molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2401/PM7_reference

GeO4Br(-) (CUTLAE)

2,401

-1

1

c1ccc2c(c1)O[Ge]1(O2)Oc2c(O1)cccc2.[Br-]

3.1.0

Br.c1ccc2c(c1)O[Ge]1(O2)Oc2ccccc2O1

2024.03.5

C1=CC=C2C(=C1)O[Ge]3(OC4=C(C=CC=C4)O3)O2.[Br]

20240905

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

GeO4Br(-) (CUTLAE) H=-226.6 HR=PW91D

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

[ 35, 32, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3378000259399414, 0, 0, 3.068000078201294, 0, 1.6282999515533447, 2.472599983215332, -1.7971999645233154, -0.051899999380111694, 2.475800037384033, 1.7970999479293823, 0.050999999046325684, 3.0585999488830566, -0.0017999999690800905, -1.6325000524520874, 3.374799966812134, 1.2264000177383423, -2.006700038909912, 3.9667000770568848, 1.5497000217437744, -3.2098000049591064, 4.236999988555908, 2.9084999561309814, -3.4655001163482666, 3.919300079345703, 3.891900062561035, -2.5441999435424805, 3.313999891281128, 3.5764999389648438, -1.3127000331878662, 3.045099973678589, 2.248300075531006, -1.0463000535964966, 3.3879001140594482, -1.2285000085830688, 1.9989999532699585, 3.989500045776367, -1.5527000427246094, 3.197000026702881, 4.262899875640869, -2.911600112915039, 3.4488000869750977, 3.939199924468994, -3.893899917602539, 2.528599977493286, 3.32450008392334, -3.577699899673462, 1.3020999431610107, 3.0518999099731445, -2.2493999004364014, 1.0398000478744507, 4.21560001373291, 0.7849000096321106, -3.9319000244140625, 4.702899932861328, 3.1770999431610107, -4.406099796295166, 4.13640022277832, 4.930799961090088, -2.764699935913086, 3.066999912261963, 4.347300052642822, -0.597100019454956, 4.2434000968933105, -0.7885000109672546, 3.917799949645996, 4.736499786376953, -3.1810998916625977, 4.385499954223633, 4.159200191497803, -4.9328999519348145, 2.7460999488830566, 3.073199987411499, -4.347499847412109, 0.5870000123977661 ]

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

-948.0944

null

PW91D

kJ/mol

null

-942.366504

kJ/mol

MOPAC_2402/PM7_reference

GeO4Cl(-) (CLDXGE)

2,402

-1

1

c1ccc2c(c1)O[Ge-]1(O2)Oc2c(O1)cccc2.[Cl]

3.1.0

[Cl-].c1ccc2c(c1)O[Ge]1(O2)Oc2ccccc2O1

2024.03.5

C1=CC=C2C(=C1)O[Ge]3(OC4=C(C=CC=C4)O3)O2.[Cl]

20240905

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

GeO4Cl(-) (CLDXGE) H=-237.6 HR=PW91D

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

[ 32, 17, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1303999423980713, 0, 0, -0.22990000247955322, 0, -1.784999966621399, -0.5799999833106995, -1.687999963760376, 0.061799999326467514, -0.2313999980688095, -0.002199999988079071, 1.784500002861023, -0.5846999883651733, 1.6865999698638916, -0.061000000685453415, -0.6491000056266785, -1.1763999462127686, -2.2011001110076904, -0.8504999876022339, -2.1389999389648438, -1.1497000455856323, -1.2930999994277954, -3.41510009765625, -1.432800054550171, -1.5363999605178833, -3.742000102996826, -2.7804999351501465, -1.3414000272750854, -2.8173000812530518, -3.7932000160217285, -0.8921999931335449, -1.5119999647140503, -3.518899917602539, -0.6599000096321106, 1.170699954032898, 2.2011001110076904, -0.8632000088691711, 2.1335999965667725, 1.1503000259399414, -1.3148000240325928, 3.4065001010894775, 1.4342000484466553, -1.5644999742507935, 3.7295000553131104, 2.7816998958587646, -1.3668999671936035, 2.804500102996826, 3.793600082397461, -0.9093000292778015, 1.5023000240325928, 3.5188000202178955, -1.4459999799728394, -4.139200210571289, -0.6450999975204468, -1.8827999830245972, -4.740799903869629, -3.018699884414673, -1.535599946975708, -3.094399929046631, -4.822999954223633, -0.7415000200271606, -0.79339998960495, -4.311699867248535, -1.4697999954223633, 4.130899906158447, 0.6471999883651733, -1.9180999994277954, 4.725599765777588, 3.0204999446868896, -1.565999984741211, 3.078700065612793, 4.823200225830078, -0.7578999996185303, 0.7828999757766724, 4.3105998039245605 ]

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

-994.1184

null

PW91D

kJ/mol

null

-1,013.97148

kJ/mol

MOPAC_2403/PM7_reference

GeO6(+) (ACACGE)

2,403

1

CC(=O)C=C(O[Ge+]1(OC(=CC(=O)C)C)O[C](C)C=C(O1)C)C

3.1.0

CC(=O)C=C(C)O[Ge]1(OC(C)=CC(C)=O)OC(C)=C[C-](C)O1

2024.03.5

CC(=CC(=O)C)O[Ge]1(OC(=CC(=O)C)C)OC(=C[C](C)O1)C

20240905

[ "CHARGE=1", "PM7" ]

GeO6(+) (ACACGE) H=-168.7 HR=PW91D

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

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

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

[ 0, 0, 0, 1.7882000207901, 0, 0, -0.1898999959230423, 0, -1.777899980545044, 0.06650000065565109, -1.7863999605178833, -0.061400000005960464, -1.7796000242233276, 0.12200000137090683, 0.12479999661445618, 0.0640999972820282, -0.12639999389648438, 1.7824000120162964, 0.05180000141263008, 1.7862000465393066, -0.0674000009894371, 2.5553998947143555, -0.020899999886751175, -1.0190000534057617, 2.0996999740600586, -0.005400000140070915, -2.335900068283081, 0.7419000267982483, 0.014100000262260437, -2.6491000652313232, -0.9204999804496765, -2.591900110244751, 0.002099999925121665, -2.2507998943328857, -2.186800003051758, 0.09369999915361404, -2.6143999099731445, -0.8424999713897705, 0.14229999482631683, 0.1451999992132187, 0.835099995136261, 2.61680006980896, 0.15459999442100525, 2.180500030517578, 2.2539000511169434, 0.09749999642372131, 2.589099884033203, 0.9228000044822693, 4.002699851989746, -0.05119999870657921, -0.6635000109672546, 0.23409999907016754, 0.037300001829862595, -4.050300121307373, -0.512499988079071, -4.024899959564209, -0.04360000044107437, -4.031700134277344, -0.3898000121116638, 0.23430000245571136, 0.21709999442100525, 0.3779999911785126, 4.03380012512207, 0.09529999643564224, 4.0229997634887695, 0.515500009059906, 2.827199935913086, -0.008899999782443047, -3.1449999809265137, -3.0304999351501465, -2.9449000358581543, 0.12880000472068787, 0.20800000429153442, 2.9358999729156494, 3.035099983215332, 4.1682000160217285, -0.031700000166893005, 0.42800000309944153, 4.541800022125244, 0.8093000054359436, -1.093400001525879, 4.487100124359131, -0.9656999707221985, -1.0471999645233154, 0.6395999789237976, 0.8974999785423279, -4.6097002029418945, 0.5268999934196472, -0.8748999834060669, -4.59689998626709, -0.8669000267982483, 0.10729999840259552, -4.097400188446045, -0.9721999764442444, -4.547599792480469, -0.8986999988555908, 0.5810999870300293, -4.1483001708984375, -0.13179999589920044, -0.8251000046730042, -4.557000160217285, 0.871399998664856, -4.120800018310547, 0.7103999853134155, 0.26190000772476196, -4.61929988861084, -0.7402999997138977, -0.6315000057220459, -4.520899772644043, -0.7817000150680542, 1.1414999961853027, 0.15299999713897705, -0.7203999757766724, 4.125100135803223, -0.5990999937057495, 0.8066999912261963, 4.638400077819824, 1.1678999662399292, 0.6858999729156494, 4.502399921417236, 0.08389999717473984, 4.14870023727417, -0.5813999772071838, 0.9832000136375427, 4.5528998374938965, 0.8982999920845032, -0.7932000160217285, 4.546199798583984, 0.9093999862670898 ]

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

-705.8408

null

PW91D

kJ/mol

null

-920.095072

kJ/mol

MOPAC_2404/PM7_reference

Germane

2,404

0

1

[GeH4]

3.1.0

[GeH4]

2024.03.5

[GeH4]

20240905

[ "PM7" ]

Germane H=21.7 I=11.31 HR=WEPS1982 IR=PCMS1970 S=51.89 CP=10.75

[ 1, 2, 3, 4, 5 ]

[ 1, 32, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5140000581741333, 0, 0, 2.0185999870300293, 0, 1.42739999294281, 2.0185999870300293, 1.2360999584197998, -0.713699996471405, 2.0185999870300293, -1.2360999584197998, -0.713699996471405 ]

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

90.7928

null

WEPS1982

kJ/mol

11.31

null

PCMS1970

eV

217.10776

J/mol/K

44.978

J/mol/K

null

105.131368

kJ/mol

MOPAC_2405/PM7_reference

Germanium bromide

2,405

0

2

[Ge]Br

3.1.0

[GeH3]Br

2024.03.5

[Ge]Br

20240905

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

Germanium bromide H=56.3 HR=WEPS1982

[ 1, 2 ]

