molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_4401/PM7_reference

Trimethylsilicon hydroxide

4,401

0

1

C[Si](O)(C)C

3.1.0

C[Si](C)(C)O

2024.03.5

C[Si](C)(C)O

20240905

[ "SYMMETRY", "PM7" ]

Trimethylsilicon hydroxide H=-119.4 HR=C&P1970

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

[ 8, 14, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.6049000024795532, 0, 0, 2.288599967956543, 0, 1.7414000034332275, 3.3879001140594482, -0.10859999805688858, 1.7412999868392944, 2.077899932861328, -1.5789999961853027, -0.8848999738693237, 2.2818000316619873, 1.4836000204086304, -0.9168999791145325, 1.871399998664856, -0.8319000005722046, 2.336699962615967, 2.046099901199341, 0.9404000043869019, 2.2681000232696533, -0.5807999968528748, 0.6626999974250793, 0.3668000102043152, 1.656000018119812, -2.4653000831604004, -0.3779999911785126, 3.1749000549316406, -1.7021000385284424, -0.9279999732971191, 1.6934000253677368, -1.5895999670028687, -1.9205000400543213, 2.020400047302246, 2.4263999462127686, -0.40380001068115234, 1.8772000074386597, 1.5403000116348267, -1.9433000087738037, 3.3828999996185303, 1.4391000270843506, -0.9955000281333923 ]

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

-499.5696

null

C&P1970

kJ/mol

null

-460.670952

kJ/mol

MOPAC_4402/PM7_reference

Trimethylsilyl

4,402

0

2

C[Si](C)C

3.1.0

C[Si-](C)C

2024.03.5

C[Si](C)C

20240905

[ "PM7" ]

Trimethylsilyl H=-0.8 HR=RW1981

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

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

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

[ 0, 0, 0, 1.8317999839782715, 0, 0, -0.8996000289916992, 0, -1.5952999591827393, -0.9114999771118164, -0.06499999761581421, 1.5865999460220337, 2.2479000091552734, 0.7777000069618225, -0.6694999933242798, 2.2486000061035156, 0.18299999833106995, 1.0089000463485718, 2.2441000938415527, -0.9679999947547913, -0.3472999930381775, -0.6547999978065491, 0.8873000144958496, -2.2111001014709473, -0.6499000191688538, -0.887499988079071, -2.2095999717712402, -1.997499942779541, -0.003000000026077032, -1.455299973487854, -0.545199990272522, 0.6909000277519226, 2.308199882507324, -1.9958000183105469, 0.1128000020980835, 1.4534000158309937, -0.805899977684021, -1.0506000518798828, 2.0820000171661377 ]

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

-3.3472

null

RW1981

kJ/mol

null

-86.558592

kJ/mol

MOPAC_4403/PM7_reference

Trimethylstibine

4,403

0

1

C[Sb](C)C

3.1.0

C[Sb](C)C

2024.03.5

C[Sb](C)C

20240905

[ "PM7" ]

Trimethylstibine H=7.7 HR=KRZ1973 I=8.48 IR=LLNBS82

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

[ 51, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1737000942230225, 0, 0, 2.5722999572753906, 0, 1.032099962234497, 2.597100019454956, -0.8809999823570251, -0.515500009059906, 2.572700023651123, 0.9000999927520752, -0.5044000148773193, -0.22679999470710754, -2.024600028991699, 0.7595000267028809, 0.3411000072956085, -2.7639000415802, 0.1662999987602234, 0.12200000137090683, -2.102299928665161, 1.8063000440597534, -1.2878999710083008, -2.337899923324585, 0.7455999851226807, -0.23149999976158142, -0.5067999958992004, -2.1015000343322754, 0.39660000801086426, -1.3650000095367432, -2.4010000228881836, -1.281000018119812, -0.7694000005722046, -2.3334999084472656, 0.04259999841451645, 0.3447999954223633, -2.7520999908447266 ]

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

32.2168

null

KRZ1973

kJ/mol

8.48

null

LLNBS82

eV

null

21.514128

kJ/mol

MOPAC_4404/PM7_reference

Trimethylthioborane

4,404

0

1

CSB(SC)SC

3.1.0

CSB(SC)SC

2024.03.5

B(SC)(SC)SC

20240905

[ "PM7" ]

Trimethylthioborane H=-36.9 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.815600037574768, 0, 0, 2.4217000007629395, 0, 1.7073999643325806, 4.20389986038208, 0.00139999995008111, 2.0350000858306885, 5.1082000732421875, 0.006599999964237213, 0.46050000190734863, 1.246399998664856, -0.00279999990016222, 3.0862998962402344, 2.156899929046631, 0.0007999999797903001, 4.657299995422363, -0.335099995136261, -0.005100000184029341, -1.0465999841690063, -0.4235000014305115, -0.8859999775886536, 0.4887000024318695, -0.42260000109672546, 0.890999972820282, 0.48010000586509705, 6.182799816131592, 0.009499999694526196, 0.691100001335144, 4.896200180053711, 0.8953999876976013, -0.1460999995470047, 4.901500225067139, -0.8815000057220459, -0.14900000393390656, 1.4192999601364136, 0.0010999999940395355, 5.472099781036377, 2.7867000102996826, 0.890500009059906, 4.779099941253662, 2.789299964904785, -0.8866999745368958, 4.781799793243408 ]

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

-154.3896

null

C&P1970

kJ/mol

null

-183.518608

kJ/mol

MOPAC_4405/PM7_reference

Trimethyltin bromide

4,405

0

1

C[Sn](Br)(C)C

3.1.0

C[Sn](C)(C)Br

2024.03.5

C[Sn](C)(C)Br

20240905

[ "SYMMETRY", "PM7" ]

Trimethyltin bromide H=-33.6 I=9.6 D=3.45 HR=S1964 IR=FSSS1976 DR=BK1966

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

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

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

[ 0, 0, 0, 2.4245998859405518, 0, 0, 3.0555999279022217, 2.031899929046631, 0, 3.0555999279022217, -1.0159000158309937, 1.7596999406814575, 3.0555999279022217, -1.0157999992370605, -1.7597999572753906, 4.142199993133545, 2.1073999404907227, 0.053599998354911804, 2.7376999855041504, 2.551100015640259, -0.9049000144004822, 2.648900032043457, 2.5834999084472656, 0.8483999967575073, 4.1427001953125, -1.0151000022888184, 1.84660005569458, 2.657399892807007, -0.546999990940094, 2.6603000164031982, 2.729300022125244, -2.05649995803833, 1.7664999961853027, 4.1433000564575195, -1.0300999879837036, -1.8379000425338745, 2.7151999473571777, -2.0518999099731445, -1.7697999477386475, 2.6707000732421875, -0.5410000085830688, -2.6630001068115234 ]

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

-140.5824

null

S1964

kJ/mol

9.6

null

FSSS1976

eV

null

3.45

BK1966

D

-106.265232

kJ/mol

MOPAC_4406/PM7_reference

Trimethyltin chloride

4,406

0

1

C[Sn](Cl)(C)C

3.1.0

C[Sn](C)(C)Cl

2024.03.5

C[Sn](C)(C)Cl

20240905

[ "PM7" ]

Trimethyltin chloride H=-46.4 I=9.88 D=3.5 HR=BLPP1972 IR=FSSS1976 DR=BK1966

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

[ 17, 50, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3522000312805176, 0, 0, 2.956399917602539, 0, 2.0374999046325684, 2.9558000564575195, -1.7654000520706177, -1.017699956893921, 2.9570000171661377, 1.76419997215271, -1.0189000368118286, 4.035799980163574, -0.11569999903440475, 2.1368000507354736, 2.6770999431610107, 0.9294000267982483, 2.536900043487549, 2.48580002784729, -0.8159000277519226, 2.589900016784668, 4.0395002365112305, -1.8839999437332153, -1.0084999799728394, 2.523099899291992, -2.6558001041412354, -0.5573999881744385, 2.634500026702881, -1.7541999816894531, -2.060699939727783, 4.038000106811523, 1.9004000425338745, -0.9787999987602234, 2.6668999195098877, 1.7374000549316406, -2.0706000328063965, 2.496999979019165, 2.6521999835968018, -0.5809999704360962 ]

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

-194.1376

null

BLPP1972

kJ/mol

9.88

null

FSSS1976

eV

null

3.5

BK1966

D

-150.335304

kJ/mol

MOPAC_4407/PM7_reference

Trimethyltin hydride

4,407

0

1

C[SnH](C)C

3.1.0

C[SnH](C)C

2024.03.5

C[SnH](C)C

20240905

[ "PULAY", "PM7" ]

Trimethyltin hydride H=5.0 HR=WEPS1982 D=0.67 DR=GM1971

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

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

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

[ 0, 0, 0, 1.708299994468689, 0, 0, 2.433500051498413, 2.0058999061584473, 0, 2.4284000396728516, -1.0025999546051025, 1.7480000257492065, 2.4284000396728516, -1.0017999410629272, -1.7474000453948975, 3.5244998931884766, 2.000999927520752, 0.01769999973475933, 2.1006999015808105, 2.5399999618530273, -0.8865000009536743, 2.0713999271392822, 2.5520999431610107, 0.8675000071525574, 3.5160999298095703, -1.0045000314712524, 1.7793999910354614, 2.075200080871582, -0.5157999992370605, 2.6530001163482666, 2.0964999198913574, -2.037400007247925, 1.7741999626159668, 3.524600028991699, -1.0116000175476074, -1.7731000185012817, 2.0892999172210693, -2.033799886703491, -1.7792999744415283, 2.0834999084472656, -0.5097000002861023, -2.65310001373291 ]

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

20.92

null

WEPS1982

kJ/mol

null

0.67

GM1971

D

27.350808

kJ/mol

MOPAC_4408/PM7_reference

Trimethyltin iodide

4,408

0

1

C[Sn](I)(C)C

3.1.0

C[Sn](C)(C)I

2024.03.5

C[Sn](C)(C)I

20240905

[ "SYMMETRY", "PM7" ]

Trimethyltin iodide H=-19.7 D=3.37 HR=BLPP1972 DR=BK1966

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

[ 53, 50, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.916300058364868, 0, 0, 3.494499921798706, 2.040600061416626, 0, 3.494499921798706, -1.0211999416351318, 1.7666000127792358, 3.494499921798706, -1.0204999446868896, -1.7670999765396118, 4.581200122833252, 2.141200065612793, 0.03139999881386757, 3.145699977874756, 2.5589001178741455, -0.8952999711036682, 3.0943000316619873, 2.5815000534057617, 0.8597999811172485, 4.581200122833252, -1.0435999631881714, 1.8693000078201294, 3.0947000980377197, -0.544700026512146, 2.6638998985290527, 3.1473000049591064, -2.056299924850464, 1.7719999551773071, 4.581500053405762, -1.0515999794006348, -1.8646999597549438, 3.138700008392334, -2.0527000427246094, -1.7750999927520752, 3.1026999950408936, -0.5397999882698059, -2.665600061416626 ]

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

-82.4248

null

BLPP1972

kJ/mol

null

3.37

BK1966

D

-87.453968

kJ/mol

MOPAC_4409/PM7_reference

Trinitromethane

4,409

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Trinitromethane H=-3.2 HR=CZBR1970

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

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

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

[ 0, 0, 0, 1.1327999830245972, 0, 0, 1.6261999607086182, 0, 1.4429999589920044, 1.6267000436782837, -1.2493000030517578, -0.7218000292778015, 1.625599980354309, 1.25, -0.7213000059127808, 0.9833999872207642, -0.6962000131607056, 2.194000005722046, 2.579900026321411, 0.6898999810218811, 1.701799988746643, 2.588200092315674, -1.8109999895095825, -0.26100000739097595, 0.9768999814987183, -1.55840003490448, -1.6934000253677368, 2.581199884414673, 1.1303999423980713, -1.4458999633789062, 0.9807000160217285, 2.2476000785827637, -0.49619999527931213 ]

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

-13.3888

null

CZBR1970

kJ/mol

null

32.706328

kJ/mol

MOPAC_4410/PM7_reference

Trioctylamine

4,410

0

1

CCCCCCCCN(CCCCCCCC)CCCCCCCC

3.1.0

CCCCCCCCN(CCCCCCCC)CCCCCCCC

2024.03.5

CCCCCCCCN(CCCCCCCC)CCCCCCCC

20240905

[ "PM7" ]

Trioctylamine H=-114.0 HR=NIST

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

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

[ "N", "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", "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, 1.483299970626831, 0, 0, 1.9670000076293945, 0, 1.4637999534606934, 3.4948999881744385, 0.08209999650716782, 1.520400047302246, 3.978300094604492, 0.08470000326633453, 2.976599931716919, 5.508600234985352, 0.16619999706745148, 3.04010009765625, 5.991399765014648, 0.1704999953508377, 4.4959001541137695, 7.522500038146973, 0.2485000044107437, 4.561800003051758, 8.006099700927734, 0.25429999828338623, 6.0121002197265625, -0.5453000068664551, -1.371399998664856, 0.1476999968290329, -1.926800012588501, -1.2761000394821167, 0.8248000144958496, -2.496000051498413, -2.6754000186920166, 1.0745999813079834, -3.8782999515533447, -2.5815000534057617, 1.7337000370025635, -4.451900005340576, -3.98009991645813, 1.9938000440597534, -5.838600158691406, -3.8849000930786133, 2.6422998905181885, -6.4131999015808105, -5.282700061798096, 2.908099889755249, -7.798299789428711, -5.189899921417236, 3.5485000610351562, -0.5447999835014343, 0.6790000200271606, -1.200700044631958, -0.5608000159263611, 2.1974000930786133, -0.9344000220298767, -1.1821000576019287, 2.9398000240325928, -2.120500087738037, -1.1994999647140503, 4.451300144195557, -1.857800006866455, -1.8163000345230103, 5.201000213623047, -3.0452001094818115, -1.8341000080108643, 6.711999893188477, -2.782399892807007, -2.4451000690460205, 7.464600086212158, -3.97189998626709, -2.4646999835968018, 8.970999717712402, -3.7121999263763428, 1.8554999828338623, 0.9175999760627747, -0.505299985408783, 1.9142999649047852, -0.8600000143051147, -0.5526000261306763, 1.6053999662399292, -0.9024999737739563, 1.9886000156402588, 1.5068000555038452, 0.8532999753952026, 1.9991999864578247, 3.8466999530792236, 0.9952999949455261, 1.0047999620437622, 3.94350004196167, -0.7687000036239624, 0.9746999740600586, 3.625200033187866, -0.8263999819755554, 3.4946000576019287, 3.5302000045776367, 0.9366000294685364, 3.521699905395508, 5.861299991607666, 1.0772000551223755, 2.521699905395508, 5.956399917602539, -0.6854000091552734, 2.4951000213623047, 5.63700008392334, -0.7386999726295471, 5.01609992980957, 5.546199798583984, 1.0235999822616577, 5.040800094604492, 7.877600193023682, 1.1579999923706055, 4.041500091552734, 7.968599796295166, -0.605400025844574, 4.01800012588501, 9.098899841308594, 0.3068999946117401, 6.0665998458862305, 7.692999839782715, -0.6521999835968018, 6.541999816894531, 7.60699987411499, 1.1130000352859497, 6.563399791717529, 0.13439999520778656, -1.9702999591827393, 0.7926999926567078, -0.6209999918937683, -1.9114999771118164, -0.8183000087738037, -2.6196999549865723, -0.6793000102043152, 0.20479999482631683, -1.8286000490188599, -0.7156000137329102, 1.774999976158142, -1.8095999956130981, -3.256700038909912, 1.718500018119812, -2.5683999061584473, -3.2339000701904297, 0.12290000170469284, -4.566500186920166, -2.003499984741211, 1.0892000198364258, -3.80679988861084, -2.018199920654297, 2.683000087738037, -3.7678000926971436, -4.555099964141846, 2.6452999114990234, -4.515399932861328, -4.546000003814697, 1.0458999872207642, -6.524199962615967, -3.312999963760376, 1.989799976348877, -5.7769999504089355, -3.3159000873565674, 3.5885000228881836, -5.730400085449219, -5.853600025177002, 3.5652999877929688, -6.47160005569458, -5.853799819946289, 1.962399959564209, -8.213199615478516, -6.184500217437744, 3.7446999549865723, -8.504599571228027, -4.6605000495910645, 2.8993000984191895, -7.762599945068359, -4.653500080108643, 4.503200054168701, -1.5851999521255493, 0.33169999718666077, -1.3830000162124634, 0.028699999675154686, 0.451200008392334, -2.122499942779541, 0.46239998936653137, 2.56469988822937, -0.7373999953269958, -1.1270999908447266, 2.397900104522705, -0.004000000189989805, -2.2112998962402344, 2.57669997215271, -2.3006999492645264, -0.6158000230789185, 2.7235000133514404, -3.0455000400543213, -0.17190000414848328, 4.815499782562256, -1.6718000173568726, -1.7697999477386475, 4.667799949645996, -0.9350000023841858, -2.8440001010894775, 4.837100028991699, -3.2307000160217285, -1.246500015258789, 4.98390007019043, -3.9677999019622803, -0.8076000213623047, 7.076600074768066, -2.5922999382019043, -2.4077999591827393, 6.930600166320801, -1.8625999689102173, -3.472399950027466, 7.1006999015808105, -4.162399768829346, -1.8711999654769897, 7.247200012207031, -4.892399787902832, -2.896399974822998, 9.514800071716309, -4.559500217437744, -1.454200029373169, 9.36240005493164, -3.549999952316284, -3.0597000122070312, 9.216500282287598, -2.8255999088287354 ]

