058700084686279, 5.198200225830078, 3.003700017929077, 5.014100074768066, 5.17110013961792, 4.395500183105469, 5.239500045776367, 5.5671000480651855, 4.919899940490723, 6.463399887084961, 4.731100082397461, 2.450900077819824, 3.7681000232696533, 2.546099901199341, 2.192199945449829, 4.052999973297119, 4.338900089263916, 5.279799938201904, 0.1777999997138977, 3.7072999477386475, 4.1006999015808105, -0.21940000355243683, 2.7363998889923096, 3.516200065612793, 0.5827000141143799, 2.3640999794006348, 4.109499931335449, 1.8062000274658203, 3.0000998973846436, 5.30709981918335, 2.191200017929077, 3.9763998985290527, 5.878499984741211, 1.3831000328063965, 1.3941999673843384, 3.4774999618530273, 2.664900064468384, -0.5472999811172485, -0.0003000000142492354, -0.9362000226974487, 1.9320000410079956, -0.0017999999690800905, -0.946399986743927, 3.186800003051758, -0.008899999782443047, 1.184399962425232, -0.5306000113487244, -0.01730000041425228, 3.359800100326538, -1.773300051689148, -0.008899999782443047, 1.219099998474121, 1.6312999725341797, -0.25690001249313354, 4.587900161743164, 3.184999942779541, -0.29510000348091125, 3.678100109100342, 0.5005000233650208, -1.9294999837875366, 8.103599548339844, -1.2065000534057617, -0.477400004863739, 7.045499801635742, -0.5727999806404114, 1.7374000549316406, 6.143099784851074, 3.498199939727783, 1.0652999877929688, 7.382800102233887, 2.8496999740600586, -1.1505000591278076, 8.27750015258789, 2.8357999324798584, 3.272700071334839, 6.430300235748291, 1.1389000415802002, 3.5606000423431396, 5.902900218963623, 6.302199840545654, 4.492700099945068, 8.4443998336792, 6.366300106048584, 2.0422000885009766, 8.076700210571289, 5.676599979400635, 1.0907000303268433, 5.898799896240234, 4.850100040435791, 5.058300018310547, 4.440000057220459, 5.545899868011475, 5.996300220489502, 6.623000144958496, 4.690400123596191, 3.110599994659424, 2.8945000171661377, 5.054900169372559, 1.4501999616622925, 3.4897000789642334, 5.100500106811523, 5.729700088500977, -0.44940000772476196, 3.9797000885009766, 3.6357998847961426, -1.1650999784469604, 2.246500015258789, 2.597399950027466, 0.266400009393692, 2.7144999504089355, 5.789299964904785, 3.120699882507324, 4.461599826812744, 6.8024001121521, 1.6923999786376953, 0.734499990940094, 2.723599910736084, 2.2258999347686768, 0.8675000071525574, 4.093400001525879, 3.3940999507904053 ]

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

357.39728

null

NIST

kJ/mol

null

249.6802

kJ/mol

MOPAC_4090/PM7_reference

Tetraborane(10)

4,090

0

1

[BH3][BH3].[BH2].[BH2]

3.1.0

null

2024.03.5

[BH2].[BH2].[BH3][BH3]

20240905

[ "GEO-OK", "PM7" ]

Tetraborane(10) H=15.8 HR=WEPS1982 D=0.56 DR=WHP1959 I=11.50 IR=LLRG1975

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

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

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

[ 0, 0, 0, 1.8543000221252441, 0, 0, -0.44350001215934753, 0, -1.8003000020980835, 0.7911999821662903, 1.139799952507019, -1.0119999647140503, 2.6048998832702637, 0.27730000019073486, 0.9077000021934509, 0.8371999859809875, -0.7771999835968018, 0.6898999810218811, 0.5950000286102295, 2.315200090408325, -0.757099986076355, -0.24709999561309814, -0.866599977016449, -2.6203999519348145, 2.6126999855041504, -0.8596000075340271, -0.3846000134944916, -0.6887000203132629, 0.46299999952316284, 0.8927000164985657, -0.883899986743927, -0.7645000219345093, -0.6406000256538391, 2.121000051498413, 1.0791000127792358, -0.9415000081062317, -1.5009000301361084, 0.26919999718666077, -2.3227999210357666, 0.40560001134872437, 1.0788999795913696, -2.286400079727173 ]