[ 32, 35 ]

[ "Ge", "Br" ]

[ 0, 0, 0, 2.408099889755249, 0, 0 ]

[ 1, 2, 1 ]

235.5592

null

WEPS1982

kJ/mol

null

150.306016

kJ/mol

MOPAC_2406/PM7_reference

Germanium carbide

2,406

0

1

[C]#[Ge]

3.1.0

[C-]#[GeH]

2024.03.5

[C]#[Ge]

20240905

[ "GEO-OK", "FIELD=(0.01,0.02,00.03)", "PM7" ]

Germanium carbide H=151.0 HR=WEPS1982

[ 1, 2 ]

[ 32, 6 ]

[ "Ge", "C" ]

[ 0, 0, 0, 1.4529000520706177, 0, 0 ]

[ 1, 2, 3 ]

631.784

null

WEPS1982

kJ/mol

null

759.31232

kJ/mol

MOPAC_2407/PM7_reference

Germanium chloride

2,407

0

2

Cl[Ge]

3.1.0

Cl[GeH3]

2024.03.5

Cl[Ge]

20240905

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

Germanium chloride H=37.1 HR=WEPS1982

[ 1, 2 ]

[ 32, 17 ]

[ "Ge", "Cl" ]

[ 0, 0, 0, 2.2274999618530273, 0, 0 ]

[ 1, 2, 1 ]

155.2264

null

WEPS1982

kJ/mol

null

78.546232

kJ/mol

MOPAC_2408/PM7_reference

Germanium dibromide

2,408

0

1

Br[Ge]Br

3.1.0

Br[GeH2]Br

2024.03.5

[Ge](Br)Br

20240905

[ "DEBUG", "MECI", "LARGE", "OPEN(2,2)", "PM7" ]

Germanium dibromide H=-15 HR=WEPS1982

[ 1, 2, 3 ]

[ 35, 32, 35 ]

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

[ 0, 0, 0, 2.393899917602539, 0, 0, 2.7997000217437744, 0, 2.3592000007629395 ]

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

-62.76

null

WEPS1982

kJ/mol

null

-50.392096

kJ/mol

MOPAC_2409/PM7_reference

Germanium dichloride

2,409

0

1

Cl[Ge]Cl

3.1.0

Cl[GeH2]Cl

2024.03.5

Cl[Ge]Cl

20240905

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

Germanium dichloride H=-42 HR=WEPS1982

[ 1, 2, 3 ]

[ 17, 32, 17 ]

[ "Cl", "Ge", "Cl" ]

[ 0, 0, 0, 2.2223000526428223, 0, 0, 2.6050000190734863, 0, 2.1891000270843506 ]

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

-175.728

null

WEPS1982

kJ/mol

null

-199.24208

kJ/mol

MOPAC_2410/PM7_reference

Germanium difluoride

2,410

0

1

F[Ge]F

3.1.0

F[GeH2]F

2024.03.5

F[Ge]F

20240905

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

Germanium difluoride H=-121 D=2.61 HR=WEPS1982 DR=MCC1974

[ 1, 2, 3 ]

[ 9, 32, 9 ]

[ "F", "Ge", "F" ]

[ 0, 0, 0, 1.6216000318527222, 0, 0, 1.7405999898910522, 0, 1.6172000169754028 ]

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

-506.264

null

WEPS1982

kJ/mol

null

2.61

MCC1974

D

-449.545696

kJ/mol

MOPAC_2411/PM7_reference

Germanium diiodide

2,411

0

1

I[Ge]I

3.1.0

I[GeH2]I

2024.03.5

[Ge](I)I

20240905

[ "PM7" ]

Germanium diiodide H=11.2 HR=WEPS1982

[ 1, 2, 3 ]

[ 53, 32, 53 ]

[ "I", "Ge", "I" ]

[ 0, 0, 0, 2.401099920272827, 0, 0, 3.077699899673462, 0, 2.3039000034332275 ]

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

46.8608

null

WEPS1982

kJ/mol

null

-2.715416

kJ/mol

MOPAC_2412/PM7_reference

Germanium fluoride

2,412

0

2

F[Ge]

3.1.0

F[GeH3]

2024.03.5

F[Ge]

20240905

[ "PM7" ]

Germanium fluoride H=-8.0 HR=WEPS1982

[ 1, 2 ]

[ 32, 9 ]

[ "Ge", "F" ]

[ 0, 0, 0, 1.5473999977111816, 0, 0 ]

[ 1, 2, 1 ]

-33.472

null

WEPS1982

kJ/mol

null

-69.72636

kJ/mol

MOPAC_2413/PM7_reference

Germanium oxide

2,413

0

1

O=[Ge]

3.1.0

O=[GeH2]

2024.03.5

O=[Ge]

20240905

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

Germanium oxide H=-11.04 HR=WEPS1982 I=11.25 IR=LLNBS82 D=3.28 DR=MCC1974

[ 1, 2 ]

[ 32, 8 ]

[ "Ge", "O" ]

[ 0, 0, 0, 1.563599944114685, 0, 0 ]

[ 1, 2, 2 ]

-46.19136

null

WEPS1982

kJ/mol

11.25

null

LLNBS82

eV

null

3.28

MCC1974

D

44.455

kJ/mol

MOPAC_2414/PM7_reference

Germanium selenide

2,414

0

3

[Ge]=[Se]

3.1.0

[GeH2]=[Se]

2024.03.5

[Ge]=[Se]

20240905

[ "OPEN(2,2)", "SHIFT=50", "TRIPLET", "GEO-OK", "PM7" ]

Germanium selenide D=1.648 DR=MCC1974

[ 1, 2 ]

[ 32, 34 ]

[ "Ge", "Se" ]

[ 0, 0, 0, 1.6784000396728516, 0, 0 ]

[ 1, 2, 2 ]

null

1.648

MCC1974

D

184.11692

kJ/mol

MOPAC_2415/PM7_reference

Germanium sulfide

2,415

0

1

[S][Ge]

3.1.0

[S-][GeH3]

2024.03.5

[S][Ge]

20240905

[ "SHIFT=30", "SCFCRT=1.D-11", "PM7" ]

Germanium sulfide D=2.0 DR=HH1979

[ 1, 2 ]

[ 32, 16 ]

[ "Ge", "S" ]

[ 0, 0, 0, 2.0429000854492188, 0, 0 ]

[ 1, 2, 1 ]

null

2

HH1979

D

237.58844

kJ/mol

MOPAC_2416/PM7_reference

Germanium tetrabromide

2,416

0

1

Br[Ge](Br)(Br)Br

3.1.0

Br[Ge](Br)(Br)Br

2024.03.5

[Ge](Br)(Br)(Br)Br

20240905

[ "PM7" ]

Germanium tetrabromide H=-71.7 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 35, 32, 35, 35, 35 ]

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

[ 0, 0, 0, 2.287100076675415, 0, 0, 3.0494000911712646, 0, 2.1563000679016113, 3.0494000911712646, 1.867400050163269, -1.0780999660491943, 3.0494000911712646, -1.867400050163269, -1.0780999660491943 ]

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

-299.9928

null

WEPS1982

kJ/mol

null

-243.98996

kJ/mol

MOPAC_2417/PM7_reference

Germanium tetrachloride, cation

2,417

1

2

Cl[Ge]([Cl+])(Cl)Cl

3.1.0

Cl[Ge](Cl)(Cl)Cl

2024.03.5

Cl[Ge](Cl)(Cl)Cl

20240905

[ "SHIFT=10", "SYMMETRY", "OPEN(5,3)", "CHARGE=1", "PM7" ]

Germanium tetrachloride, cation H=156.8 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 17, 32, 17, 17, 17 ]

[ "Cl", "Ge", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.0840001106262207, 0, 0, 2.778700113296509, 0, 1.964900016784668, 2.778700113296509, 1.7015999555587769, -0.9824000000953674, 2.778700113296509, -1.7015999555587769, -0.9824000000953674 ]

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

656.0512

null

WEPS1982

kJ/mol

null

680.293296

kJ/mol

MOPAC_2418/PM7_reference

Germanium tetrachloride

2,418

0

1

Cl[Ge](Cl)(Cl)Cl

3.1.0

Cl[Ge](Cl)(Cl)Cl

2024.03.5

Cl[Ge](Cl)(Cl)Cl

20240905

[ "PM7" ]

Germanium tetrachloride H=-118.5 I=11.88 HR=WEPS1982 IR=BL1971 S=83.10 CP=22.97

[ 1, 2, 3, 4, 5 ]

[ 17, 32, 17, 17, 17 ]

[ "Cl", "Ge", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.0804998874664307, 0, 0, 2.7739999294281006, 0, 1.9615000486373901, 2.7739999294281006, 1.698699951171875, -0.9807000160217285, 2.7739999294281006, -1.698699951171875, -0.9807000160217285 ]

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

-495.804

null

WEPS1982

kJ/mol

11.88

null

BL1971

eV

347.6904

J/mol/K

96.10648

J/mol/K

null

-467.867432

kJ/mol

MOPAC_2419/PM7_reference

Germanium tetrafluoride

2,419

0

1

F[Ge](F)(F)F

3.1.0

F[Ge](F)(F)F

2024.03.5

F[Ge](F)(F)F

20240905

[ "ITRY=900", "PM7" ]

Germanium tetrafluoride I=16.06 IR=LLNBS82 H=-284.4 HR=CODA1978

[ 1, 2, 3, 4, 5 ]

[ 9, 32, 9, 9, 9 ]

[ "F", "Ge", "F", "F", "F" ]