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

-476.976

null

NIST

kJ/mol

null

-475.88816

kJ/mol

MOPAC_4411/PM7_reference

Triphenyl phenylethynyl germanium

4,411

0

1

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

3.1.0

C(#C[Ge](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

Triphenyl phenylethynyl germanium H=138.4 HR=NIST

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

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

[ 0, 0, 0, 3.0439000129699707, 0, 0, -0.6550999879837036, 0, -1.8158999681472778, 4.452499866485596, 0.007199999876320362, 0.00039999998989515007, -0.6708999872207642, -1.57260000705719, 0.8973000049591064, -0.6484000086784363, 1.5642999410629272, 0.926800012588501, -1.8729000091552734, 1.5083999633789062, 1.573799967765808, -2.3447000980377197, 2.6494998931884766, 2.224100112915039, -1.586400032043457, 3.819700002670288, 2.2170000076293945, -0.35499998927116394, 3.8548998832702637, 1.5638999938964844, 0.12200000137090683, 2.7167999744415283, 0.9120000004768372, -1.4005000591278076, 1.0724999904632568, -2.2790000438690186, -1.8823000192642212, 1.0428999662399292, -3.588599920272827, -1.6087000370025635, -0.051899999380111694, -4.40749979019165, -0.8532999753952026, -1.1197999715805054, -3.924299955368042, -0.36970001459121704, -1.0961999893188477, -2.615499973297119, 5.157199859619141, -0.5108000040054321, -1.0938999652862549, 6.548999786376953, -0.5005999803543091, -1.0880999565124512, 7.240699768066406, 0.02199999988079071, 0.004000000189989805, 6.540800094604492, 0.536300003528595, 1.0947999954223633, 5.14900016784668, 0.5314000248908997, 1.0972000360488892, -1.892300009727478, -2.1003000736236572, 0.5076000094413757, -2.38919997215271, -3.2172000408172607, 1.1806000471115112, -1.6591999530792236, -3.783900022506714, 2.2248001098632812, -0.4309999942779541, -3.2404000759124756, 2.599299907684326, 0.07109999656677246, -2.1229000091552734, 1.9305000305175781, 1.8317999839782715, -0.004000000189989805, -0.0005000000237487257, -2.4621999263763428, 0.5913000106811523, 1.5856000185012817, -3.3027000427246094, 2.6240999698638916, 2.737499952316284, -1.9562000036239624, 4.707699775695801, 2.7246999740600586, 0.2354000061750412, 4.76800012588501, 1.5628000497817993, 1.0867999792099, 2.7411000728607178, 0.40400001406669617, -1.6109000444412231, 1.9296000003814697, -1.6389000415802002, -2.4695000648498535, 1.875, -3.9693000316619873, -1.9851000308990479, -0.07240000367164612, -5.4278998374938965, -0.6402999758720398, -1.9709999561309814, -4.566199779510498, 0.22300000488758087, -1.9291000366210938, -2.2367000579833984, 4.611599922180176, -0.9176999926567078, -1.944200038909912, 7.098499774932861, -0.9010999798774719, -1.937999963760376, 8.328800201416016, 0.028599999845027924, 0.004999999888241291, 7.083899974822998, 0.9427000284194946, 1.9458999633789062, 4.597599983215332, 0.9323999881744385, 1.9464999437332153, -2.4595000743865967, -1.6620999574661255, -0.313400000333786, -3.3452999591827393, -3.6449999809265137, 0.8894000053405762, -2.048799991607666, -4.654099941253662, 2.748300075531006, 0.13680000603199005, -3.6861000061035156, 3.4124999046325684, 1.032099962234497, -1.697100043296814, 2.2207000255584717 ]

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

579.0656

null

NIST

kJ/mol

null

663.034296

kJ/mol

MOPAC_4412/PM7_reference

Triphenyl phenylethynyl tin

4,412

0

1

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

3.1.0

C(#C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1

2024.03.5

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

20240905

[ "PULAY", "PM7" ]

Triphenyl phenylethynyl tin H=176.1 HR=NIST

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

[ 50, 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 ]

[ "Sn", "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" ]

[ 0, 0, 0, 3.254300117492676, 0, 0, -0.7186999917030334, 0, -2.0120999813079834, 4.662700176239014, 0.0044999998062849045, 0.0003000000142492354, -0.7246999740600586, -1.7430000305175781, 0.9991999864578247, -0.6944000124931335, 1.7515000104904175, 1.0058000087738037, -1.982200026512146, 1.8042000532150269, 1.541599988937378, -2.4421000480651855, 2.9498000144958496, 2.192699909210205, -1.614300012588501, 4.06279993057251, 2.3171000480651855, -0.3264000117778778, 4.021100044250488, 1.788699984550476, 0.1273999959230423, 2.8721001148223877, 1.1398999691009521, -1.2496000528335571, 1.1582000255584717, -2.5822999477386475, -1.725600004196167, 1.15910005569458, -3.8940000534057617, -1.676300048828125, -0.00559999980032444, -4.656099796295166, -1.1486999988555908, -1.1675000190734863, -4.098199844360352, -0.6739000082015991, -1.1610000133514404, -2.7860000133514404, 5.368100166320801, -0.41519999504089355, -1.1349999904632568, 6.7596001625061035, -0.4092000126838684, -1.1294000148773193, 7.453100204467773, 0.013199999928474426, 0.004100000020116568, 6.7540998458862305, 0.4311000108718872, 1.1358000040054321, 5.362599849700928, 0.4284999966621399, 1.1376999616622925, -1.8305000066757202, -2.4374001026153564, 0.5049999952316284, -2.3143999576568604, -3.5729000568389893, 1.155400037765503, -1.6952999830245972, -4.030399799346924, 2.3160998821258545, -0.5913000106811523, -3.3461999893188477, 2.8185999393463135, -0.11159999668598175, -2.2118000984191895, 2.162100076675415, 2.039599895477295, -0.002400000113993883, 0.0005000000237487257, -2.660599946975708, 0.9527999758720398, 1.468999981880188, -3.447499990463257, 2.97379994392395, 2.6045000553131104, -1.9697999954223633, 4.956099987030029, 2.8234000205993652, 0.3257000148296356, 4.885300159454346, 1.8834999799728394, 1.1440999507904053, 2.878200054168701, 0.7426000237464905, -1.3076000213623047, 2.090399980545044, -2.0174999237060547, -2.1357998847961426, 2.0697999000549316, -4.3225998878479, -2.0462000370025635, -0.007799999788403511, -5.677800178527832, -1.1064000129699707, -2.0799999237060547, -4.6869001388549805, -0.2669999897480011, -2.0915000438690186, -2.387200117111206, 4.821899890899658, -0.7444000244140625, -2.0174999237060547, 7.307400226593018, -0.7354000210762024, -2.0120999813079834, 8.541500091552734, 0.016599999740719795, 0.00559999980032444, 7.297599792480469, 0.760200023651123, 2.0201001167297363, 4.812600135803223, 0.7537999749183655, 2.018899917602539, -2.342900037765503, -2.1120998859405518, -0.40230000019073486, -3.1758999824523926, -4.1020002365112305, 0.7566999793052673, -2.0701000690460205, -4.914100170135498, 2.8252999782562256, -0.10279999673366547, -3.697499990463257, 3.7237000465393066, 0.7567999958992004, -1.7060999870300293, 2.5869998931884766 ]

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

736.8024

null

NIST

kJ/mol

null

749.358584

kJ/mol

MOPAC_4413/PM7_reference

Triphenyl phosphate

4,413

0

1

O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1

3.1.0

O=[P+2](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1

2024.03.5

C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3

20240905

[ "PM7" ]

Triphenyl phosphate H=-144.4 HR=PW91D

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

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

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

[ 0, 0, 0, 1.447700023651123, 0, 0, -1.499400019645691, 0, -2.1933999061584473, -1.6950000524520874, -2.0541999340057373, -0.054499998688697815, -1.780900001525879, 1.350100040435791, 1.4164999723434448, -0.652999997138977, 0.6352999806404114, -1.3145999908447266, -0.4763999879360199, 1.0124000310897827, 1.1361000537872314, -0.5321000218391418, -1.4539999961853027, 0.3743000030517578, -2.878700017929077, 0.19200000166893005, -2.055000066757202, -3.7181999683380127, -0.2689000070095062, -3.063999891281128, -3.1903998851776123, -0.9121000170707703, -4.183499813079834, -1.8125, -1.0895999670028687, -4.305799961090088, -0.9501000046730042, -0.6373999714851379, -3.3117001056671143, -2.9161999225616455, -1.8207999467849731, 0.5814999938011169, -4.0096001625061035, -2.608599901199341, 0.23109999299049377, -3.881999969482422, -3.6115000247955322, -0.7281000018119812, -2.650099992752075, -3.8406999111175537, -1.3425999879837036, -1.544800043106079, -3.063800096511841, -1.0154000520706177, -2.481600046157837, 2.275599956512451, 0.6360999941825867, -3.7230000495910645, 2.718100070953369, 1.0843000411987305, -4.251699924468994, 2.247299909591675, 2.2855000495910645, -3.5318000316619873, 1.3370000123977661, 3.0597000122070312, -2.2915000915527344, 0.8754000067710876, 2.6326000690460205, -3.289299964904785, 0.6868000030517578, -1.176900029182434, -4.794600009918213, -0.13179999589920044, -2.97379994392395, -3.8554000854492188, -1.2771999835968018, -4.961400032043457, -1.4074000120162964, -1.5881999731063843, -5.184899806976318, 0.12600000202655792, -0.7667999863624573, -3.405900001525879, -3.022200107574463, -1.0475000143051147, 1.3398000001907349, -4.9710001945495605, -2.4372000694274902, 0.7128000259399414, -4.743100166320801, -4.216000080108643, -0.9994000196456909, -2.5546998977661133, -4.628900051116943, -2.0875000953674316, -0.5806000232696533, -3.2339000701904297, -1.4895000457763672, -2.060499906539917, 2.6558001041412354, -0.2944999933242798, -4.28380012512207, 3.438999891281128, 0.49149999022483826, -5.223999977111816, 2.5952000617980957, 2.623199939727783, -3.94350004196167, 0.9843000173568726, 4.003699779510498, -1.7166999578475952, 0.17080000042915344, 3.231100082397461 ]

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

-604.1696

null

PW91D

kJ/mol

null

-686.2806

kJ/mol

MOPAC_4414/PM7_reference

Triphenyl phosphine oxide

4,414

0

1

O=P(c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

O=[P+2](c1ccccc1)(c1ccccc1)c1ccccc1

2024.03.5

C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3

20240905

[ "PM7" ]

Triphenyl phosphine oxide H=13.1 HR=PW91D

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

[ 15, 8, 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 ]

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

[ 0, 0, 0, 1.488800048828125, 0, 0, -0.7263000011444092, 0, -1.6899000406265259, -0.7289000153541565, -1.4630999565124512, 0.8432999849319458, -0.7258999943733215, 1.4621000289916992, 0.8475000262260437, -1.9692000150680542, 0.5896000266075134, -1.9732999801635742, -2.4769999980926514, 0.546500027179718, -3.2702999114990234, -1.7582000494003296, -0.07530000060796738, -4.289100170135498, -0.5223000049591064, -0.6513000130653381, -4.013299942016602, 0.003000000026077032, -0.614300012588501, -2.7204999923706055, -1.982100009918213, -1.9867000579833984, 0.4851999878883362, -2.493799924850464, -3.088200092315674, 1.1684000492095947, -1.7689000368118286, -3.675600051879883, 2.203200101852417, -0.5231000185012817, -3.16510009765625, 2.553299903869629, 0.006399999838322401, -2.0645999908447266, 1.8769999742507935, -1.989400029182434, 1.4228999614715576, 1.4599000215530396, -2.4964001178741455, 2.565200090408325, 2.0762999057769775, -1.756500005722046, 3.745800018310547, 2.0917000770568848, -0.5008000135421753, 3.784600019454956, 1.4943000078201294, 0.023900000378489494, 2.648699998855591, 0.8751000165939331, -2.566200017929077, 1.1013000011444092, -1.2110999822616577, -3.4395999908447266, 1.004699945449829, -3.4872000217437744, -2.1619999408721924, -0.10660000145435333, -5.299200057983398, 0.04410000145435333, -1.131500005722046, -4.809100151062012, 0.9897000193595886, -1.0699000358581543, -2.5539000034332275, -2.584399938583374, -1.569599986076355, -0.328900009393692, -3.464200019836426, -3.4923999309539795, 0.8884000182151794, -2.175800085067749, -4.53439998626709, 2.733599901199341, 0.04780000075697899, -3.6266000270843506, 3.3568999767303467, 1.000599980354309, -1.705399990081787, 2.179500102996826, -2.603300094604492, 0.5164999961853027, 1.486899971961975, -3.4746999740600586, 2.5320000648498535, 2.5508999824523926, -2.1594998836517334, 4.634300231933594, 2.573899984359741, 0.08190000057220459, 4.703800201416016, 1.511299967765808, 1.0261000394821167, 2.723299980163574, 0.4287000000476837 ]

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

54.8104

null

PW91D

kJ/mol

null

59.839568

kJ/mol

MOPAC_4415/PM7_reference

Triphenylamine

4,415

0

1

c1ccc(cc1)N(c1ccccc1)c1ccccc1

3.1.0

c1ccc(N(c2ccccc2)c2ccccc2)cc1

2024.03.5

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

20240905

[ "PM7" ]

Triphenylamine H=78.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.3903000354766846, 0, 0, 2.097399950027466, 0, 1.2015000581741333, 1.4076999425888062, -0.0010999999940395355, 2.413300037384033, 0.017799999564886093, -0.006200000178068876, 2.434299945831299, -0.6908000111579895, -0.004600000102072954, 1.2222000360488892, -2.106800079345703, -0.01209999993443489, 1.2359999418258667, -2.8076000213623047, 0.7591999769210815, 2.1942999362945557, -4.001699924468994, 0.26750001311302185, 2.746000051498413, -2.305799961090088, 2.0076000690460205, 2.595400094985962, -2.9990999698638916, 2.7500998973846436, 3.544600009918213, -4.186699867248535, 2.266900062561035, 4.091899871826172, -4.68310022354126, 1.0277999639511108, 3.689300060272217, -2.8197999000549316, -0.7400000095367432, 0.2535000145435333, -2.3385000228881836, -1.9880000352859497, -0.17440000176429749, -3.0445001125335693, -2.6989998817443848, -1.1377999782562256, -4.224599838256836, -2.18530011177063, -1.6734999418258667, -4.700300216674805, -0.9470000267028809, -1.2446000576019287, -4.005499839782715, -0.21719999611377716, -0.28690001368522644, -0.5503000020980835, 0.010400000028312206, -0.9390000104904175, 1.9280999898910522, 0.003700000001117587, -0.9473000168800354, 3.1837000846862793, 0.0017000000225380063, 1.194000005722046, 1.9601000547409058, -0.00279999990016222, 3.3522000312805176, -0.5196999907493591, -0.01810000091791153, 3.38070011138916, -4.384399890899658, -0.7045999765396118, 2.4407999515533447, -1.385200023651123, 2.392400026321411, 2.160900115966797, -2.6115000247955322, 3.7190001010894775, 3.857100009918213, -4.724599838256836, 2.854599952697754, 4.83050012588501, -5.609899997711182, 0.6486999988555908, 4.1184000968933105, -1.4239000082015991, -2.3959999084472656, 0.251800000667572, -2.6726999282836914, -3.6672000885009766, -1.4711999893188477, -4.772200107574463, -2.748300075531006, -2.4242000579833984, -5.620800018310547, -0.5436000227928162, -1.6648000478744507, -4.372300148010254, 0.7548999786376953, 0.03720000013709068 ]

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

326.7704

null

NIST

kJ/mol

null

332.217968

kJ/mol

MOPAC_4416/PM7_reference

Triphenylarsine

4,416

0

1

c1ccc(cc1)[As](c1ccccc1)c1ccccc1

3.1.0

c1ccc([As](c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3

20240905

[ "PM7" ]