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

66.1072

null

WEPS1982

kJ/mol

11.5

null

LLRG1975

eV

null

0.56

WHP1959

D

23.497344

kJ/mol

MOPAC_4091/PM7_reference

Tetrachloroethylene

4,091

0

1

ClC(=C(Cl)Cl)Cl

3.1.0

ClC(Cl)=C(Cl)Cl

2024.03.5

C(=C(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

Tetrachloroethylene H=-2.7 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.3307000398635864, 0, 0, 2.2467000484466553, 0, 1.4221999645233154, -0.916100025177002, -0.00009999999747378752, 1.4220999479293823, -0.9156000018119812, 0, -1.4225000143051147, 2.2462000846862793, 0, -1.4225000143051147 ]

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

-11.2968

null

C&P1970

kJ/mol

null

-27.00772

kJ/mol

MOPAC_4092/PM7_reference

Tetracyanoethylene

4,092

0

1

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

3.1.0

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

2024.03.5

C(#N)C(=C(C#N)C#N)C#N

20240905

[ "PM7" ]

Tetracyanoethylene H=168.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.3564000129699707, 0, 0, -0.7652999758720398, 0, -1.2024999856948853, -1.3967000246047974, 0.00009999999747378752, -2.1710000038146973, 2.1212000846862793, -0.00009999999747378752, -1.2029000520706177, 2.7511000633239746, -0.00019999999494757503, -2.172300100326538, 2.119499921798706, -0.00009999999747378752, 1.2041000127792358, 2.7465999126434326, -0.00019999999494757503, 2.1751999855041504, -0.763700008392334, 0.00009999999747378752, 1.2036999464035034, -1.392300009727478, 0.00019999999494757503, 2.1738998889923096 ]

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

705.004

null

NIST

kJ/mol

null

661.180784

kJ/mol

MOPAC_4093/PM7_reference

Tetradecane

4,093

0

1

CCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCC

20240905

[ "PM7" ]

Tetradecane H=-79.38 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 ]

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

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

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

-332.12592

null

NIST

kJ/mol

null

-331.243096

kJ/mol

MOPAC_4094/PM7_reference

Tetradecanenitrile

4,094

0

1

CCCCCCCCCCCCCC#N

3.1.0

CCCCCCCCCCCCCC#N

2024.03.5

CCCCCCCCCCCCCC#N

20240905

[ "PM7" ]

Tetradecanenitrile H=-41.78 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 ]

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

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

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

-174.80752

null

NIST

kJ/mol

null

-177.435072

kJ/mol

MOPAC_4095/PM7_reference

Tetradecylcyclohexane

4,095

0

1

CCCCCCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCCCCCC1CCCCC1

20240905

[ "INT", "PM7" ]

Tetradecylcyclohexane H=-100.21 HR=NIST

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

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

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

-419.27864

null

NIST

kJ/mol

null

-417.70964

kJ/mol

MOPAC_4096/PM7_reference

Tetraethoxygermanium

4,096

0

1

CCO[Ge](OCC)(OCC)OCC

3.1.0

CCO[Ge](OCC)(OCC)OCC

2024.03.5

CCO[Ge](OCC)(OCC)OCC

20240905

[ "XYZ", "PM7" ]

Tetraethoxygermanium H=-230.8 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 ]