[ 0, 0, 0, 1.3919999599456787, 0, 0, 1.8559999465942383, 0, 1.312399983406067, 1.8559999465942383, 1.1366000175476074, -0.6561999917030334, 1.8559999465942383, -1.1366000175476074, -0.6561999917030334 ]

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

-1,189.9296

null

CODA1978

kJ/mol

16.06

null

LLNBS82

eV

null

-1,191.79148

kJ/mol

MOPAC_2420/PM7_reference

Germanium tetraiodide

2,420

0

1

I[Ge](I)(I)I

3.1.0

I[Ge](I)(I)I

2024.03.5

[Ge](I)(I)(I)I

20240905

[ "PM7" ]

Germanium tetraiodide H=-13.6 HR=WEPS1982 I=9.42 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 53, 32, 53, 53, 53 ]

[ "I", "Ge", "I", "I", "I" ]

[ 0, 0, 0, 2.3838000297546387, 0, 0, 3.1784000396728516, 0, 2.247499942779541, 3.1784000396728516, 1.9463000297546387, -1.1237000226974487, 3.1784000396728516, -1.9464000463485718, -1.1237000226974487 ]

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

-56.9024

null

WEPS1982

kJ/mol

9.42

null

LLNBS82

eV

null

-76.625776

kJ/mol

MOPAC_2421/PM7_reference

Germanium, atom

2,421

0

1

[Ge]

3.1.0

[GeH4]

2024.03.5

[Ge]

20240905

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

Germanium, atom H=89.5 HR=CRC

[ 1 ]

[ 32 ]

[ "Ge" ]

[ 0, 0, 0 ]

[]

374.468

null

CRC

kJ/mol

null

374.468

kJ/mol

MOPAC_2422/PM7_reference

Germanium, dimer

2,422

0

1

[Ge][Ge]

3.1.0

[GeH3][GeH3]

2024.03.5

[Ge][Ge]

20240905

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

Germanium, dimer H=113.1 HR=WEPS1982

[ 1, 2 ]

[ 32, 32 ]

[ "Ge", "Ge" ]

[ 0, 0, 0, 2.1614999771118164, 0, 0 ]

[ 1, 2, 1 ]

473.2104

null

WEPS1982

kJ/mol

null

643.051512

kJ/mol

MOPAC_2423/PM7_reference

Germylacetylene

2,423

0

1

[GeH3]C#C

3.1.0

C#C[GeH3]

2024.03.5

C#C[GeH3]

20240905

[ "SYMMETRY", "PM7" ]

Germylacetylene D=0.136 DR=MCC1974

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

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

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

[ 1, 0, 0, 1, 1.2092000246047974, 0, 1, -1.0303000211715698, 0, 1, 3.036400079727173, 0, 0.2824999988079071, 3.5464999675750732, 1.2426999807357788, 2.4349000453948975, 3.5464999675750732, 0, 0.2824999988079071, 3.5464999675750732, -1.2426999807357788 ]

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

null

0.136

MCC1974

D

323.644952

kJ/mol

MOPAC_2424/PM7_reference

Germylazide

2,424

0

1

[GeH3]N=[N]=[N]

3.1.0

[N-]=[N+]=N[GeH3]

2024.03.5

[N]=[N]=N[GeH3]

20240905

[ "PM7" ]

Germylazide D=2.579 DR=GAMS1989

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

[ 1, 32, 1, 1, 7, 7, 7 ]

[ "H", "Ge", "H", "H", "N", "N", "N" ]

[ 0, 0, 0, 1.5211000442504883, 0, 0, 2.098400115966797, 0, 1.3948999643325806, 2.094899892807007, 1.0865999460220337, -0.8774999976158142, 1.8240000009536743, -1.6692999601364136, -0.8022000193595886, 2.914299964904785, -2.155600070953369, -1.0360000133514404, 3.830399990081787, -2.77020001411438, -1.3317999839782715 ]

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

null

2.579

GAMS1989

D

358.229896

kJ/mol

MOPAC_2425/PM7_reference

GeS2O2Cl(-) (CUTKOR)

2,425

-1

1

[S]c1ccccc1O[Ge-]1(Cl)Oc2c(S1)cccc2

3.1.0

[S-]c1ccccc1O[Ge]1(Cl)Oc2ccccc2S1

2024.03.5

C1=CC=C(C(=C1)O[Ge]2(OC3=C(C=CC=C3)S2)Cl)[S]

20240905

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

GeS2O2Cl(-) (CUTKOR) H=-155.9 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 ]

[ 32, 8, 16, 17, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 16 ]

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

[ 0, 0, 0, 1.850600004196167, 0, 0, -0.006000000052154064, 0, -2.190500020980835, 0.02199999988079071, -2.006700038909912, 0.8319000005722046, -1.8493000268936157, -0.028699999675154686, 0.019600000232458115, 2.476799964904785, -0.16019999980926514, -1.118399977684021, 1.7345999479293823, -0.17350000143051147, -2.3324999809265137, 2.3952999114990234, -0.32269999384880066, -3.5383999347686768, 3.7867000102996826, -0.45660001039505005, -3.561199903488159, 4.512899875640869, -0.44510000944137573, -2.368499994277954, 3.8777999877929688, -0.29910001158714294, -1.1441999673843384, -2.4793999195098877, 0.6486999988555908, 0.920799970626831, -1.743499994277954, 1.5133999586105347, 1.778499960899353, -2.4084999561309814, 2.2585999965667725, 2.7351999282836914, -3.79830002784729, 2.1640000343322754, 2.8529999256134033, -4.518400192260742, 1.3142999410629272, 2.010699987411499, -3.8787999153137207, 0.5519999861717224, 1.0444999933242798, 1.8463000059127808, -0.33820000290870667, -4.478400230407715, 4.3003997802734375, -0.5722000002861023, -4.505300045013428, 5.594099998474121, -0.5541999936103821, -2.401599884033203, 4.423099994659424, -0.2930000126361847, -0.20960000157356262, -1.8641999959945679, 2.9226999282836914, 3.4045000076293945, -4.3155999183654785, 2.749000072479248, 3.600399971008301, -5.598499774932861, 1.2489999532699585, 2.115999937057495, -4.4191999435424805, -0.11659999936819077, 0.3874000012874603, -0.004800000227987766, 1.5556999444961548, 1.5442999601364136 ]

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

-652.2856

null

PW91D

kJ/mol

null

-710.81976

kJ/mol

MOPAC_2426/PM7_reference

Glutamic acid

2,426

0

1

OC(=O)CCC(C(=O)O)N

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Glutamic acid HR=PW91D H=-189.7

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

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

[ 0.002300000051036477, -0.011800000444054604, 0.15469999611377716, 1.006100058555603, -0.09920000284910202, 0.13269999623298645, 1.6675000190734863, 1.1145000457763672, -0.3578000068664551, 1.2964999675750732, 1.3904999494552612, -1.8135000467300415, 0.8287000060081482, 0.6204000115394592, -2.607100009918213, 3.193700075149536, 0.9319999814033508, -0.25699999928474426, 3.9189000129699707, 2.2744998931884766, -0.32820001244544983, 5.393700122833252, 2.05049991607666, -0.4050999879837036, 5.996600151062012, 1.0544999837875366, -0.7038000226020813, 6.057700157165527, 3.1928999423980713, -0.0820000022649765, 3.563800096511841, 0.24230000376701355, -1.045699954032898, 3.6642000675201416, 2.9184999465942383, 0.5425000190734863, 3.5922000408172607, 2.8661999702453613, -1.2175999879837036, 3.4316000938415527, 0.4163999855518341, 0.7016000151634216, 1.3378000259399414, 1.9802000522613525, 0.2806999981403351, 1.2513999938964844, -0.9190999865531921, -0.4047999978065491, 1.5443999767303467, 2.68179988861084, -2.1415998935699463, 1.3281999826431274, 2.90910005569458, -3.0803000926971436, 7.041100025177002, 3.106800079345703, -0.1264999955892563 ]

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

-793.7048

null

PW91D

kJ/mol

null

-804.215008

kJ/mol

MOPAC_2427/PM7_reference

Glutamine

2,427

0

1

NC(=O)CCC(C(=O)O)N

3.1.0

NC(=O)CCC(N)C(=O)O

2024.03.5

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

20240905

[ "PM7" ]

Glutamine HR=PW91D H=-142.4

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

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

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

[ 0.06260000169277191, -0.06859999895095825, 0.2076999992132187, 0.9904000163078308, -0.025499999523162842, -0.18330000340938568, 1.5312999486923218, 1.3415000438690186, -0.17479999363422394, 2.9686999320983887, 1.3105000257492065, -0.670799970626831, 3.4969000816345215, 2.087100028991699, -1.4205000400543213, 1.5196000337600708, 2.0260000228881836, 1.2069000005722046, 1.8593000173568726, 3.512500047683716, 1.0932999849319458, 1.8049999475479126, 4.142399787902832, 2.4667000770568848, 2.325700044631958, 5.418700218200684, 2.5810000896453857, 1.326300024986267, 3.600100040435791, 3.440200090408325, 1.5916999578475952, -0.6796000003814697, 0.2971999943256378, 2.2221999168395996, 1.520300030708313, 1.9021999835968018, 1.1398999691009521, 4.027500152587891, 0.42089998722076416, 2.313499927520752, 5.88100004196167, 3.4684998989105225, 2.7430999279022217, 5.9079999923706055, 1.8233000040054321, 2.8571999073028564, 3.6519999504089355, 0.6272000074386597, 0.5228999853134155, 1.9063999652862549, 1.682800054550171, 0.9223999977111816, 1.944100022315979, -0.9093000292778015, 3.6691999435424805, 0.29980000853538513, -0.10119999945163727, 4.605000019073486, 0.2386000007390976, -0.4174000024795532 ]