Triphenylarsine H=97.6 HR=KRZ1973 D=1.3 DR=PW91D

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

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

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

[ 0, 0, 0, 1.9781999588012695, 0, 0, 2.750499963760376, 0, 1.1674000024795532, 4.1427998542785645, 0.03530000150203705, 1.1032999753952026, 4.786200046539307, 0.062199998646974564, -0.13109999895095825, 4.029900074005127, 0.05640000104904175, -1.3006999492645264, 2.6379001140594482, 0.02889999933540821, -1.2369999885559082, 2.2802000045776367, -0.029500000178813934, 2.1542000770568848, 4.726099967956543, 0.039000000804662704, 2.021699905395508, 5.872399806976318, 0.08669999986886978, -0.18219999969005585, 4.526400089263916, 0.07500000298023224, -2.268199920654297, 2.08240008354187, 0.030799999833106995, -2.1789000034332275, -0.35440000891685486, -1.945199966430664, -0.02160000056028366, 0.6557999849319458, -2.913100004196167, 0.017400000244379044, 0.3474999964237213, -4.271200180053711, -0.05270000174641609, -0.9781000018119812, -4.6844000816345215, -0.1518000066280365, -1.99399995803833, -3.731800079345703, -0.18250000476837158, -1.6859999895095825, -2.3742001056671143, -0.1216999962925911, 1.7075999975204468, -2.6277999877929688, 0.10700000077486038, 1.1471999883651733, -5.008399963378906, -0.026399999856948853, -1.219599962234497, -5.743599891662598, -0.20360000431537628, -3.0322999954223633, -4.047900199890137, -0.25609999895095825, -2.5132999420166016, -1.659999966621399, -0.1551000028848648, -0.3434000015258789, 0.4025000035762787, 1.9057999849319458, -0.7365000247955322, -0.5637999773025513, 2.838900089263916, -1.0157999992370605, -0.210999995470047, 4.158599853515625, -0.8953999876976013, 1.1133999824523926, 4.570199966430664, -0.4961000084877014, 2.083699941635132, 3.654099941253662, -0.2257000058889389, 1.733299970626831, 2.33270001411438, -0.8295999765396118, -1.6160999536514282, 2.55679988861084, -1.3252999782562256, -0.975600004196167, 4.868000030517578, -1.1097999811172485, 1.388800024986267, 5.600200176239014, -0.39579999446868896, 3.1198999881744385, 3.969899892807007, 0.07999999821186066, 2.5267999172210693, 1.645400047302246 ]

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

408.3584

null

KRZ1973

kJ/mol

null

1.3

PW91D

D

460.763

kJ/mol

MOPAC_4417/PM7_reference

Triphenylbismuth

4,417

0

1

c1ccc(cc1)[Bi](c1ccccc1)c1ccccc1

3.1.0

c1ccc([Bi](c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3

20240905

[ "PM7" ]

Triphenylbismuth H=138.6 HR=C&P1970 I=7.45 IR=LLNBS82

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

[ 83, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2727999687194824, 0, 0, 2.9544999599456787, 0, 1.2122000455856323, 4.351099967956543, 0.0203000009059906, 1.2238999605178833, 5.061200141906738, 0.04360000044107437, 0.025699999183416367, 4.372900009155273, 0.04479999840259552, -1.1856000423431396, 2.9767000675201416, 0.020899999886751175, -1.198799967765808, 2.433199882507324, -0.02290000021457672, 2.168100118637085, 4.884300231933594, 0.014600000344216824, 2.1710000038146973, 6.147799968719482, 0.05779999867081642, 0.03590000048279762, 4.922699928283691, 0.0608999989926815, -2.123300075531006, 2.468100070953369, 0.012799999676644802, -2.164099931716919, -0.17649999260902405, -1.9595999717712402, 1.1368999481201172, -0.6843000054359436, -3.1006999015808105, 0.5267999768257141, -0.8062999844551086, -4.2846999168396, 1.257099986076355, -0.41819998621940613, -4.325300216674805, 2.5945000648498535, 0.09000000357627869, -3.1789000034332275, 3.2009999752044678, 0.20990000665187836, -1.9931000471115112, 2.4728000164031982, -0.9918000102043152, -3.103800058364868, -0.5202000141143799, -1.2035000324249268, -5.176599979400635, 0.7789000272750854, -0.510699987411499, -5.247399806976318, 3.1619999408721924, 0.396699994802475, -3.2070000171661377, 4.2434000968933105, 0.6121000051498413, -1.1180000305175781, 2.981300115585327, -0.18549999594688416, -0.9337000250816345, -2.059999942779541, -1.0958000421524048, -0.3790000081062317, -2.953399896621704, -1.2331000566482544, -0.9240999817848206, -4.232399940490723, -0.4625000059604645, -2.0201001167297363, -4.613800048828125, 0.44830000400543213, -2.5713000297546387, -3.7147998809814453, 0.5870000123977661, -2.0271999835968018, -2.4363999366760254, -1.7164000272750854, 0.47690001130104065, -2.6910998821258545, -1.943600058555603, -0.49140000343322754, -4.931600093841553, -0.5712000131607056, -2.442500114440918, -5.609000205993652, 1.0520000457763672, -3.4267001152038574, -4.007800102233887, 1.3091000318527222, -2.478800058364868, -1.753100037574768 ]

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

579.9024

null

C&P1970

kJ/mol

7.45

null

LLNBS82

eV

null

557.907112

kJ/mol

MOPAC_4418/PM7_reference

Triphenylborane

4,418

0

1

c1ccc(cc1)B(c1ccccc1)c1ccccc1

3.1.0

c1ccc(B(c2ccccc2)c2ccccc2)cc1

2024.03.5

B(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

20240905

[ "PM7" ]

Triphenylborane H=63.9 HR=PW91D

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

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

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

[ 0, 0, 0, 1.3940999507904053, 0, 0, 2.091099977493286, 0, 1.2074999809265137, 1.3912999629974365, -0.019500000402331352, 2.414099931716919, -0.003700000001117587, -0.03020000085234642, 2.4142000675201416, -0.6990000009536743, -0.010499999858438969, 1.2060999870300293, 2.1686999797821045, -0.0284000001847744, 3.7639999389648438, 1.6335999965667725, -0.8633000254631042, 4.9653000831604, 1.0404000282287598, -2.1059000492095947, 4.741000175476074, 0.5702000260353088, -2.8559999465942383, 5.817999839782715, 0.6761000156402588, -2.3559000492095947, 7.114999771118164, 1.2604000568389893, -1.1098999977111816, 7.337699890136719, 1.7476999759674072, -0.36629998683929443, 6.263899803161621, 3.479599952697754, 0.7993000149726868, 3.9137001037597656, 3.589200019836426, 2.0471999645233154, 3.2995998859405518, 4.758999824523926, 2.7920000553131104, 3.4430999755859375, 5.8242998123168945, 2.2811999320983887, 4.18310022354126, 5.717899799346924, 1.0298999547958374, 4.788300037384033, 4.541900157928467, 0.29190000891685486, 4.662499904632568, -0.5429999828338623, 0.007699999958276749, -0.9423999786376953, 1.9378999471664429, 0.005200000014156103, -0.9413999915122986, 3.1816000938415527, 0.013100000098347664, 1.1966999769210815, -0.5600000023841858, -0.051899999380111694, 3.3519999980926514, -1.7862999439239502, -0.008799999952316284, 1.2044999599456787, 0.9412000179290771, -2.5006000995635986, 3.7291998863220215, 0.11649999767541885, -3.828900098800659, 5.645599842071533, 0.30230000615119934, -2.9384000301361084, 7.953999996185303, 1.3401000499725342, -0.7195000052452087, 8.349300384521484, 2.2142999172210693, 0.6015999913215637, 6.450200080871582, 2.766700029373169, 2.450200080871582, 2.7077999114990234, 4.841899871826172, 3.7690999507904053, 2.973599910736084, 6.739299774169922, 2.8596999645233154, 4.288400173187256, 6.55019998550415, 0.6313999891281128, 5.36329984664917, 4.463799953460693, -0.6800000071525574, 5.151199817657471 ]

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

267.3576

null

PW91D

kJ/mol

null

239.487976

kJ/mol

MOPAC_4419/PM7_reference

Triphenylphosphine

4,419

0

1

c1ccc(cc1)P(c1ccccc1)c1ccccc1

3.1.0

c1ccc(P(c2ccccc2)c2ccccc2)cc1

2024.03.5

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

20240905

[ "GEO-OK", "PM7" ]

Triphenylphosphine H=78.5 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.391700029373169, 0, 0, 2.098099946975708, 0, 1.2021000385284424, 1.4019999504089355, 0.0034000000450760126, 2.4207000732421875, -0.004900000058114529, 0.014999999664723873, 2.419100046157837, -0.6933000087738037, 0.004000000189989805, 1.207900047302246, 2.268699884414673, 0.0502999983727932, 4.06879997253418, 4.07859992980957, 0.2782999873161316, 3.690700054168701, 4.530200004577637, 1.580399990081787, 3.409899950027466, 5.8796000480651855, 1.7991000413894653, 3.1380999088287354, 6.785299777984619, 0.7416999936103821, 3.1577000617980957, 6.341700077056885, -0.5454000234603882, 3.447999954223633, 4.994200229644775, -0.7857000231742859, 3.711899995803833, 2.1084001064300537, -1.6622999906539917, 4.783999919891357, 1.56850004196167, -2.7363998889923096, 4.059800148010254, 1.4471999406814575, -3.9876999855041504, 4.662499904632568, 1.863700032234192, -4.18120002746582, 5.976399898529053, 2.398200035095215, -3.1166999340057373, 6.6981000900268555, 2.515700101852417, -1.8559999465942383, 6.116600036621094, -0.5461999773979187, -0.0006000000284984708, -0.9424999952316284, 1.9365999698638916, -0.0015999999595806003, -0.9431999921798706, 3.1923999786376953, -0.006000000052154064, 1.1481000185012817, -0.5989999771118164, 0.03579999879002571, 3.3422000408172607, -1.7827999591827393, 0.005799999926239252, 1.2094999551773071, 3.8608999252319336, 2.4507999420166016, 3.3963000774383545, 6.225800037384033, 2.8078999519348145, 2.9154999256134033, 7.839200019836426, 0.9218999743461609, 2.9488000869750977, 7.048699855804443, -1.373900055885315, 3.4681999683380127, 4.693999767303467, -1.817199945449829, 3.9270999431610107, 1.2344000339508057, -2.6382999420166016, 3.020900011062622, 1.0252000093460083, -4.817399978637695, 4.096799850463867, 1.7692999839782715, -5.162099838256836, 6.440499782562256, 2.7219998836517334, -3.265899896621704, 7.72760009765625, 2.927299976348877, -1.0472999811172485, 6.7347002029418945 ]

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

328.444

null

C&P1970

kJ/mol

null

305.289744

kJ/mol

MOPAC_4420/PM7_reference

Triphenylstibine

4,420

0

1

c1ccc(cc1)[Sb](c1ccccc1)c1ccccc1

3.1.0

c1ccc([Sb](c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3

20240905

[ "PM7" ]

Triphenylstibine H=104.1 HR=KRZ1973 I=8.08 IR=LLNBS82

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

[ 51, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.18149995803833, 0, 0, 2.938999891281128, 0, 1.1787999868392944, 4.334199905395508, 0.03590000048279762, 1.1273000240325928, 4.991499900817871, 0.06859999895095825, -0.09889999777078629, 4.249499797821045, 0.05990000069141388, -1.2767000198364258, 2.8543999195098877, 0.022299999371170998, -1.2312999963760376, 2.486799955368042, -0.022199999541044235, 2.1793999671936035, 4.907599925994873, 0.039900001138448715, 2.0520999431610107, 6.0782999992370605, 0.09920000284910202, -0.13689999282360077, 4.7581000328063965, 0.08190000057220459, -2.2379000186920166, 2.3362998962402344, 0.012000000104308128, -2.1988000869750977, -0.18960000574588776, 0.10899999737739563, 2.1700000762939453, -0.43309998512268066, 1.3128000497817993, 2.8443000316619873, -0.5156000256538391, 1.3424999713897705, 4.23829984664917, -0.3580999970436096, 0.17350000143051147, 4.9766998291015625, -0.1234000027179718, -1.0297000408172607, 4.3165998458862305, -0.04390000179409981, -1.0663000345230103, 2.923099994659424, -0.5648999810218811, 2.2720999717712402, 2.325900077819824, -0.7032999992370605, 2.286099910736084, 4.746600151062012, -0.4196999967098236, 0.19910000264644623, 6.0625, -0.002199999988079071, -1.9467999935150146, 4.888700008392334, 0.1347000002861023, -2.0504000186920166, 2.471400022506714, -0.18440000712871552, 2.1510000228881836, -0.3109000027179718, 0.91839998960495, 3.014400005340576, -0.2556000053882599, 0.751800000667572, 4.391300201416016, -0.4162999987602234, -0.5149000287055969, 4.924699783325195, -0.6366999745368958, -1.6161999702453613, 4.076000213623047, -0.7008000016212463, -1.455299973487854, 2.6975998878479004, -0.5426999926567078, 1.9450000524520874, 2.662100076675415, -0.08590000122785568, 1.617799997329712, 5.048399925231934, -0.36820000410079956, -0.6430000066757202, 5.998000144958496, -0.7597000002861023, -2.6077001094818115, 4.486999988555908, -0.8758999705314636, -2.3666999340057373, 2.0901999473571777, -0.6121000051498413 ]

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

435.5544

null

KRZ1973

kJ/mol

8.08

null

LLNBS82

eV

null

427.93952

kJ/mol

MOPAC_4421/PM7_reference

Triphenylthioborane

4,421

0

1

c1ccc(cc1)SB(Sc1ccccc1)Sc1ccccc1

3.1.0

c1ccc(SB(Sc2ccccc2)Sc2ccccc2)cc1

2024.03.5

B(SC1=CC=CC=C1)(SC2=CC=CC=C2)SC3=CC=CC=C3

20240905

[ "PM7" ]

Triphenylthioborane H=46.3 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.3937000036239624, 0, 0, 2.093100070953369, 0, 1.205899953842163, 1.388700008392334, -0.002199999988079071, 2.408799886703491, -0.005400000140070915, -0.004900000058114529, 2.415800094604492, -0.6980000138282776, -0.0020000000949949026, 1.2065999507904053, 2.296799898147583, -0.14319999516010284, 3.920099973678589, 1.9779000282287598, 1.3216999769210815, 4.939499855041504, 2.27239990234375, 2.588900089263916, 7.482900142669678, 1.2864999771118164, 3.16759991645813, 2.772200107574463, 3.369800090789795, 3.446700096130371, 7.528900146484375, 3.2625999450683594, 4.662199974060059, 8.202799797058105, 2.0648000240325928, 5.014999866485596, 8.822500228881836, 0.9714000225067139, 4.151800155639648, 8.772500038146973, 1.0719000101089478, 2.934499979019165, 8.100600242614746, 0.05090000107884407, 3.3564000129699707, 2.155600070953369, 0.00139999995008111, 3.628000020980835, 0.7890999913215637, 1.1791000366210938, 3.7054998874664307, 0.04800000041723251, 2.4110000133514404, 3.5165998935699463, 0.6725999712944031, 2.4691998958587646, 3.248500108718872, 2.039099931716919, 2.421999931335449, 1.013100028038025, 6.681300163269043, 1.333299994468689, 2.959700107574463, 4.528600215911865, -0.5440000295639038, 0.0027000000700354576, -0.9430999755859375, 1.9391000270843506, 0.0026000000070780516, -0.9419000148773193, 3.1842000484466553, 0.002899999963119626, 1.1900999546051025, -0.5673999786376953, -0.01489999983459711, 3.351099967956543, -1.7865999937057495, -0.0035000001080334187, 1.2057000398635864, 4.311399936676025, 3.1867001056671143, 7.042500019073486, 4.113999843597412, 5.338799953460693, 8.23900032043457, 1.982100009918213, 5.96750020980835, 9.343000411987305, 0.03550000116229057, 4.430099964141846, 9.252599716186523, 0.20569999516010284, 2.271699905395508, 8.06470012664795, -0.8791000247001648, 3.2962000370025635, 2.723400115966797, -0.9603000283241272, 3.776900053024292, 0.30169999599456787, 1.1370999813079834, 3.9138998985290527, -1.019700050354004, 3.3304998874664307, 3.5804998874664307, 0.09359999746084213, 3.4414000511169434, 3.111599922180176, 2.5151000022888184 ]

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

193.7192

null

C&P1970

kJ/mol

null

155.757768

kJ/mol

MOPAC_4422/PM7_reference

Tripropylborane

4,422

0

1

CCCB(CCC)CCC

3.1.0

CCCB(CCC)CCC

2024.03.5

B(CCC)(CCC)CCC

20240905

[ "PM7" ]

Tripropylborane H=-56.6 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, 30, 31 ]