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

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

[ 0.014600000344216824, 0.016100000590085983, 0.02419999986886978, 1.6944999694824219, 0.027400000020861626, 0.08110000193119049, 2.3973000049591064, 1.198699951171875, -0.22540000081062317, -0.6305000185966492, -1.0913000106811523, 1.1145000457763672, -0.1931000053882599, -1.1778000593185425, 2.4326999187469482, -0.42739999294281006, 1.6088000535964966, 0.34529998898506165, -1.684999942779541, 2.1203999519348145, 0.044599998742341995, -0.5640000104904175, -0.4943999946117401, -1.4693000316619873, -0.46320000290870667, -1.8521000146865845, -1.8066999912261963, 1.8300000429153442, 1.839900016784668, -0.927299976348877, 2.5429999828338623, 1.7437000274658203, 0.7278000116348267, 3.7228000164031982, 0.732699990272522, -0.835099995136261, 1.190600037574768, -1.8208999633789062, 2.5006000995635986, -0.2084999978542328, -0.17749999463558197, 2.9068000316619873, -0.9718999862670898, -1.8200000524520874, 2.8984999656677246, -2.463599920272827, 1.5293999910354614, 0.5644000172615051, -1.6332000494003296, 3.1398000717163086, 0.48570001125335693, -1.9185999631881714, 2.166599988937378, -1.4635000228881836, 0.6068000197410583, -2.1210999488830566, -1.8971999883651733, -0.9391999840736389, -2.470599889755249, -1.0200999975204468, -1.1994999647140503, -1.9731999635696411, -3.1445000171661377, 4.4085001945495605, 1.5710999965667725, -0.9789999723434448, 3.5550999641418457, 0.2468000054359436, -1.8030999898910522, 4.207200050354004, -0.006800000090152025, -0.1859000027179718, 1.1886999607086182, -2.803800106048584, 2.0165998935699463, 1.5342999696731567, -1.9387999773025513, 3.529900074005127, 1.9318000078201294, -1.2071000337600708, 1.9610999822616577, -1.070099949836731, 2.6357998847961426, -1.975600004196167, -2.010200023651123, 1.149899959564209, -1.8809000253677368, -2.8262999057769775, 2.7181999683380127, -1.7161999940872192, -0.7263000011444092, -1.344599962234497, -3.907900094985962, -1.2051000595092773, -3.007499933242798, -3.4976999759674072, -2.237299919128418, -1.6331000328063965, -3.0460000038146973 ]

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

-965.6672

null

PW91D

kJ/mol

null

-992.269072

kJ/mol

MOPAC_4097/PM7_reference

Tetraethylgermanium

4,097

0

1

CC[Ge](CC)(CC)CC

3.1.0

CC[Ge](CC)(CC)CC

2024.03.5

CC[Ge](CC)(CC)CC

20240905

[ "SYMMETRY", "PM7" ]

Tetraethylgermanium I=9.3 IR=LLNBS82 H=-38.6 HR=KRZ1973

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

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

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

[ 0, 0, 0, 1.511199951171875, 0, 0, 2.186199903488159, 0, 1.8436000347137451, 4.140600204467773, 0.18440000712871552, 1.8181999921798706, 4.527400016784668, 1.541599988937378, 1.2776999473571777, 1.6979000568389893, -1.69159996509552, 2.712399959564209, 2.415600061416626, -2.8433001041412354, 2.0473999977111816, 1.3839000463485718, 1.4926999807357788, 2.8350000381469727, 1.9987000226974487, 1.5918999910354614, 4.211900234222412, 5.616700172424316, 1.6816999912261963, 1.2733999490737915, 4.10099983215332, 2.35509991645813, 1.8799999952316284, 4.181000232696533, 1.6813000440597534, 0.24490000307559967, 4.537199974060059, -0.6338000297546387, 1.2022000551223755, 4.4959001541137695, 0.030899999663233757, 2.845900058746338, 1.9248000383377075, -0.886900007724762, -0.4984999895095825, 1.9255000352859497, 0.8863999843597412, -0.49880000948905945, -0.40610000491142273, -0.006500000134110451, -1.0204999446868896, -0.40610000491142273, 0.8888999819755554, 0.5012000203132629, -0.40610000491142273, -0.8824999928474426, 0.5123000144958496, 2.156599998474121, -3.8048999309539795, 2.5104000568389893, 3.506500005722046, -2.736799955368042, 2.117500066757202, 2.1591999530792236, -2.9209001064300537, 0.982200026512146, 0.6061999797821045, -1.7898000478744507, 2.6440999507904053, 1.958400011062622, -1.5992000102996826, 3.7751998901367188, 1.5836999416351318, 2.433799982070923, 4.782299995422363, 3.0855000019073486, 1.742400050163269, 4.161600112915039, 1.8198000192642212, 0.6837000250816345, 4.802999973297119, 0.30169999599456787, 1.3113000392913818, 2.8777999877929688, 1.5465999841690063, 2.4026999473571777, 2.2418999671936035 ]

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

-161.5024

null

KRZ1973

kJ/mol

9.3

null

LLNBS82

eV

null

-213.283584

kJ/mol

MOPAC_4098/PM7_reference

Tetraethyllead

4,098

0

1

CC[Pb](CC)(CC)CC

3.1.0

CC[Pb](CC)(CC)CC

2024.03.5

CC[Pb](CC)(CC)CC

20240905

[ "SYMMETRY", "PM7" ]