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

-595.8016

null

PW91D

kJ/mol

null

-608.428912

kJ/mol

MOPAC_2428/PM7_reference

Glutarimide

2,428

0

1

O=C1CCCC(=O)N1

3.1.0

O=C1CCCC(=O)N1

2024.03.5

C1CC(=O)NC(=O)C1

20240905

[ "PM7" ]

Glutarimide H=-94.07 HR=NIST

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

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

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

[ 0, 0, 0, 1.506100058555603, 0, 0, 2.081199884414673, 0, 1.4147000312805176, 1.4903000593185425, -1.1480000019073486, 2.230299949645996, -0.015200000256299973, -1.1404000520706177, 2.214099884033203, -0.6607999801635742, -0.5864999890327454, 1.0937999486923218, -0.6699000000953674, 0.453900009393692, -0.8970999717712402, -0.6985999941825867, -1.6019999980926514, 3.09689998626709, 1.8624000549316406, -0.8823000192642212, -0.5760999917984009, 1.868899941444397, 0.8812999725341797, -0.574400007724762, 3.1858999729156494, -0.08160000294446945, 1.3801000118255615, 1.8741999864578247, 0.9702000021934509, 1.912600040435791, 1.8473000526428223, -2.1308000087738037, 1.8504999876022339, 1.8423999547958374, -1.104599952697754, 3.285099983215332, -1.6850999593734741, -0.5871999859809875, 1.087399959564209 ]

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

-393.58888

null

NIST

kJ/mol

null

-417.140616

kJ/mol

MOPAC_2429/PM7_reference

GLY-GLY

2,429

0

1

NCC(=O)NCC(=O)O

3.1.0

NCC(=O)NCC(=O)O

2024.03.5

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

20240905

[ "PM7" ]

GLY-GLY HR=PW91D H=-136.4

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

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

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

[ -0.03350000083446503, 0.42669999599456787, -0.09380000084638596, 1.482100009918213, 0.5921000242233276, -0.17409999668598175, -0.7692999839782715, 1.3280999660491943, 0.24650000035762787, 1.909600019454956, 1.9675999879837036, 0.10779999941587448, 1.9811999797821045, -0.09049999713897705, 0.5533000230789185, 1.8531999588012695, 0.302700012922287, -1.1847000122070312, 1.5226999521255493, 2.6189000606536865, -0.5618000030517578, -2.24399995803833, -2.113800048828125, 0.7193999886512756, -1.9591000080108643, -1.073699951171875, -0.3407999873161316, -3.2897000312805176, -2.3296000957489014, 1.2661999464035034, -0.5371999740600586, -0.7971000075340271, -0.510200023651123, -2.385999917984009, -1.4285000562667847, -1.3148000240325928, -2.5178000926971436, -0.1290999948978424, -0.08340000361204147, 0.059300001710653305, -1.6095999479293823, -0.5918999910354614, 1.61489999294281, 2.2639999389648438, 1.0297000408172607, -1.1419999599456787, -2.8624000549316406, 0.9868000149726868, -1.2896000146865845, -3.552999973297119, 1.6801999807357788 ]

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

-570.6976

null

PW91D

kJ/mol

null

-564.120352

kJ/mol

MOPAC_2430/PM7_reference

Glycerol trinitrate

2,430

0

1

O=N(=O)OC(CON(=O)=O)CON(=O)=O

3.1.0

O=[N+2](=O)OCC(CO[N+2](=O)=O)O[N+2](=O)=O

2024.03.5

C(C(CON(=O)=O)ON(=O)=O)ON(=O)=O

20240905

[ "PM7" ]

Glycerol trinitrate HR=C&P1970 H=-64.7 S=130.47 CP=55.98

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

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

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

[ 0, 0, 0, 1.5401999950408936, 0, 0, 2.1052000522613525, 0, 1.4220999479293823, -0.4812000095844269, -1.0983999967575073, 0.7494999766349792, 3.498300075531006, -0.2614000141620636, 1.4151999950408936, 1.8723000288009644, 1.2610000371932983, -0.5756000280380249, 1.9333000183105469, -0.8607000112533569, -0.597000002861023, -0.4074000120162964, 0.0215000007301569, -1.0288000106811523, -0.424699991941452, 0.8574000000953674, 0.5640000104904175, 1.5582000017166138, -0.6992999911308289, 2.085599899291992, 2.0924999713897705, 1.0161000490188599, 1.8773000240325928, -0.5102999806404114, -2.3454999923706055, 0.06780000030994415, 3.867799997329712, -1.618899941444397, 1.2687000036239624, 2.8471999168395996, 1.2604999542236328, -1.6053999662399292, -0.12129999697208405, -2.350399971008301, -1.0716999769210815, -0.9397000074386597, -3.218600034713745, 0.7666000127792358, 2.9730000495910645, -2.4177000522613525, 1.1373000144958496, 5.057300090789795, -1.7662999629974365, 1.298799991607666, 3.2746999263763428, 0.19670000672340393, -1.968400001525879, 3.088099956512451, 2.3775999546051025, -1.9680999517440796 ]

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

-270.7048

null

C&P1970

kJ/mol

null

545.88648

J/mol/K

234.22032

J/mol/K

null

-344.807624

kJ/mol

MOPAC_2431/PM7_reference

Glycerol

2,431

0

1

OCC(CO)O

3.1.0

OCC(O)CO

2024.03.5

C(C(CO)O)O

20240905

[ "PM7" ]

Glycerol H=-138.1 HR=NIST

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

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

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

[ -0.06350000202655792, 0.0763000026345253, -0.12470000237226486, 1.4738999605178833, -0.01489999983459711, -0.05490000173449516, 2.1171000003814697, 1.3844000101089478, -0.006800000090152025, -0.546500027179718, 0.6732000112533569, 1.0640000104904175, 1.8348000049591064, -0.6668999791145325, -1.257099986076355, 1.7958999872207642, 2.0125999450683594, 1.211899995803833, -0.5270000100135803, -0.9125000238418579, -0.2793999910354614, -0.40720000863075256, 0.7652999758720398, -0.9190000295639038, 1.7994999885559082, -0.6334999799728394, 0.8093000054359436, 1.7835999727249146, 2.021699905395508, -0.8452000021934509, 3.220400094985962, 1.337399959564209, -0.00279999990016222, -0.4645000100135803, 0.05869999900460243, 1.823099970817566, 2.803800106048584, -0.7937999963760376, -1.30239999294281, 0.8256999850273132, 1.9306000471115112, 1.3752000331878662 ]

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

-577.8104

null

NIST

kJ/mol

null

-599.939576

kJ/mol

MOPAC_2432/PM7_reference

Glycine

2,432

0

1

NCC(=O)O

3.1.0

NCC(=O)O

2024.03.5

C(C(=O)O)N

20240905

[ "PM7" ]

Glycine HR=C&P1970 H=-93.7

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

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

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

[ 0.01889999955892563, 0.01889999955892563, 0.00009999999747378752, 1.5311000347137451, -0.012600000016391277, 0.00009999999747378752, 2.135699987411499, 1.3210999965667725, 0.0005000000237487257, 1.8974000215530396, -0.5835000276565552, 0.8895999789237976, 1.8974000215530396, -0.5827999711036682, -0.8901000022888184, -0.7009999752044678, 0.9811999797821045, 0.0003000000142492354, -0.4794999957084656, -1.2412999868392944, -0.0005000000237487257, -1.4680999517440796, -1.2848000526428223, -0.00039999998989515007, 1.8837000131607056, 1.853600025177002, -0.819100022315979, 1.8812999725341797, 1.854200005531311, 0.819100022315979 ]

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

-392.0408

null

C&P1970

kJ/mol

null

-390.120344

kJ/mol

MOPAC_2433/PM7_reference

Gold tetracarbonyl, cation

2,433

1

[O][C][Au+]([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Au]([C][O])([C][O])[C][O]

20240905

[ "CHARGE=1", "SHIFT=20", "PULAY", "PM7" ]

Gold tetracarbonyl, cation H=141.1 HR=PW91D

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

[ 79, 6, 6, 6, 6, 8, 8, 8, 8 ]

[ "Au", "C", "C", "C", "C", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.3840999603271484, 0, 0, -2.3838000297546387, 0, -0.04050000011920929, -0.03290000185370445, -0.12999999523162842, 2.378499984741211, 0.03229999914765358, 0.13369999825954437, -2.381999969482422, -3.517899990081787, 0.00039999998989515007, -0.06800000369548798, -0.05469999834895134, -0.19339999556541443, 3.510999917984009, 0.05490000173449516, 0.19979999959468842, -3.5143001079559326, 3.5185999870300293, -0.0003000000142492354, -0.006200000178068876 ]

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

590.3624

null

PW91D

kJ/mol

null

577.132592

kJ/mol

MOPAC_2434/PM7_reference

Gold(I) bromide

2,434

0

1

Br[Au]

3.1.0

Br[Au]

2024.03.5

Br[Au]

20240905

[ "PM7" ]

Gold(I) bromide D=2.87 DR=PW91D H=62.8 HR=PW91D

[ 1, 2 ]

[ 79, 35 ]

[ "Au", "Br" ]

[ 0, 0, 0, 2.303499937057495, 0, 0 ]

[ 1, 2, 1 ]

262.7552

null

PW91D

kJ/mol

null

2.87

PW91D

D

168.941552

kJ/mol

MOPAC_2435/PM7_reference

Gold(I) chloride

2,435

0

1

Cl[Au]