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

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

[ 0, 0, 0, 1.5256999731063843, 0, 0, 2.212899923324585, 0, 1.4395999908447266, 3.725600004196167, 0.5192999839782715, 1.5233999490737915, 3.688999891281128, 1.9943000078201294, 1.9325000047683716, 5.111100196838379, 2.5529000759124756, 2.0469000339508057, 3.1651999950408936, 2.1214001178741455, 2.9007999897003174, 3.1173999309539795, 2.591399908065796, 1.1948000192642212, 4.235499858856201, 0.39879998564720154, 0.5532000064849854, 4.3018999099731445, -0.07490000128746033, 2.2523000240325928, 1.432800054550171, -0.5374000072479248, 2.716900110244751, 1.9149999618530273, -0.9031999707221985, -0.5138999819755554, 1.9075000286102295, 0.8607000112533569, -0.5809000134468079, -0.570900022983551, 1.3697999715805054, 0.37610000371932983, -0.39800000190734863, -0.7754999995231628, 0.6822999715805054, -0.3684000074863434, -0.2840000092983246, -1.007099986076355, 2.265700101852417, -0.6621999740600586, 3.9885001182556152, 0.9807000160217285, -1.5140999555587769, 2.454400062561035, 0.576200008392334, 0.14810000360012054, 2.8814001083374023, 1.398800015449524, -1.1382999420166016, 5.158999919891357, 2.7332000732421875, 0.30820000171661377, 4.246300220489502, 3.103100061416626, -1.3703999519348145, 3.8362998962402344, 5.100299835205078, 3.6080000400543213, 2.339900016784668, 5.646100044250488, 2.478600025177002, 1.093999981880188, 5.6946001052856445, 2.0065999031066895, 2.7960000038146973, -1.6657999753952026, 1.3625999689102173, 0.35040000081062317, -0.2287999987602234, 2.1475000381469727, -0.3154999911785126, -0.2687999904155731, 1.673200011253357, 1.3839999437332153, 1.990399956703186, -1.2376999855041504, 6.074999809265137, 0.9469000101089478, -2.113600015640259, 4.949399948120117, 0.5855000019073486, -0.4343999922275543, 5.364799976348877 ]

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

-236.8144

null

KRZ1973

kJ/mol

null

-236.935736

kJ/mol

MOPAC_4423/PM7_reference

Tris(diethylamino)phosphine

4,423

0

1

CCN(P(N(CC)CC)N(CC)CC)CC

3.1.0

CCN(CC)P(N(CC)CC)N(CC)CC

2024.03.5

CCN(CC)P(N(CC)CC)N(CC)CC

20240905

[ "PM7" ]

Tris(diethylamino)phosphine H=-54.7 HR=C&P1970

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

[ 15, 7, 7, 7, 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 ]

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

[ 0, 0, 0, 1.7511999607086182, 0, 0, -0.6062999963760376, 0, -1.642799973487854, -0.607699990272522, -1.4235999584197998, 0.8245000243186951, 2.41129994392395, 1.3252999782562256, -0.2651999890804291, 2.312700033187866, 1.9240000247955322, -1.677299976348877, 2.6475000381469727, -1.1374000310897827, -0.3490000069141388, 3.129499912261963, -1.2518999576568604, -1.8001999855041504, -0.3517000079154968, -1.0857000350952148, -2.6389999389648438, 0.050700001418590546, -0.42829999327659607, -3.970599889755249, -1.9830000400543213, 0.588699996471405, -1.8380999565124512, -1.8279999494552612, 2.014699935913086, -2.395699977874756, -0.9133999943733215, -2.740799903869629, 0.19820000231266022, 0.23489999771118164, -3.6833999156951904, -0.18330000340938568, -0.29269999265670776, -1.5476000308990479, 2.2850000858306885, 1.0786000490188599, -2.109299898147583, 2.6854000091552734, 3.4888999462127686, 1.1854000091552734, -0.004000000189989805, 2.018699884414673, 2.0722999572753906, 0.47200000286102295, 2.9909000396728516, 2.7764999866485596, -1.7795000076293945, 1.2991000413894653, 2.2862000465393066, -1.9005000591278076, 2.56030011177063, 1.1962000131607056, -2.4549999237060547, 2.1863999366760254, -2.1013998985290527, -0.037300001829862595, 3.54259991645813, -1.016800045967102, 0.31619998812675476, 3.683500051498413, -2.1847000122070312, -1.9495999813079834, 3.7959001064300537, -0.42399999499320984, -2.067199945449829, 2.299999952316284, -1.2422000169754028, -2.5155999660491943, -1.2510000467300415, -1.7259999513626099, -2.7904999256134033, 0.4611999988555908, -1.776900053024292, -2.3213999271392822, 0.41589999198913574, -1.1754000186920166, -4.680699825286865, 0.8449000120162964, 0.31349998712539673, -3.8132998943328857, -0.7930999994277954, 0.09830000251531601, -4.428699970245361, -2.609499931335449, 0.6201000213623047, -0.9164999723434448, -2.5552000999450684, -0.0364999994635582, -2.560499906539917, -2.789299964904785, 2.4005000591278076, -2.7451000213623047, -1.1167999505996704, 2.0404999256134033, -3.2290000915527344, -1.4452999830245972, 2.7046000957489014, -1.6328999996185303, -1.5535999536514282, -2.5701000690460205, -0.7009000182151794, -1.5779999494552612, -3.2701001167297363, 0.9290000200271606, -0.15919999778270721, -4.662799835205078, -0.4794999957084656, 0.9228000044822693, -3.8478000164031982, 0.6539999842643738, 0.8224999904632568, -3.3066999912261963, -1.027899980545044, -1.0942000150680542, -2.203700065612793, 2.7081000804901123, -0.4323999881744385, -0.5525000095367432, 2.7822999954223633, 1.1369999647140503, -2.229099988937378, 3.772599935531616, 1.8969999551773071, -1.437399983406067, 2.393899917602539, 1.2731000185012817, -3.0852999687194824, 2.231800079345703 ]

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

-228.8648

null

C&P1970

kJ/mol

null

-198.417832

kJ/mol

MOPAC_4424/PM7_reference

Trisdimethylaminoborane

4,424

0

1

CN(B(N(C)C)N(C)C)C

3.1.0

CN(C)B(N(C)C)N(C)C

2024.03.5

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

20240905

[ "PM7" ]

Trisdimethylaminoborane H=-65.9 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.4172999858856201, 0, 0, 2.2248001098632812, 0, 1.2130000591278076, -0.6873000264167786, 0.1657000035047531, -1.2968000173568726, -0.6912999749183655, -0.16300000250339508, 1.2928999662399292, 2.2197000980377197, -0.02070000022649765, -1.2166999578475952, -2.0137999057769775, -0.421099990606308, -1.4749000072479248, -0.5364000201225281, 1.4226000308990479, -2.0283000469207764, -2.012500047683716, 0.4348999857902527, 1.4716999530792236, -0.5472000241279602, -1.4168000221252441, 2.030900001525879, -2.843100070953369, 0.2572999894618988, -1.212399959564209, -2.1187000274658203, -1.3402999639511108, -0.8733000159263611, -2.1379001140594482, -0.7149999737739563, -2.5346999168395996, -0.6205999851226807, 1.23580002784729, -3.1147000789642334, -1.2963999509811401, 2.1747000217437744, -1.7509000301361084, 0.45179998874664307, 1.8765000104904175, -1.844499945640564, -2.107100009918213, 1.357699990272522, 0.8734999895095825, -2.8469998836517334, -0.23489999771118164, 1.2034000158309937, -2.137700080871582, 0.7257000207901001, 2.5320000648498535, 0.43959999084472656, -1.8753999471664429, 1.8514000177383423, -0.6345000267028809, -1.2266000509262085, 3.1161000728607178, -1.3099000453948975, -2.166100025177002, 1.7523000240325928, 1.621000051498413, -0.36579999327659607, -2.0836000442504883, 2.613100051879883, 0.9833999872207642, -1.4571000337600708, 3.07450008392334, -0.713699996471405, -1.1229000091552734, 1.6252000331878662, 0.31150001287460327, 2.0917999744415283, 2.6387999057769775, -1.0023000240325928, 1.4241000413894653, 3.0653998851776123, 0.7124000191688538, 1.1332999467849731 ]

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

-275.7256

null

C&P1970

kJ/mol

null

-243.75984

kJ/mol

MOPAC_4425/PM7_reference

Trisilane

4,425

0

1

[SiH3][SiH2][SiH3]

3.1.0

[SiH3][SiH2][SiH3]

2024.03.5

[SiH3][SiH2][SiH3]

20240905

[ "SHIFT=300", "SYMMETRY", "PM7" ]

Trisilane H=28.9 HR=WEPS1982

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

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

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

[ 0, 0, 0, 2.2079999446868896, 0, 0, 3.1696999073028564, 0, 1.9875999689102173, 4.077300071716309, 1.138100028038025, 2.1357998847961426, 2.1740000247955322, 0.08320000022649765, 3.0566000938415527, 3.9488000869750977, -1.2206000089645386, 2.197999954223633, -0.5286999940872192, 1.1749999523162842, 0.6934999823570251, -0.5286999940872192, -1.1907999515533447, 0.6660000085830688, -0.5286999940872192, 0.016100000590085983, -1.364300012588501, 2.6693999767303467, -1.1793999671936035, -0.753000020980835, 2.661400079727173, 1.1849000453948975, -0.7491000294685364 ]

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

120.9176

null

WEPS1982

kJ/mol

null

115.139496

kJ/mol

MOPAC_4426/PM7_reference

Tropolone

4,426

0

1

Oc1cccccc1=O

3.1.0

O=c1cccccc1O

2024.03.5

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

20240905

[ "PM7" ]

Tropolone H=-37.2 HR=NIST

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

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

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

[ -0.025699999183416367, -0.023000000044703484, 0.034299999475479126, 1.430899977684021, -0.08749999850988388, 0.3815999925136566, 2.333899974822998, 0.9107999801635742, 0.29789999127388, 2.0350000858306885, 2.2688000202178955, -0.06459999829530716, 0.855400025844574, 2.9091999530792236, 0.07900000363588333, -0.36480000615119934, 2.3743999004364014, 0.6342999935150146, -0.7608000040054321, 1.09089994430542, 0.6366999745368958, -0.5361999869346619, -0.8575000166893005, -0.6682999730110168, 1.7417999505996704, -1.3401999473571777, 0.7781000137329102, 3.388000011444092, 0.7026000022888184, 0.49869999289512634, 2.8919999599456787, 2.8289999961853027, -0.4643000066280365, 0.7922000288963318, 3.963900089263916, -0.21400000154972076, -1.0298999547958374, 3.132999897003174, 1.0746999979019165, -1.7238999605178833, 0.7960000038146973, 1.0648000240325928, 2.7002999782562256, -1.4365999698638916, 1.017799973487854 ]

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

-155.6448

null

NIST

kJ/mol

null

-131.009408

kJ/mol

MOPAC_4427/PM7_reference

Tropylium, cation

4,427

1

C1=CC=CC=[CH+][CH]1

3.1.0

C1=CC=C[CH-]C=C1

2024.03.5

C1=CC=C[CH]C=C1

20240905

[ "CHARGE=1", "PM7" ]

Tropylium, cation H=209 HR=VDHV1969

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

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

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

[ 0, 0, 0, 2.5078999996185303, 0, 0, 2.8173000812530518, 0, 1.3562999963760376, 1.253999948501587, 0, -0.6025999784469604, -0.3091000020503998, 0.00019999999494757503, 1.3560999631881714, 0.5587000250816345, 0.0003000000142492354, 2.4433000087738037, 1.9498000144958496, 0.00009999999747378752, 2.4439001083374023, 2.4335999488830566, 0.00009999999747378752, 3.4472999572753906, 3.3780999183654785, 0, -0.6948999762535095, 1.2533999681472778, -0.00009999999747378752, -1.716599941253662, 0.0754999965429306, 0.0006000000284984708, 3.446899890899658, -0.8700000047683716, -0.00009999999747378752, -0.6951000094413757, -1.3949999809265137, 0.0003000000142492354, 1.6043000221252441, 3.9031999111175537, -0.00009999999747378752, 1.6045000553131104 ]

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

874.456

null

VDHV1969

kJ/mol

null

913.823256

kJ/mol

MOPAC_4428/PM7_reference

Tryptophan

4,428

0

1

OC(=O)C(Cc1c[nH]c2c1cccc2)N

3.1.0

NC(Cc1c[nH]c2ccccc12)C(=O)O

2024.03.5

C(C(C(=O)O)N)C1=CNC2=CC=CC=C12

20240905

[ "PM7" ]

Tryptophan HR=PW91D H=-51.6

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

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

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

[ 0.06520000100135803, -0.06970000267028809, 0.14890000224113464, 1.4628000259399414, -0.08380000293254852, 0.08100000023841858, 2.1703999042510986, 1.1578999757766724, 0.009399999864399433, 1.506700038909912, 2.3928000926971436, -0.0024999999441206455, 0.12700000405311584, 2.365999937057495, 0.062300000339746475, -0.5861999988555908, 1.1492999792099, 0.13940000534057617, 3.5341999530792236, 0.8719000220298767, -0.04149999842047691, 2.453900098800659, -1.1261999607086182, 0.07159999758005142, 3.696500062942505, -0.515500009059906, -0.002400000113993883, 2.1823999881744385, -2.573699951171875, 0.14499999582767487, 2.252700090408325, -3.0687999725341797, 1.6123000383377075, 1.0743000507354736, -2.4748001098632812, 2.3684000968933105, -0.09449999779462814, -2.6877999305725098, 2.183000087738037, 1.5033999681472778, -1.6210999488830566, 3.3248000144958496, -0.4875999987125397, -1.0068999528884888, 0.21780000627040863, 2.0573999881744385, 3.3241000175476074, -0.060100000351667404, -0.4332999885082245, 3.3004000186920166, 0.05480000004172325, -1.6723999977111816, 1.18340003490448, 0.19249999523162842, 0.7699000239372253, -1.1881999969482422, 3.8287999629974365, 2.1352999210357666, -4.526000022888184, 1.7624000310897827, 3.2195000648498535, -2.740499973297119, 2.0836000442504883, 2.8938000202178955, -5.017099857330322, 1.3214000463485718, 1.2546000480651855, -4.882999897003174, 1.420699954032898, 4.264500141143799, 1.541200041770935, -0.08309999853372574, 4.673099994659424, -0.9605000019073486, -0.030300000682473183, 2.906399965286255, -3.1435999870300293, -0.47279998660087585, 1.1819000244140625, -2.804800033569336, -0.2847999930381775 ]

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

-215.8944

null

PW91D

kJ/mol

null

-218.312752

kJ/mol

MOPAC_4429/PM7_reference

Tungsten hexacarbonyl

4,429

0

1

[O][C][W]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[W]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "SHIFT=50", "SYMMETRY", "PM7" ]

Tungsten hexacarbonyl H=-211.3 HR=NIST I=6.785 IR=PW91D

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

[ 74, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "W", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0862998962402344, 0, 0, 0, 0, -2.0862998962402344, 0, 0, 2.0862998962402344, -2.0862998962402344, 0, 0, 0, -2.0862998962402344, 0, 0, 2.0862998962402344, 0, 3.238600015640259, 0, 0, 0, 0, 3.238600015640259, -3.238600015640259, 0, 0, 0, -3.238600015640259, 0, 0, 3.238600015640259, 0, 0, 0, -3.238600015640259 ]

[ 1, 3, 1, 1, 5, 1, 1, 6, 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 ]

-884.0792

null

NIST

kJ/mol

6.785

null

PW91D

eV

null

-870.953992

kJ/mol

MOPAC_4430/PM7_reference

Tungsten hexachloride

4,430

0

1

Cl[W](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[W](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[W](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "SHIFT=50", "SYMMETRY", "PM7" ]

Tungsten hexachloride H=-118 HR=NIST I=8.198 IR=PW91D

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

[ 74, 17, 17, 17, 17, 17, 17 ]

[ "W", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.326900005340576, 0, 0, 0, 0, -2.326900005340576, 0, 0, 2.326900005340576, -2.326900005340576, 0, 0, 0, -2.326900005340576, 0, 0, 2.326900005340576, 0 ]

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

-493.712

null

NIST

kJ/mol

8.198

null

PW91D

eV

null

-312.599192

kJ/mol

MOPAC_4431/PM7_reference

Tungsten hexafluoride

4,431

0

1

F[W](F)(F)(F)(F)F

3.1.0

F[W](F)(F)(F)(F)F

2024.03.5

F[W](F)(F)(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Tungsten hexafluoride H=-376.5 HR=PW91D S=81.53 CP=28.44

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

[ 74, 9, 9, 9, 9, 9, 9 ]

[ "W", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8309999704360962, 0, 0, 0, 0, -1.8309999704360962, 0, 0, 1.8309999704360962, -1.8309999704360962, 0, 0, 0, -1.8309999704360962, 0, 0, 1.8309999704360962, 0 ]

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

-1,575.276

null

PW91D

kJ/mol

null

341.12152

J/mol/K

118.99296

J/mol/K

null

-1,587.752688

kJ/mol

MOPAC_4432/PM7_reference

Tungsten trioxide

4,432

0

1

[O][W](=O)[O]

3.1.0

O=[W]([O-])[O-]

2024.03.5

O=[W]([O])[O]

20240905

[ "SHIFT=10", "PM7" ]

Tungsten trioxide H=-70 HR=NIST

[ 1, 2, 3, 4 ]

[ 74, 8, 8, 8 ]

[ "W", "O", "O", "O" ]

[ 0, 0, 0, 1.7437000274658203, 0, 0, -0.873199999332428, 0, -1.5092999935150146, -0.8708999752998352, -0.009100000374019146, 1.5103000402450562 ]