Tetraethyllead H=18.0 HR=PW91D I=8.13 IR=K1978

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

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

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

[ 0, 0, 0, 1.5163999795913696, 0, 0, 2.3024001121520996, 0, 1.9891999959945679, 4.439700126647949, -0.01720000058412552, 1.9115999937057495, 4.985199928283691, 1.2556999921798706, 1.2940000295639038, 1.6204999685287476, -1.742300033569336, 3.025599956512451, 2.067699909210205, -3.01419997215271, 2.331700086593628, 1.623900055885315, 1.7506999969482422, 3.013700008392334, 2.2488999366760254, 1.8681000471115112, 4.3902997970581055, 6.081900119781494, 1.2510000467300415, 1.2596999406814575, 4.686200141906738, 2.1431000232696533, 1.8655999898910522, 4.6331000328063965, 1.3882999420166016, 0.26330000162124634, 4.717599868774414, -0.9060999751091003, 1.3342000246047974, 4.782100200653076, -0.15109999477863312, 2.9439001083374023, 1.926300048828125, -0.8899000287055969, -0.49070000648498535, 1.9271999597549438, 0.88919997215271, -0.491100013256073, -0.40450000762939453, -0.006800000090152025, -1.0198999643325806, -0.40450000762939453, 0.8894000053405762, 0.499099999666214, -0.40450000762939453, -0.8828999996185303, 0.5105000138282776, 1.7136000394821167, -3.9086999893188477, 2.859100103378296, 3.1614999771118164, -3.084199905395508, 2.280900001525879, 1.6811000108718872, -3.0731000900268555, 1.3065999746322632, 0.5285999774932861, -1.6627999544143677, 3.0717999935150146, 2.018699884414673, -1.667799949645996, 4.043700218200684, 1.9067000150680542, 2.769200086593628, 4.914400100708008, 3.343100070953369, 1.9261000156402588, 4.334199905395508, 1.9922000169754028, 1.0111000537872314, 5.0254998207092285, 0.5321000218391418, 1.6720999479293823, 3.063199996948242, 1.8833999633789062, 2.6001999378204346, 2.3722000122070312 ]

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

75.312

null

PW91D

kJ/mol

8.13

null

K1978

eV

null

27.706448

kJ/mol

MOPAC_4099/PM7_reference

Tetraethylpyromellitate

4,099

0

1

CCOC(=O)c1cc(C(=O)OCC)c(cc1C(=O)OCC)C(=O)OCC

3.1.0

CCOC(=O)c1cc(C(=O)OCC)c(C(=O)OCC)cc1C(=O)OCC

2024.03.5

CCOC(=O)C1=CC(=C(C=C1C(=O)OCC)C(=O)OCC)C(=O)OCC

20240905

[ "PM7" ]

Tetraethylpyromellitate H=-353 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 ]