3.1.0

Cl[Au]

2024.03.5

Cl[Au]

20240905

[ "PM7" ]

Gold(I) chloride D=3.483 DR=PW91D H=60.2 HR=PW91D

[ 1, 2 ]

[ 79, 17 ]

[ "Au", "Cl" ]

[ 0, 0, 0, 2.3989999294281006, 0, 0 ]

[ 1, 2, 1 ]

251.8768

null

PW91D

kJ/mol

null

3.483

PW91D

D

228.856432

kJ/mol

MOPAC_2436/PM7_reference

Gold(I) di-cyanide, anion

2,436

-1

1

[N]C#[Au-]C#N

3.1.0

N#C[Au]#C[N-2]

2024.03.5

C(#N)[Au]#C[N]

20240905

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

Gold(I) di-cyanide, anion I=2.759 IR=PW91D H=54.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 79, 6, 7, 6, 7 ]

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

[ 0, 0, 0, 2.122999906539917, 0, 0, 3.2873001098632812, 0, 0, -2.122999906539917, 0, 0, -3.2873001098632812, 0, 0 ]

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

229.7016

null

PW91D

kJ/mol

2.759

null

PW91D

eV

null

294.17704

kJ/mol

MOPAC_2437/PM7_reference

Gold(I) fluoride

2,437

0

1

F[Au]

3.1.0

F[Au]

2024.03.5

F[Au]

20240905

[ "PM7" ]

Gold(I) fluoride D=4.04 DR=PW91D H=50.0 HR=PW91D

[ 1, 2 ]

[ 79, 9 ]

[ "Au", "F" ]

[ 0, 0, 0, 2.0792999267578125, 0, 0 ]

[ 1, 2, 1 ]

209.2

null

PW91D

kJ/mol

null

4.04

PW91D

D

288.386384

kJ/mol

MOPAC_2438/PM7_reference

Gold(I) iodide

2,438

0

1

I[Au]

3.1.0

I[Au]

2024.03.5

I[Au]

20240905

[ "PM7" ]

Gold(I) iodide D=2.208 DR=PW91D H=69.0 HR=PW91D

[ 1, 2 ]

[ 79, 53 ]

[ "Au", "I" ]

[ 0, 0, 0, 2.747999906539917, 0, 0 ]

[ 1, 2, 1 ]

288.696

null

PW91D

kJ/mol

null

2.208

PW91D

D

179.527072

kJ/mol

MOPAC_2439/PM7_reference

Gold(I) oxide, anion

2,439

-1

1

[Au-]=O

3.1.0

O=[Au]

2024.03.5

O=[Au]

20240905

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

Gold(I) oxide, anion H=57.1 HR=PW91D

[ 1, 2 ]

[ 79, 8 ]

[ "Au", "O" ]

[ 0, 0, 0, 1.5202000141143799, 0, 0 ]

[ 1, 2, 2 ]

238.9064

null

PW91D

kJ/mol

null

184.254992

kJ/mol

MOPAC_2440/PM7_reference

Gold(I)(H2O)4

2,440

1

O.O.O.O.[Au+]

3.1.0

O.O.O.O.[Au]

2024.03.5

O.O.O.O.[Au]

20240905

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

Gold(I)(H2O)4 H=-4.1 HR=PW91D

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

[ 79, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3117001056671143, 0, 0, -2.10260009765625, 0, -2.4226999282836914, -2.255000114440918, 0.23499999940395355, 0.17159999907016754, -4.4756999015808105, -0.29409998655319214, -3.6245999336242676, 2.266900062561035, 0.3905999958515167, 0.9258000254631042, 2.271899938583374, 0.8240000009536743, -0.5734000205993652, -5.2230000495910645, -0.7770000100135803, -3.263200044631958, -4.504700183868408, -0.4343999922275543, -4.575399875640869, -1.812000036239624, 0.7964000105857849, -2.882699966430664, -2.9870998859405518, -0.19200000166893005, -2.8355000019073486, -2.29259991645813, -0.7372000217437744, 0.4146000146865845, -2.2797000408172607, 0.19050000607967377, -0.8777999877929688 ]

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

-17.1544

null

PW91D

kJ/mol

null

-19.815424

kJ/mol

MOPAC_2441/PM7_reference

Gold(I)(NH3)4

2,441

1

[NH3][Au+]([NH3])[NH3].N

3.1.0

N.[NH3+][Au]([NH3+])[NH3+]

2024.03.5

N.[NH3][Au]([NH3])[NH3]

20240905

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

Gold(I)(NH3)4 H=154.5 HR=PW91D

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

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

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

[ 0, 0, 0, 5.206399917602539, 0, 0, -1.7319999933242798, 0, -1.6051000356674194, -1.518399953842163, -0.06989999860525131, 1.8425999879837036, 2.2960000038146973, 0.059300001710653305, 0.08889999985694885, 5.56820011138916, 0.8511000275611877, -0.38850000500679016, 5.5528998374938965, -0.09019999951124191, 0.9368000030517578, 2.6565001010894775, -0.8695999979972839, 0.2493000030517578, 2.661799907684326, 0.4056999981403351, -0.7860000133514404, -1.2786999940872192, 0.21889999508857727, -2.47379994392395, -2.4042999744415283, 0.6996999979019165, -1.3525999784469604, -2.4635000228881836, -0.05849999934434891, 1.510200023651123, -1.313599944114685, 0.7394000291824341, 2.3996999263763428, 5.559100151062012, -0.7674000263214111, -0.5412999987602234, -2.13070011138916, -0.9205999970436096, -1.6154999732971191, -1.312600016593933, -0.9192000031471252, 2.3364999294281006, 2.593600034713745, 0.666100025177002, 0.8363000154495239 ]

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

646.428

null

PW91D

kJ/mol

null

657.318952

kJ/mol

MOPAC_2442/PM7_reference

Gold(III) difluoride thiol

2,442

0

1

F[Au](S)F

3.1.0

F[Au](F)S

2024.03.5

F[Au](F)S

20240905

[ "PM7" ]

Gold(III) difluoride thiol D=1.6 DR=PW91D H=7.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 79, 16, 9, 9, 1 ]

[ "Au", "S", "F", "F", "H" ]

[ 0, 0, 0, 2.3410000801086426, 0, 0, 0.017799999564886093, 0, -1.620300054550171, -0.11129999905824661, 0.0003000000142492354, 1.5859999656677246, 2.5169999599456787, -0.014600000344216824, -1.3394999504089355 ]

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

31.7984

null

PW91D

kJ/mol

null

1.6

PW91D

D

-27.129056

kJ/mol

MOPAC_2443/PM7_reference

Gold(III) tetrafluoride, anion

2,443

-1

1

[F-][Au](F)(F)F

3.1.0

F[Au](F)(F)F

2024.03.5

F[Au](F)(F)F

20240905

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

Gold(III) tetrafluoride, anion H=-79.7 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 79, 9, 9, 9 ]

[ "F", "Au", "F", "F", "F" ]

[ 0, 0, 0, 1.7360999584197998, 0, 0, 3.472100019454956, 0, 0, 1.7360999584197998, 1.7360999584197998, 0, 1.7360999584197998, -1.7360999584197998, 0 ]

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

-333.4648

null

NIST

kJ/mol

null

-424.583952

kJ/mol

MOPAC_2444/PM7_reference

Gold, atom

2,444

0

2

[Au]

3.1.0

[Au]

2024.03.5

[Au]

20240905

[ "OPEN(11,6)", "ALLVECS", "MECI", "PM7" ]

Gold, atom H=88.0 HR=JANAF86

[ 1 ]

[ 79 ]

[ "Au" ]

[ 0, 0, 0 ]

[]

368.192

null

JANAF86

kJ/mol

null

368.192

kJ/mol

MOPAC_2445/PM7_reference

Gold, cation

2,445

1

[Au+]

3.1.0

[Au]

2024.03.5

[Au]

20240905

[ "OPEN(10,6)", "ALLVECS", "MECI", "CHARGE=1", "PM7" ]

Gold, cation H=300.7 HR=NIST

[ 1 ]

[ 79 ]

[ "Au" ]

[ 0, 0, 0 ]

[]

1,258.1288

null

NIST

kJ/mol

null

1,265.689288

kJ/mol

MOPAC_2446/PM7_reference

Gold, dimer

2,446

0

1

[Au][Au]

3.1.0

[Au][Au]

2024.03.5

[Au][Au]

20240905

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

Gold, dimer H=87.0 HR=PW91D

[ 1, 2 ]

[ 79, 79 ]

[ "Au", "Au" ]

[ 0, 0, 0, 2.8190999031066895, 0, 0 ]

[ 1, 2, 1 ]

364.008

null

PW91D

kJ/mol

null

216.75212

kJ/mol

MOPAC_2447/PM7_reference

H-Al=O

2,447

0

1

[O][AlH]

3.1.0

[O-][AlH3-]

2024.03.5

[O][AlH]

20240905

[ "PM7" ]

H-Al=O H=-8 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 13, 1 ]

[ "O", "Al", "H" ]

[ 0, 0, 0, 1.5906000137329102, 0, 0, 3.1738998889923096, 0, 0 ]

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

-33.472

null

JANAF86

kJ/mol

null

-46.178808

kJ/mol

MOPAC_2448/PM7_reference

H2SO3

2,448

0

1

OS(=O)O

3.1.0

O=[S+2](O)O

2024.03.5

OS(=O)O

20240905

[ "PM7" ]