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

-292.88

null

NIST

kJ/mol

null

-483.94236

kJ/mol

MOPAC_4433/PM7_reference

Tungsten(I) bromide

4,433

0

6

Br[W]

3.1.0

Br[W]

2024.03.5

Br[W]

20240905

[ "FIELD=(0.01,0.2,0.1)", "UHF", "MS=2.5", "PM7" ]

Tungsten(I) bromide I=5.47 IR=PW91D D=2.85 DR=PW91D H=101.3 HR=PW91D

[ 1, 2 ]

[ 74, 35 ]

[ "W", "Br" ]

[ 0, 0, 0, 2.377000093460083, 0, 0 ]

[ 1, 2, 1 ]

423.8392

null

PW91D

kJ/mol

5.47

null

PW91D

eV

null

2.85

PW91D

D

480.373408

kJ/mol

MOPAC_4434/PM7_reference

Tungsten(I) chloride

4,434

0

2

Cl[W]

3.1.0

Cl[W]

2024.03.5

Cl[W]

20240905

[ "PM7" ]

Tungsten(I) chloride I=5.56 IR=PW91D D=2.99 DR=PW91D

[ 1, 2 ]

[ 74, 17 ]

[ "W", "Cl" ]

[ 0, 0, 0, 2.3166000843048096, 0, 0 ]

[ 1, 2, 1 ]

null

5.56

null

PW91D

eV

null

2.99

PW91D

D

811.997248

kJ/mol

MOPAC_4435/PM7_reference

Tungsten(I) fluoride

4,435

0

2

F[W]

3.1.0

F[W]

2024.03.5

F[W]

20240905

[ "PULAY", "PM7" ]

Tungsten(I) fluoride I=5.72 IR=PW91D D=2.78 DR=PW91D

[ 1, 2 ]

[ 74, 9 ]

[ "W", "F" ]

[ 0, 0, 0, 2.091599941253662, 0, 0 ]

[ 1, 2, 1 ]

null

5.72

null

PW91D

eV

null

2.78

PW91D

D

1,516.415488

kJ/mol

MOPAC_4436/PM7_reference

Tungsten(I) iodide

4,436

0

2

I[W]

3.1.0

I[W]

2024.03.5

I[W]

20240905

[ "PM7" ]

Tungsten(I) iodide I=5.36 IR=PW91D D=2.75 DR=PW91D

[ 1, 2 ]

[ 74, 53 ]

[ "W", "I" ]

[ 0, 0, 0, 2.812299966812134, 0, 0 ]

[ 1, 2, 1 ]

null

5.36

null

PW91D

eV

null

2.75

PW91D

D

860.715744

kJ/mol

MOPAC_4437/PM7_reference

Tungsten(V) pentafluoride

4,437

0

2

F[W](F)(F)(F)F

3.1.0

F[W](F)(F)(F)F

2024.03.5

F[W](F)(F)(F)F

20240905

[ "PM7" ]

Tungsten(V) pentafluoride D=2.096 DR=PW91D I=7.260 IR=PW91D

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

[ 74, 9, 9, 9, 9, 9 ]

[ "W", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8135000467300415, 0, 0, -0.12240000069141388, 0, -1.7812999486923218, 0.0012000000569969416, -1.8032000064849854, 0.1898999959230423, -1.7963999509811401, 0.02539999969303608, 0.24729999899864197, 0.02410000003874302, 1.8039000034332275, 0.18479999899864197 ]

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

null

7.26

null

PW91D

eV

null

2.096

PW91D

D

-1,107.663792

kJ/mol

MOPAC_4438/PM7_reference

Tungsten(VI) dibromide dioxide

4,438

0

1

[O][W](Br)(Br)[O]

3.1.0

[O-][W]([O-])(Br)Br

2024.03.5

[O][W]([O])(Br)Br

20240905

[ "PULAY", "PM7" ]

Tungsten(VI) dibromide dioxide I=7.87 IR=PW91D D=2.52 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 35, 8, 8, 35 ]

[ "W", "Br", "O", "O", "Br" ]

[ 0, 0, 0, 2.4191999435424805, 0, 0, -0.5327000021934509, 0, -1.6674000024795532, -0.5320000052452087, -1.19159996509552, 1.1664999723434448, -0.4544000029563904, 2.189300060272217, 0.9205999970436096 ]

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

null

7.87

null

PW91D

eV

null

2.52

PW91D

D

-454.604152

kJ/mol

MOPAC_4439/PM7_reference

Tungsten(VI) dichloride dioxide

4,439

0

1

[O][W](Cl)(Cl)[O]

3.1.0

[O-][W]([O-])(Cl)Cl

2024.03.5

[O][W]([O])(Cl)Cl

20240905

[ "PM7" ]

Tungsten(VI) dichloride dioxide I=8.19 IR=PW91D D=1.87 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 17, 8, 8, 17 ]

[ "W", "Cl", "O", "O", "Cl" ]

[ 0, 0, 0, 2.2881999015808105, 0, 0, -0.5386000275611877, 0, -1.6628999710083008, -0.5393999814987183, -1.177899956703186, 1.1735999584197998, -0.3756999969482422, 2.0815000534057617, 0.8662999868392944 ]

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

null

8.19

null

PW91D

eV

null

1.87

PW91D

D

-454.227592

kJ/mol

MOPAC_4440/PM7_reference

Tungsten(VI) difluoride dioxide

4,440

0

1

[O][W](F)(F)[O]

3.1.0

[O-][W]([O-])(F)F

2024.03.5

[O][W]([O])(F)F

20240905

[ "PM7" ]

Tungsten(VI) difluoride dioxide I=8.47 IR=PW91D D=1.12 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 9, 8, 8, 9 ]

[ "W", "F", "O", "O", "F" ]

[ 0, 0, 0, 1.8574999570846558, 0, 0, -0.5242000222206116, 0, -1.6496000289916992, -0.5239999890327454, -1.0812000036239624, 1.2458000183105469, -0.18940000236034393, 1.7294000387191772, 0.6510999798774719 ]

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

null

8.47

null

PW91D

eV

null

1.12

PW91D

D

-930.843768

kJ/mol

MOPAC_4441/PM7_reference

Tungsten(VI) diiodide dioxide

4,441

0

1

[O][W](I)(I)[O]

3.1.0

[O-][W]([O-])(I)I

2024.03.5

[O][W]([O])(I)I

20240905

[ "PM7" ]

Tungsten(VI) diiodide dioxide I=7.40 IR=PW91D D=3.04 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 53, 8, 8, 53 ]

[ "W", "I", "O", "O", "I" ]

[ 0, 0, 0, 2.753499984741211, 0, 0, -0.5435000061988831, 0, -1.6503000259399414, -0.5432000160217285, -1.1354999542236328, 1.197700023651123, -0.3208000063896179, 2.5397000312805176, 1.011299967765808 ]

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

null

7.4

null

PW91D

eV

null

3.04

PW91D

D

-261.420504

kJ/mol

MOPAC_4442/PM7_reference

Tungsten(VI) dioxide dibromide

4,442

0

1

[O][W](Br)(Br)[O]

3.1.0

[O-][W]([O-])(Br)Br

2024.03.5

[O][W]([O])(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Tungsten(VI) dioxide dibromide D=2.553 DR=PW91D I=7.870 IR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 8, 35, 8, 35 ]

[ "W", "O", "Br", "O", "Br" ]

[ 0, 0, 0, 1.7549999952316284, 0, 0, 0.06870000064373016, 0, -2.433000087738037, -1.274399995803833, -1.2065999507904053, 0, -0.03460000082850456, 2.103600025177002, 1.2238999605178833 ]

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

null

7.87

null

PW91D

eV

null

2.553

PW91D

D

-351.301192

kJ/mol

MOPAC_4443/PM7_reference

Tungsten(VI) dioxide dichloride

4,443

0

1

[O][W](Cl)(Cl)[O]

3.1.0

[O-][W]([O-])(Cl)Cl

2024.03.5

[O][W]([O])(Cl)Cl

20240905

[ "UHF", "PM7" ]

Tungsten(VI) dioxide dichloride H=-160.5 HR=NIST D=1.916 DR=PW91D I=8.173 IR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 8, 17, 8, 17 ]

[ "W", "O", "Cl", "O", "Cl" ]

[ 0, 0, 0, 1.7479000091552734, 0, 0, -0.694100022315979, 0, -2.1791000366210938, -0.9570000171661377, -1.1740000247955322, 0.8722000122070312, -0.7038000226020813, 2.0841000080108643, 0.6230000257492065 ]

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

-671.532

null

NIST

kJ/mol

8.173

null

PW91D

eV

null

1.916

PW91D

D

-454.223408

kJ/mol

MOPAC_4444/PM7_reference

Tungsten(VI) dioxide difluoride

4,444

0

1

[O][W](F)(F)[O]

3.1.0

[O-][W]([O-])(F)F

2024.03.5

[O][W]([O])(F)F

20240905

[ "SYMMETRY", "PM7" ]

Tungsten(VI) dioxide difluoride D=1.198 DR=PW91D I=8.485 IR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 8, 9, 8, 9 ]

[ "W", "O", "F", "O", "F" ]

[ 0, 0, 0, 1.732699990272522, 0, 0, 0.05779999867081642, 0, -1.8694000244140625, -1.3628000020980835, -1.070099949836731, 0, -0.028699999675154686, 1.6225999593734741, 0.9296000003814697 ]

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

null

8.485

null

PW91D

eV

null

1.198

PW91D

D

-839.816664

kJ/mol

MOPAC_4445/PM7_reference

Tungsten(VI) hexabromide

4,445

0

1

Br[W](Br)(Br)(Br)(Br)Br

3.1.0

Br[W](Br)(Br)(Br)(Br)Br

2024.03.5

Br[W](Br)(Br)(Br)(Br)Br

20240905

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

Tungsten(VI) hexabromide H=-58.1 HR=NIST

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

[ 35, 74, 35, 35, 35, 35, 35 ]

[ "Br", "W", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.458699941635132, 0, 0, 2.458699941635132, 0, 2.458699941635132, 4.917399883270264, 0, 0, 2.458699941635132, 0, -2.458699941635132, 2.458699941635132, -2.458699941635132, 0, 2.458699941635132, 2.458699941635132, 0 ]

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

-243.0904

null

NIST

kJ/mol

null

-275.022688

kJ/mol

MOPAC_4446/PM7_reference

Tungsten(VI) oxide tetrachloride

4,446

0

1

[O][W](Cl)(Cl)(Cl)Cl

3.1.0

[O-][W](Cl)(Cl)(Cl)Cl

2024.03.5

[O][W](Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

Tungsten(VI) oxide tetrachloride D=0.529 DR=PW91D

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

[ 74, 8, 17, 17, 17, 17 ]

[ "W", "O", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.7487000226974487, 0, 0, -0.6894999742507935, 0, -2.2188000679016113, -0.6890000104904175, -2.2188000679016113, 0.00139999995008111, -0.6890000104904175, 0.002099999925121665, 2.218899965286255, -0.6894000172615051, 2.218899965286255, -0.0017999999690800905 ]

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

null

0.529

PW91D

D

-356.673448

kJ/mol

MOPAC_4447/PM7_reference

Tungsten(VI) oxide tetrafluoride

4,447

0

1

[O][W](F)(F)(F)F

3.1.0

[O-][W](F)(F)(F)F

2024.03.5

[O][W](F)(F)(F)F

20240905

[ "PULAY", "SHIFT=50", "UHF", "PM7" ]

Tungsten(VI) oxide tetrafluoride H=-319.46 HR=NIST

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

[ 74, 8, 9, 9, 9, 9 ]

[ "W", "O", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.711300015449524, 0, 0, -0.33649998903274536, 0, -1.8109999895095825, -0.32170000672340393, 1.5749000310897827, 0.9010000228881836, -1.9026999473571777, 0, 0.01850000023841858, -0.321399986743927, -1.576300024986267, 0.8985999822616577 ]

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

-1,336.62064

null

NIST

kJ/mol

null

-1,233.786288

kJ/mol

MOPAC_4448/PM7_reference

Tungsten(VI) sulfide trifluoride

4,448

0

2

F[W]([S])(F)F

3.1.0

F[W](F)(F)[S-]

2024.03.5

F[W](F)(F)[S]

20240905

[ "PM7" ]

Tungsten(VI) sulfide trifluoride D=1.306 DR=PW91D I=6.337 IR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 74, 16, 9, 9, 9 ]

[ "W", "S", "F", "F", "F" ]

[ 0, 0, 0, 2.0009000301361084, 0, 0, -0.796999990940094, 0, -1.7426999807357788, -0.796500027179718, -1.5103000402450562, 0.870199978351593, -0.7968999743461609, 1.507200002670288, 0.875 ]

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

null

6.337

null

PW91D

eV

null

1.306

PW91D

D

-554.96576

kJ/mol

MOPAC_4449/PM7_reference

Tungsten, atom

4,449

0

5

[W]

3.1.0

[W]

2024.03.5

[W]

20240905

[ "OPEN(6,6)", "MECI", "SHIFT=30", "ALLVECS", "MS=2", "PM7" ]

Tungsten, atom H=203.1 HR=CRC

[ 1 ]

[ 74 ]

[ "W" ]

[ 0, 0, 0 ]

[]

849.7704

null

CRC

kJ/mol

null

849.7704

kJ/mol

MOPAC_4450/PM7_reference

Tungsten, cation

4,450

1

4

[W+]

3.1.0

[W]

2024.03.5

[W]

20240905

[ "OPEN(5,6)", "MECI", "ALLVECS", "CHARGE=1", "MS=1.5", "PM7" ]

Tungsten, cation H=376.0 HR=NIST

[ 1 ]

[ 74 ]

[ "W" ]

[ 0, 0, 0 ]

[]

1,573.184

null

NIST

kJ/mol

null

1,375.86656

kJ/mol

MOPAC_4451/PM7_reference

Tungstic acid (WO2(OH)2)

4,451

0

1

[O][W](O)(O)[O]

3.1.0

[O-][W]([O-])(O)O

2024.03.5

O[W](O)([O])[O]

20240905

[ "GNORM=0.02", "PULAY", "PM7" ]

Tungstic acid (WO2(OH)2) H=-216.5 HR=NIST

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

[ 74, 8, 8, 8, 8, 1, 1 ]

[ "W", "O", "O", "O", "O", "H", "H" ]

[ 0, 0, 0, 1.8983999490737915, 0, 0, -0.22769999504089355, 0, -1.8846999406814575, -0.5724999904632568, 1.5126999616622925, 0.6466000080108643, -0.5710999965667725, -1.5146000385284424, 0.6434999704360962, 2.80430006980896, -0.0035000001080334187, 0.15950000286102295, -0.4959999918937683, 0.0035000001080334187, -2.7646000385284424 ]

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

-905.836

null

NIST

kJ/mol

null

-973.185848

kJ/mol

MOPAC_4452/PM7_reference

Tyrosine

4,452

0

1

OC(=O)C(Cc1ccc(cc1)O)N

3.1.0

NC(Cc1ccc(O)cc1)C(=O)O

2024.03.5

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

20240905

[ "PM7" ]

Tyrosine HR=PW91D H=-111.6

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

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

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

[ -0.03269999846816063, -0.02669999934732914, 0.019500000402331352, 1.1986000537872314, 0.5414000153541565, 0.37220001220703125, 1.3071999549865723, 1.9221999645233154, 0.5400000214576721, 0.1964000016450882, 2.745500087738037, 0.3700999915599823, -1.0190000534057617, 2.153899908065796, 0.025699999183416367, -1.1531000137329102, 0.7716000080108643, -0.155799999833107, 2.3896000385284424, -0.337799996137619, 0.5796999931335449, 2.28410005569458, -1.0607999563217163, 1.9457000494003296, 3.5341999530792236, -1.9122999906539917, 2.1017000675201416, 4.648900032043457, -1.5580999851226807, 2.3721001148223877, 3.246799945831299, -3.210400104522705, 1.8372000455856323, -0.1111999973654747, -1.1057000160217285, -0.11840000003576279, 2.2672998905181885, 2.367300033569336, 0.8011999726295471, 0.2802000045776367, 3.8192999362945557, 0.49790000915527344, -2.1549999713897705, 2.8726999759674072, -0.16459999978542328, -2.118799924850464, 0.35339999198913574, -0.429500013589859, 2.469399929046631, -1.0859999656677246, -0.23690000176429749, 3.3345000743865967, 0.24220000207424164, 0.5278000235557556, 4.021100044250488, -3.8178999423980713, 1.93149995803833, 2.227799892425537, -0.17499999701976776, 3.1161999702453613, 1.365399956703186, -1.7121000289916992, 1.9638999700546265, 1.4258999824523926, 0.4372999966144562, 3.0785999298095703, 3.066699981689453, 0.3785000145435333, 3.2211999893188477, -2.0167999267578125, 3.8389999866485596, -0.01269999984651804 ]