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

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "O", "O", "C", "C", "C", "O", "O", "C", "C", "C", "O", "O", "C", "C", "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, 1.3968000411987305, 0, 0, 2.0789999961853027, 0, 1.2145999670028687, 1.3732000589370728, 0.024000000208616257, 2.4184999465942383, -0.019500000402331352, 0.00039999998989515007, 2.419800043106079, -0.7026000022888184, -0.020899999886751175, 1.202299952507019, 3.5636000633239746, -0.05660000070929527, 1.2192000150680542, 4.248000144958496, -0.7738000154495239, 1.8995000123977661, 4.048500061035156, 0.8192999958992004, 0.31130000948905945, 5.4721999168396, 0.8930000066757202, 0.1729000061750412, 5.968500137329102, -0.27379998564720154, -0.6618000268936157, 2.0985000133514404, 0.10660000145435333, 3.714400053024292, 2.922800064086914, 0.926800012588501, 4.018099784851074, 1.6605000495910645, -0.8755999803543091, 4.532599925994873, 2.2583000659942627, -0.955299973487854, 5.8317999839782715, 1.6505999565124512, 0.09619999676942825, 6.7428998947143555, -2.1867001056671143, -0.08089999854564667, 1.2555999755859375, -2.9149999618530273, 0.6460999846458435, 1.8768999576568604, -2.6115000247955322, -1.1469000577926636, 0.5386999845504761, -4.009200096130371, -1.4508999586105347, 0.5873000025749207, -4.326700210571289, -2.1679999828338623, 1.8880000114440918, -0.6797000169754028, 0.045499999076128006, -1.3193000555038452, -0.3571000099182129, -0.5515000224113464, -2.3124001026153564, -1.6991000175476074, 0.9319999814033508, -1.2676000595092773, -2.430000066757202, 1.1704000234603882, -2.4749999046325684, -3.353100061416626, 0.005100000184029341, -2.7790000438690186, 1.947700023651123, -0.00139999995008111, -0.947700023651123, -0.572700023651123, 0.0008999999845400453, 3.3645999431610107, 5.940100193023682, 0.9297000169754028, 1.173799991607666, 5.585299968719482, 1.8690999746322632, -0.33640000224113464, 5.848599910736084, -1.2265000343322754, -0.12470000237226486, 5.415599822998047, -0.358599990606308, -1.6055999994277954, 7.031599998474121, -0.16769999265670776, -0.9054999947547913, 1.9917999505996704, -1.9884999990463257, 6.125500202178955, 3.355600118637085, -0.8574000000953674, 5.740799903869629, 1.9365999698638916, 1.110200047492981, 6.4257001876831055, 0.5547000169754028, 0.04879999905824661, 6.738699913024902, 1.9869999885559082, -0.029400000348687172, 7.778200149536133, -4.598999977111816, -0.5254999995231628, 0.45910000801086426, -4.1184000968933105, -2.1041998863220215, -0.29980000853538513, -3.641700029373169, -3.0090999603271484, 2.058199882507324, -4.2347002029418945, -1.4907000064849854, 2.7490999698638916, -5.348499774932861, -2.5636000633239746, 1.888200044631958, -2.978100061416626, 2.0950000286102295, -2.207200050354004, -1.7180999517440796, 1.3707000017166138, -3.2960000038146973, -2.7799999713897705, -0.9016000032424927, -3.026400089263916, -3.9886999130249023, -0.2371000051498413, -1.9187999963760376, -4.0065999031066895, 0.22349999845027924, -3.63100004196167 ]

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

-1,476.952

null

NIST

kJ/mol

null

-1,407.1838

kJ/mol

MOPAC_4100/PM7_reference

Tetraethylsilane

4,100

0

1

CC[Si](CC)(CC)CC

3.1.0

CC[Si](CC)(CC)CC

2024.03.5

CC[Si](CC)(CC)CC

20240905

[ "SYMMETRY", "PM7" ]

Tetraethylsilane H=-64.4 HR=P&R1977

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

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

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

[ 0, 0, 0, 1.5322999954223633, 0, 0, 2.3631999492645264, 0, 1.6916999816894531, 4.232100009918213, -0.11429999768733978, 1.4759000539779663, 4.897600173950195, 1.0444999933242798, 0.7261999845504761, 1.7771999835968018, -1.4930000305175781, 2.6816000938415527, 2.0215001106262207, -2.8645999431610107, 2.0436999797821045, 1.8868999481201172, 1.582800030708313, 2.5973000526428223, 2.508500099182129, 1.781000018119812, 3.983799934387207, 5.987100124359131, 0.9190000295639038, 0.6553000211715698, 4.733500003814697, 2.0088000297546387, 1.2271000146865845, 4.532400131225586, 1.132200002670288, -0.30660000443458557, 4.462800025939941, -1.0729999542236328, 0.9508000016212463, 4.693399906158447, -0.20739999413490295, 2.489000082015991, 1.8981000185012817, -0.8907999992370605, -0.5662999749183655, 1.9004000425338745, 0.8891000151634216, -0.5673999786376953, -0.41290000081062317, -0.020400000736117363, -1.0182000398635864, -0.41290000081062317, 0.8986999988555908, 0.47909998893737793, -0.41290000081062317, -0.8791000247001648, 0.5142999887466431, 1.6368999481201172, -3.6842000484466553, 2.6666998863220215, 3.0917999744415283, -3.067699909210205, 1.898300051689148, 1.5221999883651733, -2.9618000984191895, 1.0694999694824219, 0.684499979019165, -1.3711999654769897, 2.879199981689453, 2.269700050354004, -1.4600000381469727, 3.6837000846862793, 2.2028000354766846, 2.732300043106079, 4.441299915313721, 3.606600046157837, 1.8001999855041504, 3.945199966430664, 2.20740008354187, 0.9926999807357788, 4.68779993057251, 0.7736999988555908, 1.6104999780654907, 2.685699939727783, 2.158900022506714, 2.4498000144958496, 1.9473999738693237 ]

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

-269.4496

null

P&R1977

kJ/mol

null

-264.07316

kJ/mol