H2SO3 H=-127.0 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.6584999561309814, 0, 0, -0.34130001068115234, 0, -1.4213000535964966, -0.23399999737739563, -1.577299952507019, 0.4593999981880188, -0.22439999878406525, -2.284899950027466, -0.1907999962568283, 2.1519999504089355, -0.3352999985218048, -0.7531999945640564 ]

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

-531.368

null

WHSMC03

kJ/mol

null

-556.463632

kJ/mol

MOPAC_2449/PM7_reference

H3Zn(Ox)3

2,449

-1

1

O=C1O[Zn-](O[C]1O)(OC(=O)C(=O)O)OC(=O)C(=O)O

3.1.0

O=C(O)C(=O)O[Zn]1(OC(=O)C(=O)O)OC(=O)[C-](O)O1

2024.03.5

C(=O)(C(=O)O[Zn]1(O[C](C(=O)O1)O)OC(=O)C(=O)O)O

20240905

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

H3Zn(Ox)3 H=-618.9 HR=PW91D

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

[ 30, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 1.843500018119812, 0, 0, 1.5343999862670898, 0, -3.1758999824523926, -3.427500009536743, 0.0003000000142492354, -0.00009999999747378752, -1.0650999546051025, -0.09799999743700027, 1.6258000135421753, -0.7888000011444092, -0.9071999788284302, -1.430400013923645, -0.605400025844574, 2.062700033187866, 0.04190000146627426, 2.544800043106079, -0.4438000023365021, -0.9689000248908997, 1.739400029182434, -0.7498999834060669, -2.2599000930786133, -1.960800051689148, -1.4012000560760498, -1.414199948310852, -2.7873001098632812, -1.0061999559402466, -0.1624000072479248, -1.3966000080108643, 1.0119999647140503, 2.141700029373169, -1.2587000131607056, 2.1642000675201416, 1.0738999843597412, -1.7776999473571777, 1.2562999725341797, 3.256700038909912, -1.909600019454956, 3.291100025177002, 1.3565000295639038, 3.7451000213623047, -0.5932000279426575, -0.9672999978065491, 1.3415000438690186, -2.0408999919891357, -2.2616000175476074, -2.458400011062622, -2.092600107192993, -2.272599935531616, -2.725399971008301, -1.9844000339508057, 0.7638999819755554, -1.8516000509262085, 3.9781999588012695, 0.6403999924659729, 0.5454999804496765, -2.2005999088287354, -2.838900089263916, -2.998699903488159, -1.6865999698638916, 1.6692999601364136 ]

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

-2,589.4776

null

PW91D

kJ/mol

null

-2,399.599312

kJ/mol

MOPAC_2450/PM7_reference

H6Si2O7

2,450

0

1

O[Si](O[Si](O)(O)O)(O)O

3.1.0

O[Si](O)(O)O[Si](O)(O)O

2024.03.5

O[Si](O)(O)O[Si](O)(O)O

20240905

[ "PM7" ]

H6Si2O7 H=-550 HR=PW91D

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

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

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

[ 0, 0, 0, 1.5720000267028809, 0, 0, 3.143399953842163, 0, 0.059700001031160355, 3.6602001190185547, 1.215000033378601, 0.933899998664856, 3.6635000705718994, -1.3487000465393066, 0.7067999839782715, 3.7411999702453613, 0.13210000097751617, -1.4004000425338745, -0.5453000068664551, -1.4055999517440796, 0.4851999878883362, -0.5519999861717224, 1.121000051498413, 0.9726999998092651, -0.5368000268936157, 0.2809999883174896, -1.4631999731063843, 3.6679999828338623, 1.298799991607666, 1.8895000219345093, 3.6717000007629395, -2.227400064468384, 0.3244999945163727, 3.7999000549316406, 0.9172999858856201, -1.948099970817566, -0.618399977684021, -1.7371000051498413, 1.382099986076355, -0.5625, 2.070499897003174, 0.840399980545044, -0.5723999738693237, -0.32249999046325684, -2.2076001167297363 ]

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

-2,301.2

null

PW91D

kJ/mol

null

-2,276.171312

kJ/mol

MOPAC_2451/PM7_reference

Hafnium(I) bromide

2,451

0

2

Br[Hf]

3.1.0

Br[Hf]

2024.03.5

Br[Hf]

20240905

[ "UHF", "PM7" ]

Hafnium(I) bromide I=5.676 IR=PW91D D=1.433 DR=PW91D H=45.2 HR=PW91D

[ 1, 2 ]

[ 35, 72 ]

[ "Br", "Hf" ]

[ 0, 0, 0, 2.3122000694274902, 0, 0 ]

[ 1, 2, 1 ]

189.1168

null

PW91D

kJ/mol

5.676

null

PW91D

eV

null

1.433

PW91D

D

169.401792

kJ/mol

MOPAC_2452/PM7_reference

Hafnium(I) iodide

2,452

0

2

I[Hf]

3.1.0

I[Hf]

2024.03.5

I[Hf]

20240905

[ "UHF", "PM7" ]

Hafnium(I) iodide I=4.745 IR=PW91D D=3.714 DR=PW91D H=58.1 HR=PW91D

[ 1, 2 ]

[ 53, 72 ]

[ "I", "Hf" ]

[ 0, 0, 0, 2.6673998832702637, 0, 0 ]

[ 1, 2, 1 ]

243.0904

null

PW91D

kJ/mol

4.745

null

PW91D

eV

null

3.714

PW91D

D

276.256968

kJ/mol

MOPAC_2453/PM7_reference

Hafnium(IV) (O-s-C4H9)4

2,453

0

1

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

3.1.0

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

2024.03.5

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

20240905

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

Hafnium(IV) (O-s-C4H9)4 I=5.824 IR=PW91D H=-408.5 HR=PW91D

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

[ 72, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.04969999939203262, -0.2295999974012375, 0.13169999420642853, 1.7142000198364258, -0.49959999322891235, 0.7260000109672546, 2.9421000480651855, 0.17339999973773956, 0.6123999953269958, 3.247299909591675, 0.5318999886512756, -0.8440999984741211, 2.9421000480651855, 1.4168000221252441, 1.518399953842163, -1.1277999877929688, -1.5384000539779663, 0.9467999935150146, -1.1574000120162964, -2.0920000076293945, 2.2448999881744385, -1.3150999546051025, -1, 3.3060998916625977, 0.0917000025510788, -2.953000068664551, 2.4971001148223877, -0.5774999856948853, 1.486199975013733, 0.6984999775886536, -1.2487000226974487, 2.5625, 0.07810000330209732, -1.2253999710083008, 3.684799909591675, 1.1369999647140503, -2.6833999156951904, 2.151900053024292, -0.265500009059906, -0.15860000252723694, -0.32330000400543213, -1.7367000579833984, -0.6534000039100647, -1.2242000102996826, -2.702399969100952, 0.12439999729394913, -2.5397000312805176, -2.6275999546051025, -0.41839998960494995, -0.5080000162124634, -4.048299789428711, 2.875200033187866, 1.0139000415802002, 2.9893999099731445, 0.12559999525547028, -4.1508002281188965, 1.551300048828125, 0.15489999949932098, 4.331699848175049, 1.2103999853134155, -1.399899959564209, 0.6477000117301941, -4.222899913787842, 3.6549999713897705, -0.6018999814987183, 0.9898999929428101, 4.3043999671936035, 0.7836999893188477, -0.9729999899864197, 2.6575000286102295, 1.3840999603271484, -1.1996999979019165, 3.0248000621795654, -0.31279999017715454, -1.5099999904632568, 3.8480000495910645, 2.0183000564575195, 1.3234000205993652, 2.0834999084472656, 2.073199987411499, 1.2687000036239624, -2.0780999660491943, -2.7249999046325684, 2.18530011177063, -1.6482000350952148, -1.4227999448776245, 4.258800029754639, -2.0601000785827637, -0.25529998540878296, 2.9944000244140625, -0.38119998574256897, -0.45730000734329224, 3.49429988861084, 0.09769999980926514, -3.2929999828338623, 3.5490000247955322, 1.0151000022888184, -2.349900007247925, 2.3761000633239746, -0.6766999959945679, 2.85509991645813, -0.8320000171661377, -1.996000051498413, 4.440100193023682, 0.9074000120162964, -1.4930000305175781, 3.2504000663757324, 2.121500015258789, -3.2934000492095947, 3.0183000564575195, -0.536899983882904, -3.1631999015808105, 1.6548999547958374, 0.5877000093460083, -2.7172999382019043, 1.4521000385284424, -1.1089999675750732, -1.7396999597549438, -1.3746999502182007, -2.506500005722046, -0.10170000046491623, -3.1870999336242676, -3.4802000522613525, -0.11640000343322754, -3.1026999950408936, -1.7172000408172607, 1.2064000368118286, -2.3570001125335693, -2.6187000274658203, -0.5095999836921692, -1.2263000011444092, -4.88070011138916, 0.621999979019165, -0.12710000574588776, -4.073400020599365, 2.753700017929077, 1.8876999616622925, 3.637399911880493, 3.7785000801086426, 0.48240000009536743, 3.3057000637054443, 2.020900011062622, 0.3474000096321106, 3.1733999252319336, 1.048200011253357, -4.727700233459473, 1.6719000339508057, 0.07639999687671661, -3.824899911880493, 0.503600001335144, -0.7190999984741211, -4.826300144195557, 1.721500039100647, 0.2029000073671341, 5.084700107574463, 2.003499984741211, 0.4260999858379364, 4.820099830627441, 0.2687999904155731, 0.9240999817848206, 3.5757999420166016, 1.4275000095367432, -1.187000036239624, 1.2187000513076782, -5.132199764251709, -1.3341000080108643, 1.3417999744415283, -3.3731000423431396, -2.434999942779541, 0.29670000076293945, -4.285399913787842 ]