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

-466.9344

null

PW91D

kJ/mol

null

-488.603336

kJ/mol

MOPAC_4453/PM7_reference

Undecafluoropiperidine

4,453

0

1

FN1C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F

3.1.0

FN1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

2024.03.5

C1(C(C(N(C(C1(F)F)(F)F)F)(F)F)(F)F)(F)F

20240905

[ "PM7" ]

Undecafluoropiperidine H=-478.9 HR=NIST

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

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

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

[ 0.45159998536109924, -0.06889999657869339, -0.8486999869346619, 1.4189000129699707, 0.18619999289512634, 0.23319999873638153, 2.2177000045776367, 1.5117000341415405, -0.08429999649524689, 1.6406999826431274, 2.302299976348877, -1.3075000047683716, 0.07599999755620956, 2.358799934387207, -1.2872999906539917, -0.5945000052452087, 0.9603000283241272, -0.9860000014305115, -0.1421000063419342, -1.2975000143051147, -0.6471999883651733, 2.240499973297119, -0.8549000024795532, 0.3346000015735626, 0.8475000262260437, 0.266400009393692, 1.4383000135421753, 3.501499891281128, 1.2257000207901, -0.2847999930381775, 2.2121999263763428, 2.295799970626831, 0.9937000274658203, 2.0655999183654785, 1.7609000205993652, -2.4477999210357666, 2.138400077819824, 3.538100004196167, -1.3228000402450562, -0.38420000672340393, 2.8389999866485596, -2.43969988822937, -0.3206000030040741, 3.2441000938415527, -0.3727000057697296, -1.3882999420166016, 1.0464999675750732, 0.08460000157356262, -1.4177000522613525, 0.6064000129699707, -1.969499945640564 ]

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

-2,003.7176

null

NIST

kJ/mol

null

-2,014.290568

kJ/mol

MOPAC_4454/PM7_reference

Undecane

4,454

0

1

CCCCCCCCCCC

3.1.0

CCCCCCCCCCC

2024.03.5

CCCCCCCCCCC

20240905

[ "PM7" ]

Undecane H=-64.60 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 ]

[ 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 ]

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

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.077699899673462, 0, 1.4328999519348145, 3.6113998889923096, -0.0032999999821186066, 1.4276000261306763, 4.1595001220703125, -0.0007999999797903001, 2.8601999282836914, 5.693299770355225, -0.00800000037997961, 2.853100061416626, 6.242599964141846, -0.00279999990016222, 4.285200119018555, 7.776299953460693, -0.013399999588727951, 4.277200222015381, 8.326600074768066, -0.006300000008195639, 5.708799839019775, 9.861100196838379, -0.019500000402331352, 5.702000141143799, 10.4128999710083, -0.011599999852478504, 7.127399921417236, -0.40070000290870667, -0.8828999996185303, 0.5102999806404114, -0.40049999952316284, 0.8845000267028809, 0.5076000094413757, -0.39640000462532043, -0.00139999995008111, -1.021299958229065, 1.905900001525879, -0.882099986076355, -0.5512999892234802, 1.9057999849319458, 0.8830000162124634, -0.550000011920929, 1.6998000144958496, 0.8830000162124634, 1.9810999631881714, 1.697100043296814, -0.8810999989509583, 1.982300043106079, 3.989300012588501, 0.8766999840736389, 0.8744999766349792, 3.9855000972747803, -0.8883000016212463, 0.8797000050544739, 3.7852001190185547, 0.8849999904632568, 3.406399965286255, 3.77810001373291, -0.8799999952316284, 3.4124999046325684, 6.064700126647949, -0.8948000073432922, 2.306299924850464, 6.072800159454346, 0.8702999949455261, 2.2981998920440674, 5.870999813079834, 0.8852999806404114, 4.829599857330322, 5.860000133514404, -0.8795999884605408, 4.840400218963623, 8.145400047302246, -0.9020000100135803, 3.732100009918213, 8.157299995422363, 0.8629000186920166, 3.7200000286102295, 7.957600116729736, 0.8831999897956848, 6.252299785614014, 7.943299770355225, -0.8808000087738037, 6.2667999267578125, 10.228400230407715, -0.9097999930381775, 5.157400131225586, 10.243599891662598, 0.8553000092506409, 5.143099784851074, 10.092000007629395, 0.8808000087738037, 7.676000118255615, 10.073599815368652, -0.8863999843597412, 7.69320011138916, 11.508399963378906, -0.023099999874830246, 7.128600120544434 ]

[ 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, 19, 1, 4, 20, 1, 4, 5, 1, 5, 6, 1, 5, 21, 1, 5, 22, 1, 6, 24, 1, 6, 23, 1, 6, 7, 1, 7, 8, 1, 7, 25, 1, 7, 26, 1, 8, 28, 1, 8, 27, 1, 8, 9, 1, 9, 10, 1, 9, 29, 1, 9, 30, 1, 10, 32, 1, 10, 31, 1, 10, 11, 1, 11, 35, 1, 11, 33, 1, 11, 34, 1 ]

-270.2864

null

NIST

kJ/mol

null

-267.19024

kJ/mol

MOPAC_4455/PM7_reference

Undecylcyclohexane

4,455

0

1

CCCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCCC1CCCCC1

20240905

[ "PM7" ]

Undecylcyclohexane H=-85.43 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 ]

[ 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, 6, 1, 1 ]

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

[ 0, 0, 0, 1.5343999862670898, 0, 0, 2.0762999057769775, 0, 1.4350999593734741, 1.5454000234603882, 1.2163000106811523, 2.214400053024292, 0.004999999888241291, 1.1959999799728394, 2.220400094985962, 2.0703999996185303, 1.2144999504089355, 3.661400079727173, 3.5562000274658203, 1.5896999835968018, 3.724100112915039, 4.051300048828125, 1.592900037765503, 5.176300048828125, 5.535699844360352, 1.9744000434875488, 5.2399001121521, 6.032599925994873, 1.9788000583648682, 6.691100120544434, 7.516300201416016, 2.363100051879883, 6.754499912261963, 8.012499809265137, 2.370699882507324, 8.206100463867188, 9.496199607849121, 2.7553000450134277, 8.269200325012207, 9.991700172424316, 2.766700029373169, 9.72089958190918, 11.476200103759766, 3.1500000953674316, 9.785900115966797, 11.972299575805664, 3.164299964904785, 11.232000350952148, -0.3799999952316284, 0.02329999953508377, -1.0369999408721924, -0.3763999938964844, -0.9391999840736389, 0.4458000063896179, 1.909999966621399, 0.8858000040054321, -0.5450999736785889, 1.9140000343322754, -0.8806999921798706, -0.5485000014305115, 3.1809000968933105, 0.007899999618530273, 1.4210000038146973, 1.7838000059127808, -0.9343000054359436, 1.948199987411499, 1.8870999813079834, 2.1473000049591064, 1.704300045967102, -0.38440001010894775, 2.0683000087738037, 2.7750000953674316, -0.3594000041484833, 0.30090001225471497, 2.75600004196167, 1.9076000452041626, 0.22310000658035278, 4.1219000816345215, 1.4843000173568726, 1.9284000396728516, 4.270699977874756, 4.155700206756592, 0.8806999921798706, 3.123500108718872, 3.7147998809814453, 2.5840001106262207, 3.266900062561035, 3.895900011062622, 0.5975000262260437, 5.631899833679199, 3.452399969100952, 2.3001999855041504, 5.779399871826172, 6.1350998878479, 1.2675000429153442, 4.63670015335083, 5.690800189971924, 2.9697999954223633, 4.783899784088135, 5.8796000480651855, 0.983299970626831, 7.147500038146973, 5.432700157165527, 2.684799909591675, 7.2947001457214355, 8.11709976196289, 1.6563999652862549, 6.152599811553955, 7.6697001457214355, 3.3582000732421875, 6.297100067138672, 7.859499931335449, 1.3761999607086182, 8.664600372314453, 7.412199974060059, 3.0780999660491943, 8.807900428771973, 10.097200393676758, 2.046999931335449, 7.669400215148926, 9.649700164794922, 3.7490999698638916, 7.809199810028076, 9.837699890136719, 1.7740999460220337, 10.182900428771973, 9.392200469970703, 3.4760000705718994, 10.320899963378906, 12.077199935913086, 2.4400999546051025, 9.187100410461426, 11.631099700927734, 4.143099784851074, 9.323599815368652, 11.860400199890137, 2.1816000938415527, 11.703300476074219, 11.415200233459473, 3.8866000175476074, 11.838899612426758, 13.031900405883789, 3.4368999004364014, 11.285799980163574, -0.5378999710083008, 1.2032999992370605, 0.7854999899864197, -1.6425000429153442, 1.1847000122070312, 0.798799991607666, -0.2524000108242035, 2.1435000896453857, 0.2784999907016754 ]

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

-357.43912

null

NIST

kJ/mol

null

-353.69444

kJ/mol

MOPAC_4456/PM7_reference

Uracil

4,456

0

1

O=c1cc[nH]c(=O)[nH]1

3.1.0

O=c1cc[nH]c(=O)[nH]1

2024.03.5

C1=CNC(=O)NC1=O

20240905

[ "PM7" ]

Uracil H=-72.43 HR=NIST

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

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

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

[ 0, 0, 0, 1.4528000354766846, 0, 0, 2.156899929046631, 0, 1.1575000286102295, 1.5154000520706177, -0.00039999998989515007, 2.3833999633789062, 0.10159999877214432, -0.001500000013038516, 2.4860999584198, -0.6096000075340271, 0, 1.2901999950408936, -0.7396000027656555, 0.00019999999494757503, -0.953499972820282, -0.423799991607666, -0.0015999999595806003, 3.577199935913086, 1.9277000427246094, 0.00009999999747378752, -0.9786999821662903, 3.2548000812530518, 0.00009999999747378752, 1.1913000345230103, 2.040600061416626, -0.0005000000237487257, 3.253200054168701, -1.631500005722046, -0.00019999999494757503, 1.3466999530792236 ]

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

-303.04712

null

NIST

kJ/mol

null

-310.364936

kJ/mol

MOPAC_4457/PM7_reference

Urea

4,457

0

1

NC(=O)N

3.1.0

NC(N)=O

2024.03.5

C(=O)(N)N

20240905

[ "PM7" ]

Urea HR=C&P1970 H=-58.7

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

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

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

[ 0.016699999570846558, 0, 0, 1.2337000370025635, 0, -0.00019999999494757503, 1.9628000259399414, 1.1823999881744385, -0.04919999837875366, 1.9625999927520752, -1.182800054550171, 0.04839999973773956, 1.4611999988555908, 2.0480000972747803, -0.07190000265836716, 2.9523000717163086, 1.2245999574661255, -0.03920000046491623, 1.4609999656677246, -2.04830002784729, 0.0714000016450882, 2.9521000385284424, -1.225000023841858, 0.03840000182390213 ]

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

-245.6008

null

C&P1970

kJ/mol

null

-213.840056

kJ/mol

MOPAC_4458/PM7_reference

Urethane

4,458

0

1

CCOC(=O)N

3.1.0

CCOC(N)=O

2024.03.5

CCOC(=O)N

20240905

[ "PM7" ]

Urethane H=-106.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.210800051689148, 0, 0, 2.009000062942505, 0, 1.1188000440597534, 1.9884999990463257, 0.00009999999747378752, -1.1223000288009644, 1.2444000244140625, 0.0003000000142492354, -2.3550000190734863, 2.320499897003174, 0.0007999999797903001, -3.4270999431610107, 3.0035998821258545, 0, 1.054900050163269, 1.590499997138977, 0.00009999999747378752, 2.02620005607605, 0.607200026512146, -0.9021000266075134, -2.3794000148773193, 0.6072999835014343, 0.9028000235557556, -2.3789000511169434, 2.9644999504089355, 0.8866999745368958, -3.3475000858306885, 2.9737000465393066, -0.8774999976158142, -3.33870005607605, 1.8776999711990356, -0.0066999997943639755, -4.429699897766113 ]

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

-446.4328

null

NIST

kJ/mol

null

-418.835136

kJ/mol

MOPAC_4459/PM7_reference

V(II)(H2O)6

4,459

2

4

O.O.O.O.O.O.[V+2]

3.1.0

O.O.O.O.O.O.[V]

2024.03.5

O.O.O.O.O.O.[V]

20240905

[ "CHARGE=2", "UHF", "QUARTET", "RELSCF=30", "PM7" ]

V(II)(H2O)6 H=30.9 HR=PW91D

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

[ 23, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "V", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.37719988822937, 0, 0, -0.9861999750137329, 0, -2.1538000106811523, 0.9954000115394592, -1.486199975013733, -1.5479999780654907, 0.9957000017166138, -0.014700000174343586, 2.1486001014709473, -0.9980999827384949, 1.4703999757766724, 1.5643999576568604, -2.3682000637054443, 0.009800000116229057, -0.014800000004470348, 2.962899923324585, 0.6890000104904175, -0.3644999861717224, 2.902600049972534, -0.4163999855518341, 0.7121999859809875, -2.8945000171661377, 0.45809999108314514, -0.7067000269889832, -2.955899953842163, -0.6912000179290771, 0.32339999079704285, 1.8681000471115112, -1.308500051498413, -1.954300045967102, 0.9147999882698059, -2.4579999446868896, -1.561400055885315, -1.8631999492645264, 1.2827999591827393, 1.9814000129699707, -0.9261999726295471, 2.4430999755859375, 1.580399990081787, -1.0516999959945679, -0.8003000020980835, -2.711899995803833, -0.9889000058174133, 0.7408000230789185, -2.788300037384033, 1.0332000255584717, 0.7746999859809875, 2.7253000736236572, 1.0161000490188599, -0.7689999938011169, 2.7665998935699463 ]

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

129.2856

null

PW91D

kJ/mol

null

194.36772

kJ/mol

MOPAC_4460/PM7_reference

V(II)(NH3)6

4,460

2

4

[NH3][V+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][V]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][V]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

V(II)(NH3)6 H=238.8 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 ]

[ 23, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "V", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4286000728607178, 0, 0, 0.59579998254776, 0, -2.3592000007629395, -2.4319000244140625, 0.02199999988079071, -0.02879999950528145, -0.6331999897956848, -0.06469999998807907, 2.3529000282287598, 0.5770999789237976, -2.316800117492676, -0.46230000257492065, 1.1883000135421753, -2.7165000438690186, 0.24809999763965607, 0.9372000098228455, -2.6219000816345215, -1.3639999628067017, 0.25949999690055847, -0.06419999897480011, 2.8477001190185547, -1.079699993133545, -0.9577000141143799, 2.5576000213623047, -2.733099937438965, 0.4580000042915344, -0.9002000093460083, -2.7070000171661377, -0.9592000246047974, -0.08259999752044678, 0.5899999737739563, 0.9843000173568726, -2.6285998821258545, -0.16009999811649323, -0.44830000400543213, -2.8761000633239746, 2.8570001125335693, 0.6553000211715698, -0.6513000130653381, 2.9549999237060547, -0.8683000206947327, -0.0697999969124794, -0.5740000009536743, 2.301500082015991, 0.515500009059906, -1.527400016784668, 2.649199962615967, 0.43549999594688416, -0.03359999880194664, 2.766900062561035, -0.2190999984741211, 2.5975000858306885, 0.3693999946117401, 0.9387999773025513, 1.4663000106811523, -0.39410001039505005, -2.7098000049591064, -2.9870998859405518, 0.43950000405311584, 0.7150999903678894, -1.2069000005722046, 0.6554999947547913, 2.7862000465393066, -0.33489999175071716, -2.7636001110076904, -0.3467999994754791, -0.210099995136261, 2.6463000774383545, 1.402400016784668 ]

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

999.1392

null

PW91D

kJ/mol

null

1,240.8698

kJ/mol

MOPAC_4461/PM7_reference

d2 [V(III)Cl4]- 3A2 -> 3T1 (P)

4,461

-1

1

[Cl-][V](Cl)(Cl)Cl

3.1.0

Cl[V](Cl)(Cl)Cl

2024.03.5

Cl[V](Cl)(Cl)Cl

20240905

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

d2 [V(III)Cl4]- 3A2 -> 3T1 (P) H=42.88 HR=CKJ62 ROOT=2,3,T1

[ 1, 2, 3, 4, 5 ]

[ 17, 23, 17, 17, 17 ]

[ "Cl", "V", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2639000415802, 0, 0, 3.0185999870300293, 0, 2.134500026702881, 3.0185999870300293, 1.8485000133514404, -1.067199945449829, 3.0185999870300293, -1.8485000133514404, -1.067199945449829 ]

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

179.40992

null

CKJ62

kJ/mol

null

-658.653648

kJ/mol

MOPAC_4462/PM7_reference

V(IV)(CN)6 2T2g

4,462

-2

2

N#C[V-2](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[V](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[V](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "ALLVECS", "SYMMETRY", "CHARGE=-2", "OPEN(1,6)", "SHIFT=80", "PULAY", "MECI", "PM7" ]

V(IV)(CN)6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 23, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 1.854599952697754, 0, 0, 0, 0, -1.854599952697754, 0, 0, 1.854599952697754, -1.854599952697754, 0, 0, 0, -1.854599952697754, 0, 0, 1.854599952697754, 0, 3.0302000045776367, 0, 0, 0, 0, 3.0302000045776367, -3.0302000045776367, 0, 0, 0, -3.0302000045776367, 0, 0, 3.0302000045776367, 0, 0, 0, -3.0302000045776367 ]

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

0

null

GS

kJ/mol

null

758.534096

kJ/mol

MOPAC_4463/PM7_reference

V(IV)F6 2T2g

4,463

-2

2

F[V-2](F)(F)(F)(F)F

3.1.0

F[V](F)(F)(F)(F)F

2024.03.5

F[V](F)(F)(F)(F)F

20240905

[ "ALLVECS", "MECI", "SHIFT=30", "SYMMETRY", "CHARGE=-2", "OPEN(1,9)", "PM7" ]

V(IV)F6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 23, 9, 9, 9, 9, 9, 9 ]

[ "V", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8016999959945679, 0, 0, 0, 0, -1.8016999959945679, 0, 0, 1.8016999959945679, -1.8016999959945679, 0, 0, 0, -1.8016999959945679, 0, 0, 1.8016999959945679, 0 ]

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

0

null

GS

kJ/mol

null

-1,851.863504

kJ/mol

MOPAC_4464/PM7_reference

V2Br4

4,464

0

1

Br[V]Br.Br[V]Br

3.1.0

Br[V]Br.Br[V]Br

2024.03.5

[V](Br)Br.[V](Br)Br

20240905

[ "UHF", "PM7" ]

V2Br4 H=-27.3 HR=PW91D

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

[ 35, 23, 35, 35, 23, 35 ]

[ "Br", "V", "Br", "Br", "V", "Br" ]

[ 0, 0, 0, 2.2548999786376953, 0, 0, 2.6598000526428223, 0, 2.490000009536743, 4.583499908447266, 0.001500000013038516, -0.5001999735832214, 4.989200115203857, 0.025800000876188278, 1.9875999689102173, 7.2444000244140625, 0.057100001722574234, 1.968999981880188 ]

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

-114.2232

null

PW91D

kJ/mol

null

-122.691616

kJ/mol

MOPAC_4465/PM7_reference

Vanadium(II) chloride, dimer

4,465

0

1

Cl[V]([V](Cl)Cl)Cl

3.1.0

Cl[V](Cl)[V](Cl)Cl

2024.03.5

Cl[V](Cl)[V](Cl)Cl

20240905

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

Vanadium(II) chloride, dimer H=-62.7 HR=PW91D

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

[ 17, 23, 17, 17, 23, 17 ]

[ "Cl", "V", "Cl", "Cl", "V", "Cl" ]

[ 0, 0, 0, 2.111299991607666, 0, 0, 3.9523000717163086, 0, 1.3301000595092773, 3.146699905395508, 0.030500000342726707, -1.993299961090088, 4.985899925231934, 0.01269999984651804, -0.6811000108718872, 7.039299964904785, 0.00430000014603138, -1.1684000492095947 ]

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

-262.3368

null

PW91D

kJ/mol

null

-66.2118

kJ/mol

MOPAC_4466/PM7_reference

V2Cl6

4,466

0

1

Cl[V]([V](Cl)(Cl)Cl)(Cl)Cl

3.1.0

Cl[V](Cl)(Cl)[V](Cl)(Cl)Cl

2024.03.5

Cl[V](Cl)(Cl)[V](Cl)(Cl)Cl

20240905

[ "UHF", "PULAY", "PM7" ]

V2Cl6 H=-170.2 HR=PW91D

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

[ 23, 23, 17, 17, 17, 17, 17, 17 ]

[ "V", "V", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.027899980545044, 0, 0, 1.5126999616622925, 0, 1.6742000579833984, 1.5151000022888184, 0.07850000262260437, -1.6708999872207642, -1.0104999542236328, 1.8169000148773193, 0.04399999976158142, -0.8945000171661377, -1.8774000406265259, -0.05220000073313713, 3.928100109100342, -1.8734999895095825, -0.059700001031160355, 4.025000095367432, 1.8243000507354736, 0.03790000081062317 ]

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

-712.1168

null

PW91D

kJ/mol

null

-575.86484

kJ/mol

MOPAC_4467/PM7_reference

VAL-VAL

4,467

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

VAL-VAL HR=PW91D H=-160.6

[ 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 ]

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

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

[ 0.01759999990463257, -0.10939999669790268, -0.3285999894142151, 1.229599952697754, -0.10520000010728836, -0.40049999952316284, -0.8202000260353088, 1.1677000522613525, -0.5199999809265137, 0.05909999832510948, 2.4028000831604004, -0.19380000233650208, 0.41839998960494995, 2.4807000160217285, 1.2913999557495117, -0.645799994468689, 3.6835999488830566, -0.6449999809265137, -2.0613999366760254, 1.0501999855041504, 0.26910001039505005, -2.769200086593628, 1.6904000043869019, -0.05550000071525574, -1.1025999784469604, 1.2021000385284424, -1.6095999479293823, 1.0146000385284424, 2.291800022125244, -0.775600016117096, -0.013299999758601189, 4.560999870300293, -0.45820000767707825, -1.586899995803833, 3.8464999198913574, -0.11140000075101852, -0.8644999861717224, 3.6702001094818115, -1.7187000513076782, 1.166200041770935, 3.2646000385284424, 1.4693000316619873, 0.864300012588501, 1.5390000343322754, 1.6399999856948853, -0.44290000200271606, 2.7111001014709473, 1.923200011253357, -0.5903000235557556, -3.5885000228881836, -0.8174999952316284, -0.023800000548362732, -4.300300121307373, -1.5994999408721924, 0.006800000090152025, -2.5315001010894775, 0.10490000247955322, -0.14890000224113464, -2.9821999073028564, 1.5836000442504883, 0.6376000046730042, -2.0353000164031982, 2.492300033569336, 0.36329999566078186, -4.41379976272583, 1.750599980354309, -0.6915000081062317, -1.2803000211715698, -0.16529999673366547, -1.69159996509552, -1.2517000436782837, 0.0215000007301569, 1.1044000387191772, -2.418600082397461, -0.14710000157356262, -1.2324999570846558, -2.9439001083374023, 1.857100009918213, 0.3343000113964081, -4.719099998474121, 2.8034000396728516, 1.4012999534606934, -4.520299911499023, 1.4111000299453735, -0.24240000545978546, -5.13730001449585, 1.1922999620437622, 0.47749999165534973, -2.2746999263763428, 3.5488998889923096, 0.3434000015258789, -0.9900000095367432, 2.3422999382019043, 1.716599941253662, -2.092099905014038, 2.299499988555908, -1.8984999656677246, 1.2229000329971313, 1.2503999471664429, -1.9361000061035156, -3.664299964904785, -0.647599995136261, -2.377000093460083, -4.3130998611450195, -1.2480000257492065 ]

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

-671.9504

null

PW91D

kJ/mol

null

-711.183768

kJ/mol

MOPAC_4468/PM7_reference

Valine

4,468

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Valine HR=PW91D H=-108.2

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

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

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

[ 0, 0, 0, 1.007699966430664, 0, 0, 1.5645999908447266, 0, 1.3579000234603882, 1.0963000059127808, 1.1894999742507935, 2.1895999908447266, 0.8497999906539917, 1.2386000156402588, 3.363100051879883, 3.1194000244140625, 0.0142000000923872, 1.2996000051498413, 3.7083001136779785, 0.1193000003695488, 2.70770001411438, 3.612299919128418, -1.2661000490188599, 0.6198999881744385, 1.3379000425338745, 0.7797999978065491, -0.5497999787330627, 3.4458999633789062, 0.8963000178337097, 0.6963000297546387, 4.799799919128418, 0.017899999395012856, 2.6849000453948975, 3.485300064086914, 1.082900047302246, 3.18149995803833, 3.3229000568389893, -0.6638000011444092, 3.3717000484466553, 4.692399978637695, -1.2340999841690063, 0.4465000033378601, 3.3963000774383545, -2.1552999019622803, 1.22160005569458, 3.1221001148223877, -1.410099983215332, -0.35409998893737793, 1.2202999591827393, -0.9398000240325928, 1.8753999471664429, 0.9477999806404114, 2.2887001037597656, 1.4032000303268433, 0.6435999870300293, 3.093100070953369, 1.8896000385284424 ]

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

-452.7088

null

PW91D

kJ/mol

null

-453.110464

kJ/mol

MOPAC_4469/PM7_reference

Vanadium nitride

4,469

0

3

N#[V]

3.1.0

N#[V]

2024.03.5

N#[V]

20240905

[ "TRIPLET", "SHIFT=3", "UHF", "PM7" ]

Vanadium nitride H=125.0 HR=NIST

[ 1, 2 ]

[ 23, 7 ]

[ "V", "N" ]

[ 0, 0, 0, 1.745300054550171, 0, 0 ]

[ 1, 2, 3 ]

523

null

NIST

kJ/mol

null

593.01924

kJ/mol

MOPAC_4470/PM7_reference

Vanadium oxide

4,470

0

4

O=[V]

3.1.0

O=[V]

2024.03.5

O=[V]

20240905

[ "UHF", "QUARTET", "SHIFT=20", "PM7" ]

Vanadium oxide H=30.5 HR=NIST

[ 1, 2 ]

[ 23, 8 ]

[ "V", "O" ]

[ 0, 0, 0, 1.6134999990463257, 0, 0 ]

[ 1, 2, 2 ]

127.612

null

NIST

kJ/mol

null

70.763992

kJ/mol

MOPAC_4471/PM7_reference

Vanadium(I) bromide

4,471

0

1

[V]Br

3.1.0

[V]Br

2024.03.5

[V]Br

20240905

[ "PM7" ]

Vanadium(I) bromide I=3.67 IR=PW91D D=5.02 DR=PW91D

[ 1, 2 ]

[ 23, 35 ]

[ "V", "Br" ]

[ 0, 0, 0, 2.2606000900268555, 0, 0 ]

[ 1, 2, 1 ]

null

3.67

null

PW91D

eV

null

5.02

PW91D

D

382.467808

kJ/mol

MOPAC_4472/PM7_reference

Vanadium(I) chloride

4,472

0

1

Cl[V]

3.1.0

Cl[V]

2024.03.5

Cl[V]

20240905

[ "KING", "UHF", "PM7" ]

Vanadium(I) chloride I=4.12 IR=PW91D D=4.82 DR=PW91D

[ 1, 2 ]

[ 23, 17 ]

[ "V", "Cl" ]

[ 0, 0, 0, 2.209399938583374, 0, 0 ]

[ 1, 2, 1 ]

null

4.12

null

PW91D

eV

null

4.82

PW91D

D

333.284888

kJ/mol

MOPAC_4473/PM7_reference

Vanadium(I) fluoride

4,473

0

1

F[V]

3.1.0

F[V]

2024.03.5

F[V]

20240905

[ "PM7" ]

Vanadium(I) fluoride I=4.23 IR=PW91D D=4.00 DR=PW91D

[ 1, 2 ]

[ 23, 9 ]

[ "V", "F" ]

[ 0, 0, 0, 1.7259999513626099, 0, 0 ]

[ 1, 2, 1 ]

null

4.23

null

PW91D

eV

null

4

PW91D

D

236.462944

kJ/mol

MOPAC_4474/PM7_reference

Vanadium(I) iodide

4,474

0

1

[V]I

3.1.0

[V]I

2024.03.5

[V]I

20240905

[ "KING", "PM7" ]

Vanadium(I) iodide I=3.74 IR=PW91D D=5.20 DR=PW91D

[ 1, 2 ]

[ 23, 53 ]

[ "V", "I" ]

[ 0, 0, 0, 2.2911999225616455, 0, 0 ]

[ 1, 2, 1 ]

null

3.74

null

PW91D

eV

null

5.2

PW91D

D

421.630048

kJ/mol

MOPAC_4475/PM7_reference

Vanadium(III) tribromide

4,475

0

1

Br[V](Br)Br

3.1.0

Br[V](Br)Br

2024.03.5

[V](Br)(Br)Br

20240905

[ "SHIFT=80", "PM7" ]

Vanadium(III) tribromide H=-43.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 35, 35, 35 ]

[ "V", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.2411999702453613, 0, 0, -1.1216000318527222, 0, -1.9402999877929688, -1.1198999881744385, 0.0010999999940395355, 1.9413000345230103 ]

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

-182.004

null

PW91D

kJ/mol

null

-152.858256

kJ/mol

MOPAC_4476/PM7_reference

Vanadium(III) trichloride

4,476

0

3

Cl[V](Cl)Cl

3.1.0

Cl[V](Cl)Cl

2024.03.5

Cl[V](Cl)Cl

20240905

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

Vanadium(III) trichloride H=-72.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 17, 17, 17 ]

[ "V", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1607000827789307, 0, 0, -1.1973999738693237, 0, -1.7937999963760376, -1.1747000217437744, 0.00930000003427267, 1.8080999851226807 ]

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

-304.5952

null

PW91D

kJ/mol

null

-198.806944

kJ/mol

MOPAC_4477/PM7_reference

Vanadium(III) trifluoride

4,477

0

1

F[V](F)F

3.1.0

F[V](F)F

2024.03.5

F[V](F)F

20240905

[ "PULAY", "PM7" ]

Vanadium(III) trifluoride H=-201.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 9, 9, 9 ]

[ "V", "F", "F", "F" ]

[ 0, 0, 0, 1.7182999849319458, 0, 0, -0.8593000173568726, 0, -1.4880000352859497, -0.859499990940094, 0.0005000000237487257, 1.4879000186920166 ]

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

-840.984

null

PW91D

kJ/mol

null

-535.51016

kJ/mol

MOPAC_4478/PM7_reference

Vanadium(III) triiodide

4,478

0

1

I[V](I)I

3.1.0

I[V](I)I

2024.03.5

[V](I)(I)I

20240905

[ "PULAY", "PM7" ]

Vanadium(III) triiodide H=6.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 53, 53, 53 ]

[ "V", "I", "I", "I" ]

[ 0, 0, 0, 2.2939000129699707, 0, 0, -1.1542999744415283, 0, -1.9815000295639038, -1.1398999691009521, 0, 1.989400029182434 ]

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

25.9408

null

PW91D

kJ/mol

null

7.556304

kJ/mol

MOPAC_4479/PM7_reference

Vanadium(IV) bromide

4,479

0

2

Br[V](Br)(Br)Br

3.1.0

Br[V](Br)(Br)Br

2024.03.5

[V](Br)(Br)(Br)Br

20240905

[ "UHF", "PM7" ]

Vanadium(IV) bromide H=-80.5 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 23, 35, 35, 35, 35 ]

[ "V", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.3036999702453613, 0, 0, -0.8105000257492065, 0, -2.156599998474121, -0.7555999755859375, -1.875, 1.1058000326156616, -0.7581999897956848, 1.8765000104904175, 1.1014000177383423 ]

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

-336.812

null

WEPS1982

kJ/mol

null

-384.76064

kJ/mol

MOPAC_4480/PM7_reference

Vanadium(IV) chloride

4,480

0

2

Cl[V](Cl)(Cl)Cl

3.1.0

Cl[V](Cl)(Cl)Cl

2024.03.5

Cl[V](Cl)(Cl)Cl

20240905

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

Vanadium(IV) chloride H=-126.0 HR=LBLHLM88

[ 1, 2, 3, 4, 5 ]

[ 23, 17, 17, 17, 17 ]

[ "V", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1596999168395996, 0, 0, -0.7152000069618225, 0, -2.0376999378204346, -0.7311000227928162, -1.7624000310897827, 1.0118999481201172, -0.7134000062942505, 1.7604999542236328, 1.0276999473571777 ]

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

-527.184

null

LBLHLM88

kJ/mol

null

-390.38812

kJ/mol

MOPAC_4481/PM7_reference

Vanadium(IV) iodide

4,481

0

2

I[V](I)(I)I

3.1.0

I[V](I)(I)I

2024.03.5

[V](I)(I)(I)I

20240905

[ "UHF", "PM7" ]

Vanadium(IV) iodide H=-29.3 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 53, 23, 53, 53, 53 ]

[ "I", "V", "I", "I", "I" ]

[ 0, 0, 0, 2.428999900817871, 0, 0, 3.2327001094818115, 0, 2.296600103378296, 3.234499931335449, 1.9988000392913818, -1.125, 3.2609000205993652, -1.9763000011444092, -1.1418999433517456 ]

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

-122.5912

null

WEPS1982

kJ/mol

null

-4.368096

kJ/mol

MOPAC_4482/PM7_reference

Vanadium(IV) tetrachloride 2E

4,482

0

2

Cl[V](Cl)(Cl)Cl

3.1.0

Cl[V](Cl)(Cl)Cl

2024.03.5

Cl[V](Cl)(Cl)Cl

20240905

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

Vanadium(IV) tetrachloride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 17, 23, 17, 17, 17 ]

[ "Cl", "V", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1582999229431152, 0, 0, 2.8777999877929688, 0, 2.034899950027466, 2.8777999877929688, -1.7623000144958496, -1.0175000429153442, 2.8777999877929688, 1.7623000144958496, -1.0175000429153442 ]