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

-1,709.164

null

PW91D

kJ/mol

5.824

null

PW91D

eV

null

-1,631.124032

kJ/mol

MOPAC_2454/PM7_reference

Hafnium(IV) hexabromide

2,454

-2

1

[Br-2][Hf](Br)(Br)(Br)(Br)Br

3.1.0

Br[Hf](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Hf](Br)(Br)(Br)(Br)Br

20240905

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

Hafnium(IV) hexabromide I=-0.961 IR=PW91D H=-284.9 HR=PW91D

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

[ 35, 72, 35, 35, 35, 35, 35 ]

[ "Br", "Hf", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.541800022125244, 0, 0, 2.5418999195098877, 0, 2.541800022125244, 5.083600044250488, 0, 0, 2.541800022125244, 0.0034000000450760126, -2.541800022125244, 2.5413999557495117, -2.5416998863220215, -0.0024999999441206455, 2.5423998832702637, 2.5418999195098877, 0.0032999999821186066 ]

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

-1,192.0216

null

PW91D

kJ/mol

-0.961

null

PW91D

eV

null

-1,239.313352

kJ/mol

MOPAC_2455/PM7_reference

Hafnium(IV) hexafluoride

2,455

-2

1

[F-2][Hf](F)(F)(F)(F)F

3.1.0

F[Hf](F)(F)(F)(F)F

2024.03.5

F[Hf](F)(F)(F)(F)F

20240905

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

Hafnium(IV) hexafluoride I=-1.67 IR=PW91D H=-593.3 HR=PW91D

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

[ 9, 72, 9, 9, 9, 9, 9 ]

[ "F", "Hf", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8961999416351318, 0, 0, 1.899399995803833, 0, 1.8961999416351318, 3.7923998832702637, -0.003000000026077032, -0.0032999999821186066, 1.8956999778747559, 0.0015999999595806003, -1.8961999416351318, 1.8934999704360962, -1.8961999416351318, 0.00009999999747378752, 1.8968000411987305, 1.8961999416351318, 0.002099999925121665 ]

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

-2,482.3672

null

PW91D

kJ/mol

-1.67

null

PW91D

eV

null

-2,556.57044

kJ/mol

MOPAC_2456/PM7_reference

Hafnium(IV) hexaiodide, dianion

2,456

-2

1

[I-2][Hf](I)(I)(I)(I)I

3.1.0

I[Hf](I)(I)(I)(I)I

2024.03.5

I[Hf](I)(I)(I)(I)I

20240905

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

Hafnium(IV) hexaiodide, dianion I=-0.951 IR=PW91D H=-186.6 HR=PW91D

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

[ 53, 72, 53, 53, 53, 53, 53 ]

[ "I", "Hf", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.8666000366210938, 0, 0, 2.866499900817871, 0, 2.8666000366210938, 5.73330020904541, 0.0005000000237487257, 0, 2.8668999671936035, 0.0020000000949949026, -2.8666000366210938, 2.8666999340057373, -2.8666000366210938, -0.00430000014603138, 2.8666000366210938, 2.8666000366210938, 0.004999999888241291 ]

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

-780.7344

null

PW91D

kJ/mol

-0.951

null

PW91D

eV

null

-815.436496

kJ/mol

MOPAC_2457/PM7_reference

Hafnium(IV) hexaquo

2,457

4

1

O.O.O.O.O.O.[Hf+4]

3.1.0

O.O.O.O.O.O.[Hf]

2024.03.5

O.O.O.O.O.O.[Hf]

20240905

[ "SHIFT=20", "CHARGE=4", "PULAY", "PM7" ]

Hafnium(IV) hexaquo I=27.06 IR=PW91D H=806.6 HR=PW91D

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

[ 72, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Hf", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0236001014709473, 0, 0, -0.0024999999441206455, 0, -2.0234999656677246, -0.004800000227987766, -2.0243000984191895, -0.004800000227987766, 0.005499999970197678, -0.007699999958276749, 2.024199962615967, -0.005400000140070915, 2.0234999656677246, 0.001500000013038516, -2.024199962615967, -0.00139999995008111, 0.00930000003427267, 2.703900098800659, 0.000699999975040555, -0.8116999864578247, 2.703900098800659, -0.000699999975040555, 0.8116000294685364, -2.7079999446868896, -0.0012000000569969416, -0.7991999983787537, -2.700500011444092, -0.0019000000320374966, 0.8238999843597412, 0.8051000237464905, -2.7063000202178955, -0.007199999876320362, -0.8180000185966492, -2.702399969100952, -0.005100000184029341, -0.8188999891281128, 2.7016000747680664, 0.0024999999441206455, 0.8044999837875366, 2.7060000896453857, 0.0012000000569969416, -0.003000000026077032, -0.8116999864578247, -2.7037999629974365, -0.0038999998942017555, 0.8116999864578247, -2.7039999961853027, 0.007199999876320362, 0.8011999726295471, 2.7074999809265137, 0.007699999958276749, -0.8219000101089478, 2.7011001110076904 ]

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

3,374.8144

null

PW91D

kJ/mol

27.06

null

PW91D

eV

null

3,435.9008

kJ/mol

MOPAC_2458/PM7_reference

Hafnium(IV) oxide dibromide

2,458

0

1

[O][Hf](Br)Br

3.1.0

[O-][Hf](Br)Br

2024.03.5

[O][Hf](Br)Br

20240905

[ "PULAY", "PM7" ]

Hafnium(IV) oxide dibromide D=2.511 DR=PW91D H=-148.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 72, 35, 8 ]

[ "Br", "Hf", "Br", "O" ]

[ 0, 0, 0, 2.461400032043457, 0, 0, 2.7395999431610107, 0, 2.447200059890747, 2.6940999031066895, 1.718400001525879, -0.2533000111579895 ]

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

-619.232

null

PW91D

kJ/mol

null

2.511

PW91D

D

-542.514176

kJ/mol

MOPAC_2459/PM7_reference

Hafnium(IV) oxide dichloride

2,459

0

1

[O][Hf](Cl)Cl

3.1.0

[O-][Hf](Cl)Cl

2024.03.5

[O][Hf](Cl)Cl

20240905

[ "PM7" ]

Hafnium(IV) oxide dichloride D=1.862 DR=PW91D H=-167.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 72, 17, 8 ]

[ "Cl", "Hf", "Cl", "O" ]

[ 0, 0, 0, 2.162600040435791, 0, 0, 2.487799882888794, 0, 2.1377999782562256, 2.4693000316619873, 1.6926000118255615, -0.36010000109672546 ]

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

-701.6568

null

PW91D

kJ/mol

null

1.862

PW91D

D

-656.662064

kJ/mol

MOPAC_2460/PM7_reference

Hafnium(IV) oxide difluoride

2,460

0

1

[O][Hf](F)F

3.1.0

[O-][Hf](F)F

2024.03.5

[O][Hf](F)F

20240905

[ "PM7" ]

Hafnium(IV) oxide difluoride D=2.426 DR=PW91D H=-256.3 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 72, 9, 8 ]

[ "F", "Hf", "F", "O" ]

[ 0, 0, 0, 1.8594000339508057, 0, 0, 2.2137999534606934, 0, 1.825600028038025, 2.1524999141693115, 1.6797000169754028, -0.3456999957561493 ]

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

-1,072.3592

null

PW91D

kJ/mol

null

2.426

PW91D

D

-1,013.189072

kJ/mol

MOPAC_2461/PM7_reference

Hafnium(IV) oxide diiodide

2,461

0

1

I[Hf](=O)I

3.1.0

O=[Hf](I)I

2024.03.5

O=[Hf](I)I

20240905

[ "PM7" ]

Hafnium(IV) oxide diiodide D=2.511 DR=PW91D H=-113.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 72, 53, 8 ]

[ "I", "Hf", "I", "O" ]

[ 0, 0, 0, 2.7929999828338623, 0, 0, 4.898200035095215, 0, 1.8361999988555908, 3.3984999656677246, 0.018799999728798866, -1.6256999969482422 ]

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

-472.792

null

PW91D

kJ/mol

null

2.511

PW91D

D

-184.602264

kJ/mol

MOPAC_2462/PM7_reference

Hafnium(IV) pentafluoride, anion

2,462

-1

1

[F-][Hf](F)(F)(F)F

3.1.0

F[Hf](F)(F)(F)F

2024.03.5

F[Hf](F)(F)(F)F

20240905

[ "SHIFT=20", "CHARGE=-1", "PM7" ]

Hafnium(IV) pentafluoride, anion H=-568.8 HR=NIST

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

[ 9, 72, 9, 9, 9, 9 ]

[ "F", "Hf", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8640999794006348, 0, 0, 1.8425999879837036, 0, 1.8687000274658203, 1.9228999614715576, -1.624500036239624, -0.9178000092506409, 3.7244999408721924, 0.10989999771118164, 0.041200000792741776, 1.8250000476837158, 1.6018999814987183, -0.9624999761581421 ]

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

-2,379.8592

null

NIST

kJ/mol

null

-2,361.675536

kJ/mol

MOPAC_2463/PM7_reference

Hafnium(IV) tetra(diethylamine)