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

0

null

GS

kJ/mol

null

-410.065472

kJ/mol

MOPAC_4483/PM7_reference

Vanadium(IV) tetracyanide 2E

4,483

0

2

N#C[V](C#N)(C#N)C#N

3.1.0

N#C[V](C#N)(C#N)C#N

2024.03.5

C(#N)[V](C#N)(C#N)C#N

20240905

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

Vanadium(IV) tetracyanide 2E ROOT=1,2,E H=0 HR=GS

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

[ 6, 23, 6, 6, 6, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 1.9839999675750732, 0, 0, 2.6452999114990234, 0, 1.8704999685287476, 2.6452999114990234, -1.6198999881744385, -0.9351999759674072, 2.6452999114990234, 1.6198999881744385, -0.9351999759674072, -1.1621999740600586, 0, 0, 3.0327000617980957, 0, 2.966200113296509, 3.0327000617980957, -2.5687999725341797, -1.4831000566482544, 3.0327000617980957, 2.5687999725341797, -1.4831000566482544 ]

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

0

null

GS

kJ/mol

null

1,019.653352

kJ/mol

MOPAC_4484/PM7_reference

Vanadium(IV) tetrafluoride 2E

4,484

0

2

F[V](F)(F)F

3.1.0

F[V](F)(F)F

2024.03.5

F[V](F)(F)F

20240905

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

Vanadium(IV) tetrafluoride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 9, 23, 9, 9, 9 ]

[ "F", "V", "F", "F", "F" ]

[ 0, 0, 0, 1.704300045967102, 0, 0, 2.27239990234375, 0, 1.6067999601364136, 2.27239990234375, -1.3916000127792358, -0.8033999800682068, 2.27239990234375, 1.3916000127792358, -0.8033999800682068 ]

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

0

null

GS

kJ/mol

null

-1,031.514992

kJ/mol

MOPAC_4485/PM7_reference

Vanadium(V) bromide dioxide

4,485

0

1

[O][V](=O)Br

3.1.0

O=[V]([O-])Br

2024.03.5

O=[V]([O])Br

20240905

[ "PULAY", "PM7" ]

Vanadium(V) bromide dioxide I=7.38 IR=PW91D D=3.29 DR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 35, 8, 8 ]

[ "V", "Br", "O", "O" ]

[ 0, 0, 0, 2.3213000297546387, 0, 0, -0.629800021648407, 0, -1.402999997138977, -0.6284999847412109, -0.001500000013038516, 1.403499960899353 ]

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

null

7.38

null

PW91D

eV

null

3.29

PW91D

D

-369.1334

kJ/mol

MOPAC_4486/PM7_reference

Vanadium(V) chloride dioxide

4,486

0

1

[O][V](=O)Cl

3.1.0

O=[V]([O-])Cl

2024.03.5

O=[V]([O])Cl

20240905

[ "PULAY", "PM7" ]

Vanadium(V) chloride dioxide I=7.66 IR=PW91D D=3.38 DR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 17, 8, 8 ]

[ "V", "Cl", "O", "O" ]

[ 0, 0, 0, 2.186199903488159, 0, 0, -0.7056999802589417, 0, -1.3818000555038452, -0.703000009059906, -0.351500004529953, 1.3378000259399414 ]

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

null

7.66

null

PW91D

eV

null

3.38

PW91D

D

-395.337792

kJ/mol

MOPAC_4487/PM7_reference

Vanadium(V) diacetylacetonate oxide

4,487

0

2

C[C]1C=C(C)O[V]2(O1)([O])O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[V]2([O-])(O1)OC(C)=C[C-](C)O2

2024.03.5

CC1=C[C](C)O[V]2([O])(O1)OC(=C[C](C)O2)C

20240905

[ "UHF", "PM7" ]

Vanadium(V) diacetylacetonate oxide H=-293 HR=R1988

[ 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 ]

[ 23, 6, 6, 6, 8, 8, 8, 1, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 8, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 3.3838000297546387, 0, 0, 2.7012999057769775, 0, 1.2240999937057495, 2.703700065612793, -0.1648000031709671, -1.215000033378601, 1.4485000371932983, -0.14090000092983246, 1.301200032234192, 1.4500000476837158, -0.2992999851703644, -1.2770999670028687, -0.7851999998092651, -1.3504999876022339, 0.08020000159740448, 4.459099769592285, 0.10980000346899033, -0.006200000178068876, 3.4173998832702637, 0.1517000049352646, 2.531599998474121, 3.425299882888794, -0.20730000734329224, -2.527600049972534, 2.714400053024292, 0.13930000364780426, 3.38100004196167, 4.1367998123168945, -0.6661999821662903, 2.6846001148223877, 3.9727001190185547, 1.0994000434875488, 2.5703999996185303, 2.7246999740600586, -0.33070001006126404, -3.369999885559082, 3.992799997329712, 0.7185999751091003, -2.697000026702881, 4.134500026702881, -1.0473999977111816, -2.5604000091552734, -2.5255000591278076, 2.249799966812134, -0.15150000154972076, -1.9871000051498413, 1.914199948310852, 1.0982999801635742, -1.9723999500274658, 1.766800045967102, -1.3454999923706055, -0.9560999870300293, 1.1994999647140503, 1.2307000160217285, -0.9420999884605408, 1.0396000146865845, -1.3783999681472778, -3.400599956512451, 2.8835999965667725, -0.19460000097751617, -2.5973000526428223, 2.4103000164031982, 2.3752999305725098, -2.5648000240325928, 2.1071999073028564, -2.680500030517578, -2.0164999961853027, 2.0836000442504883, 3.2534000873565674, -2.6491000652313232, 3.507200002670288, 2.3940999507904053, -3.6198999881744385, 2.022599935531616, 2.4946000576019287, -1.9717999696731567, 1.680400013923645, -3.5058000087738037, -3.5855000019073486, 1.7057000398635864, -2.767199993133545, -2.6171998977661133, 3.194200038909912, -2.8296000957489014 ]

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

-1,225.912

null

R1988

kJ/mol

null

-1,075.593432

kJ/mol

MOPAC_4488/PM7_reference

Vanadium(V) fluoride dioxide

4,488

0

1

[O][V](=O)F

3.1.0

O=[V]([O-])F

2024.03.5

O=[V]([O])F

20240905

[ "PULAY", "PM7" ]

Vanadium(V) fluoride dioxide I=7.67 IR=PW91D D=3.51 DR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 9, 8, 8 ]

[ "V", "F", "O", "O" ]

[ 0, 0, 0, 1.7266000509262085, 0, 0, -0.7445999979972839, 0, -1.3592000007629395, -0.7441999912261963, -0.148499995470047, 1.351199984550476 ]

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

null

7.67

null

PW91D

eV

null

3.51

PW91D

D

-577.086568

kJ/mol

MOPAC_4489/PM7_reference

Vanadium(V) iodide dioxide

4,489

0

1

[O][V](=O)I

3.1.0

O=[V]([O-])I

2024.03.5

O=[V]([O])I

20240905

[ "PULAY", "PM7" ]

Vanadium(V) iodide dioxide I=6.85 IR=PW91D D=3.32 DR=PW91D

[ 1, 2, 3, 4 ]

[ 23, 53, 8, 8 ]

[ "V", "I", "O", "O" ]

[ 0, 0, 0, 2.39490008354187, 0, 0, -0.5898000001907349, 0, -1.4200999736785889, -0.5903000235557556, -0.12359999865293503, 1.4143999814987183 ]

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

null

6.85

null

PW91D

eV

null

3.32

PW91D

D

-275.763256

kJ/mol

MOPAC_4490/PM7_reference

Vanadium(V) pentachloride

4,490

0

1

Cl[V](Cl)(Cl)(Cl)Cl

3.1.0

Cl[V](Cl)(Cl)(Cl)Cl

2024.03.5

Cl[V](Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Vanadium(V) pentachloride H=-131.2 HR=PW91D

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

[ 23, 17, 17, 17, 17, 17 ]

[ "V", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.217099905014038, 0, 0, 0.00039999998989515007, 0, -2.2571001052856445, -1.1119999885559082, 1.9179999828338623, -0.00019999999494757503, 0.0007999999797903001, 0.0005000000237487257, 2.2571001052856445, -1.108199954032898, -1.9200999736785889, 0.00009999999747378752 ]

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

-548.9408

null

PW91D

kJ/mol

null

-533.434896

kJ/mol

MOPAC_4491/PM7_reference

Vanadium(V) pentacyanide

4,491

0

1

N#C[V](C#N)(C#N)(C#N)C#N

3.1.0

N#C[V](C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[V](C#N)(C#N)(C#N)C#N

20240905

[ "PULAY", "PM7" ]

Vanadium(V) pentacyanide H=270.2 HR=PW91D

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

[ 23, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7 ]

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

[ 0, 0, 0, 1.9789999723434448, 0, 0, 0.4754999876022339, 0, -1.9206000566482544, -1.023900032043457, 1.523900032043457, -0.7419000267982483, 0.4837000072002411, 1.5180000066757202, 1.1751999855041504, -0.9416999816894531, -1.5541000366210938, 0.7778000235557556, -1.461899995803833, -2.48009991645813, 1.2431999444961548, -1.7661999464035034, 2.333699941635132, -1.1260000467300415, 3.1282999515533447, -0.16920000314712524, 0.0729999989271164, 0.6843000054359436, -0.1656000018119812, -3.053499937057495, 0.7035999894142151, 2.314500093460083, 1.9950000047683716 ]

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

1,130.5168

null

PW91D

kJ/mol

null

1,039.234472

kJ/mol

MOPAC_4492/PM7_reference

Vanadium(V) pentafluoride

4,492

0

1

F[V](F)(F)(F)F

3.1.0

F[V](F)(F)(F)F

2024.03.5

F[V](F)(F)(F)F

20240905

[ "PULAY", "PM7" ]

Vanadium(V) pentafluoride H=-348.7 HR=PW91D

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

[ 23, 9, 9, 9, 9, 9 ]

[ "V", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.7379000186920166, 0, 0, -0.8708999752998352, 0, -1.5039000511169434, -0.0003000000142492354, -1.7555999755859375, 0.0010999999940395355, 0.0008999999845400453, 1.7556999921798706, -0.0020000000949949026, -0.8672999739646912, 0.002300000051036477, 1.50600004196167 ]

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

-1,458.9608

null

PW91D

kJ/mol

null

-1,426.66032

kJ/mol

MOPAC_4493/PM7_reference

vanadium(V) pentaiodide

4,493

0

1

I[V](I)I.II

3.1.0

II.I[V](I)I

2024.03.5

[V](I)(I)I.II

20240905

[ "PULAY", "PM7" ]

vanadium(V) pentaiodide H=-8.2 HR=PW91D

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

[ 23, 53, 53, 53, 53, 53 ]

[ "V", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 4.210700035095215, 0, 0, -0.2833000123500824, 0, -2.2778000831604004, 0.4648999869823456, -1.9651000499725342, 1.086400032043457, 3.479599952697754, 2.082200050354004, -1.429900050163269, -0.05920000001788139, 1.9708000421524048, 1.1712000370025635 ]

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

-34.3088

null

PW91D

kJ/mol

null

41.308632

kJ/mol

MOPAC_4494/PM7_reference

vanadium(V) tetrabromide

4,494

1

Br[V+](Br)(Br)Br

3.1.0

Br[V](Br)(Br)Br

2024.03.5

[V](Br)(Br)(Br)Br

20240905

[ "CHARGE=1", "SHIFT=80", "PM7" ]

vanadium(V) tetrabromide H=91.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 23, 35, 35, 35, 35 ]

[ "V", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.2815001010894775, 0, 0, -0.760699987411499, 0, -2.150899887084961, -0.7595000267028809, -1.863700032234192, 1.0748000144958496, -0.7613000273704529, 1.8617000579833984, 1.076799988746643 ]

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

382.836

null

PW91D

kJ/mol

null

500.013104

kJ/mol

MOPAC_4495/PM7_reference

Vanadium(V) tri-ethoxide oxide

4,495

0

1

CCO[V](OCC)(OCC)[O]

3.1.0

CCO[V]([O-])(OCC)OCC

2024.03.5

CCO[V]([O])(OCC)OCC

20240905

[ "PM7" ]

Vanadium(V) tri-ethoxide oxide H=-242.5 HR=NIST

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

[ 8, 23, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5683000087738037, 0, 0, 2.260999917984009, 0, 1.6282000541687012, 2.260499954223633, -1.408400058746338, -0.8172000050544739, 2.2590999603271484, 1.4117000102996826, -0.8129000067710876, 2.766900062561035, 2.5243000984191895, -1.454699993133545, 1.6026999950408936, 3.377000093460083, -1.965499997138977, 2.76990008354187, -2.5190999507904053, -1.4610999822616577, 1.6066999435424805, -3.373500108718872, -1.971500039100647, 2.770699977874756, 0.0013000000035390258, 2.911900043487549, 1.6081000566482544, 0.039400000125169754, 3.907099962234497, 3.3882999420166016, 3.073699951171875, -0.7182000279426575, 3.4072999954223633, 2.1614999771118164, -2.2844998836517334, 1.9571000337600708, 4.273799896240234, -2.479599952697754, 0.9517999887466431, 3.6840999126434326, -1.1363999843597412, 0.9739000201225281, 2.8029000759124756, -2.658400058746338, 3.4082999229431152, -2.1538000106811523, -2.291300058364868, 3.3935999870300293, -3.0680999755859375, -0.7261999845504761, 1.9622000455856323, -4.265699863433838, -2.4928998947143555, 0.9725000262260437, -2.797499895095825, -2.6579999923706055, 0.9607999920845032, -3.688199996948242, -1.1412999629974365, 3.3801000118255615, -0.9186000227928162, 3.024600028991699, 3.423099994659424, 0.8934000134468079, 3.00570011138916, 1.9637000560760498, 0.0333000011742115, 4.940400123596191, 0.942799985408783, -0.8219000101089478, 3.761699914932251, 0.9937000274658203, 0.9362000226974487, 3.7544000148773193 ]

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

-1,014.62

null

NIST

kJ/mol

null

-1,044.238536

kJ/mol

MOPAC_4496/PM7_reference

Vanadium, atom

4,496

0

2

[V]

3.1.0

[V]

2024.03.5

[V]

20240905

[ "OPEN(3,5)", "MECI", "PM7" ]

Vanadium, atom H=122.89 HR=CRC

[ 1 ]

[ 23 ]

[ "V" ]

[ 0, 0, 0 ]

[]

514.17176

null

CRC

kJ/mol

null

514.2136

kJ/mol

MOPAC_4497/PM7_reference

V, cation

4,497

1

3

[V+]

3.1.0

[V]

2024.03.5

[V]

20240905

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

V, cation H=277.39 HR=NIST

[ 1 ]

[ 23 ]

[ "V" ]

[ 0, 0, 0 ]

[]

1,160.59976

null

NIST

kJ/mol

null

1,119.34552

kJ/mol

MOPAC_4498/PM7_reference

Vinyl, cation

4,498

1

[CH][CH2+]

3.1.0

[CH-2][CH2-]

2024.03.5

[CH2][CH]

20240905

[ "CHARGE=1", "PM7" ]

Vinyl, cation H=266 HR=FPL1971

[ 1, 2, 3, 4, 5 ]

[ 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.2587000131607056, 0, 0, 2.3259999752044678, 0, 0, -0.7242000102996826, 0.7922999858856201, -0.33180001378059387, -0.7239000201225281, -0.7926999926567078, 0.33169999718666077 ]

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

1,112.944

null

FPL1971

kJ/mol

null

1,089.802296

kJ/mol

MOPAC_4499/PM7_reference

Vinyl

4,499

0

2

[CH][CH2]

3.1.0

[CH-2][CH2-]

2024.03.5

[CH2][CH]

20240905

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

Vinyl H=59.6 HR=FPL1971

[ 1, 2, 3, 4, 5 ]

[ 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.2883000373840332, 0, 0, 2.308799982070923, 0, 0, -0.6001999974250793, 0.05620000138878822, 0.9003999829292297, -0.6001999974250793, -0.05620000138878822, -0.9003999829292297 ]

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

249.3664

null

FPL1971

kJ/mol

null

242.65108

kJ/mol

MOPAC_4500/PM7_reference

Vinylacetylene

4,500

0

1

C=CC#C

3.1.0

C#CC=C

2024.03.5

C=CC#C

20240905

[ "PM7" ]

Vinylacetylene H=72.8 HR=SWS1969

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

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

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

[ 0, 0, 0, 1.337499976158142, 0, 0, 2.100399971008301, 1.1833000183105469, 0, 2.756999969482422, 2.201900005340576, 0, 3.314199924468994, 3.066200017929077, 0, -0.5976999998092651, 0.8999000191688538, 0, -0.5906999707221985, -0.9038000106811523, 0, 1.9178999662399292, -0.9312999844551086, 0 ]

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

304.5952

null

SWS1969

kJ/mol

null

291.679192

kJ/mol