2,463

0

1

CCN([Hf](N(CC)CC)(N(CC)CC)N(CC)CC)CC

3.1.0

CCN(CC)[Hf](N(CC)CC)(N(CC)CC)N(CC)CC

2024.03.5

CCN(CC)[Hf](N(CC)CC)(N(CC)CC)N(CC)CC

20240905

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

Hafnium(IV) tetra(diethylamine) I=4.298 IR=PW91D H=-115.3 HR=PW91D

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

[ 72, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.07519999891519547, 0.08070000261068344, 0.015200000256299973, 1.9881999492645264, 0.26179999113082886, 0.09290000051259995, 2.628200054168701, 1.5307999849319458, -0.2705000042915344, 3.081899881362915, 1.6210999488830566, -1.7400000095367432, 2.883699893951416, -0.8968999981880188, 0.18150000274181366, -0.7473999857902527, -0.3621000051498413, 1.920799970626831, 3.0295000076293945, -1.6969000101089478, -1.126099944114685, -0.9627000093460083, -2.833400011062622, -0.45829999446868896, 0.13230000436306, -3.905100107192993, -0.2872999906539917, -0.8389999866485596, 1.784000039100647, -0.8676000237464905, -0.3398999869823456, -1.6765999794006348, -2.556299924850464, -1.7073999643325806, -1.5333000421524048, -3.250999927520752, 0.16089999675750732, -0.9383000135421753, 2.9223999977111816, -0.4408999979496002, -1.618899941444397, -1.0973000526428223, 1.2064000368118286, 0.04529999941587448, 3.4788999557495117, -2.0028998851776123, 0.18289999663829803, 2.443700075149536, -1.8396999835968018, 1.451799988746643, 3.3015999794006348, -0.586899995803833, 2.1203999519348145, -2.2723000049591064, -1.8938000202178955, 2.2116000652313232, -3.085900068283081, -1.4803999662399292, 2.8440001010894775, -0.08500000089406967, -0.46889999508857727, 3.8594000339508057, 0.4821999967098236, 3.5097999572753906, 1.6926000118255615, 0.39489999413490295, 1.934399962425232, 2.380000114440918, -0.0544000007212162, 3.432800054550171, 2.629300117492676, -1.9767999649047852, 2.2644999027252197, 1.38100004196167, -2.4267001152038574, 3.899600028991699, 0.9229999780654907, -1.944700002670288, 2.516700029373169, -1.579300045967102, 0.9855999946594238, 3.8915998935699463, -0.554099977016449, 0.5144000053405762, 3.84879994392395, -2.4159998893737793, -1.0562000274658203, 3.2207999229431152, -1.0407999753952026, -1.9793000221252441, 2.1110000610351562, -2.253700017929077, -1.3529000282287598, -1.8036999702453613, -3.251699924468994, -1.0571000576019287, -1.3978999853134155, -2.5980000495910645, 0.5436999797821045, -0.26840001344680786, -4.795300006866455, 0.20360000431537628, 0.9603999853134155, -3.526099920272827, 0.3224000036716461, 0.5482000112533569, -4.206299781799316, -1.253100037574768, 0.3472999930381775, -0.8804000020027161, -2.927299976348877, 0.12960000336170197, -2.6419999599456787, -2.8601999282836914, -1.5957000255584717, -1.5235999822616577, -4.337800025939941, -2.2047998905181885, -0.6033999919891357, -2.949700117111206, -2.377500057220459, -2.356100082397461, -2.9851999282836914, -0.43799999356269836, -1.3523999452590942, 3.7662999629974365, 0.6869000196456909, -1.8148000240325928, 2.471299886703491, 1.7685999870300293, -0.40560001134872437, 4.30019998550415, 0.7384999990463257, 0.9627000093460083, 3.846299886703491, 1.9285000562667847, 0.34389999508857727, 2.7072999477386475, -2.7035000324249268, 0.3959999978542328, 1.6008000373840332, -2.5074000358581543, -0.605400025844574, 3.0534000396728516, -2.8089001178741455, 1.9176000356674194, 3.498699903488159, -1.2015000581741333, 2.1928000450134277, 2.8071000576019287, -1.3773000240325928, 1.2196999788284302, 4.265999794006348, 0.07530000060796738, 1.3575999736785889, -2.7462000846862793, -0.037700001150369644, 3.088599920272827, -2.3420000076293945, -1.6857999563217163, 2.243299961090088, -4.158400058746338, -2.4665000438690186, 3.1066999435424805, -2.827500104904175, -2.537100076675415, 1.3456000089645386, -2.888000011444092, -2.225600004196167, 3.3812999725341797, -0.7170000076293945, -2.0727999210357666, 2.4022998809814453, 0.7505000233650208, -0.9842000007629395, 4.687699794769287, 0.9764000177383423, 0.1590999960899353, 4.277200222015381, -0.31150001287460327, 0.19820000231266022, 3.3961000442504883, 1.216599941253662 ]

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

-482.4152

null

PW91D

kJ/mol

4.298

null

PW91D

eV

null

-546.928296

kJ/mol

MOPAC_2464/PM7_reference

Hafnium(IV) tetra(dimethylamine)

2,464

0

1

CN([Hf](N(C)C)(N(C)C)N(C)C)C

3.1.0

CN(C)[Hf](N(C)C)(N(C)C)N(C)C

2024.03.5

CN(C)[Hf](N(C)C)(N(C)C)N(C)C

20240905

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

Hafnium(IV) tetra(dimethylamine) I=4.434 IR=PW91D H=-72.1 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, 36, 37 ]

[ 72, 7, 6, 1, 6, 7, 1, 6, 1, 7, 6, 1, 6, 7, 1, 6, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0696001052856445, 0, 0, 2.8090999126434326, 0, 1.2698999643325806, 3.122999906539917, 1.0118000507354736, 1.579699993133545, 2.819999933242798, 0.6230999827384949, -1.0978000164031982, -0.6195999979972839, -1.6878999471664429, -1.0253000259399414, 3.052500009536743, 1.6857999563217163, -0.9097999930381775, -1.7599999904632568, 1.4467999935150146, -2.0797998905181885, -1.2496999502182007, 1.5266000032424927, -3.055000066757202, -0.6136000156402588, 0.053700000047683716, 1.976099967956543, -0.12620000541210175, 2.9149999618530273, -0.9997000098228455, -0.8514999747276306, 3.7493999004364014, -0.9516000151634216, 0.3720000088214874, -2.5971999168395996, -1.6169999837875366, -0.8485000133514404, 1.6370999813079834, -0.9420999884605408, 0.603600025177002, -3.4579999446868896, -0.9661999940872192, -1.8708000183105469, -2.3664000034332275, -0.6628999710083008, -1.7263000011444092, -3.1598000526428223, 0.0908999964594841, -1.4620000123977661, 1.1547000408172607, 2.4537999629974365, -2.5344998836517334, 0.8953999876976013, 2.4591000080108643, -0.8101000189781189, -1.1886999607086182, 2.734299898147583, -0.5788000226020813, -1.0103000402450562, 3.8015999794006348, 3.712399959564209, -0.629800021648407, 1.173699975013733, 2.2039999961853027, -0.42559999227523804, 2.092900037765503, 2.2683000564575195, 0.5598999857902527, -2.053100109100342, 3.7748000621795654, 0.0843999981880188, -1.246399998664856, -2.5608999729156494, 2.2077999114990234, -2.043800115585327, -2.253700017929077, 0.4575999975204468, -2.043800115585327, 0.5580000281333923, 3.0404999256134033, -0.14149999618530273, 0.46790000796318054, 3.031100034713745, -1.9229999780654907, -0.00839999970048666, -2.9830000400543213, -2.5806000232696533, 1.3249000310897827, -2.077199935913086, -1.8305000066757202, -2.618799924850464, -1.6548999547958374, -0.2687000036239624, -2.3157999515533447, -2.827199935913086, -1.5648000240325928, -1.3431999683380127, 2.061000108718872, 1.829699993133545, -1.1655999422073364, 1.4306000471115112, 3.4823999404907227, -1.8431999683380127, -1.5721999406814575, 2.669300079345703, -0.12770000100135803, -1.9865000247955322, 2.390399932861328 ]

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

-301.6664

null

PW91D

kJ/mol

4.434

null

PW91D

eV

null

-320.624104

kJ/mol

MOPAC_2465/PM7_reference

Hafnium(IV) tetra(isopropoxide)

2,465

0

1

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

3.1.0

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

2024.03.5

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

20240905

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

Hafnium(IV) tetra(isopropoxide) I=5.672 IR=PW91D H=-387.7 HR=PW91D

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

[ 72, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.88100004196167, 0, 0, 2.8647000789642334, 0, 1.0111000537872314, 2.7502999305725098, 1.2522000074386597, 1.8827999830245972, 2.7815001010894775, -1.2864999771118164, 1.8341000080108643, -0.49129998683929443, -1.8042000532150269, -0.2387000024318695, -1.5950000286102295, -2.5796000957489014, 0.16439999639987946, -2.865000009536743, -2.1089000701904297, -0.5494999885559082, -1.7503000497817993, -2.575900077819824, 1.6863000392913818, -0.7321000099182129, 0.6617000102996826, 1.6065000295639038, -1.5742000341415405, 1.7589000463485718, 1.8919999599456787, -2.9189999103546143, 1.617300033569336, 1.1785000562667847, -0.8761000037193298, 3.0755999088287354, 1.5441999435424805, -0.644599974155426, 0.9979000091552734, -1.462399959564209, -0.05810000002384186, 1.4347000122070312, -2.6705000400543213, 0.3919999897480011, 0.24390000104904175, -3.516700029373169, 1.0872999429702759, 2.4086999893188477, -2.3866000175476074, 3.800600051879883, 0.023499999195337296, 0.39730000495910645, 3.615499973297119, 1.344499945640564, 2.547100067138672, 1.8538000583648682, 1.236199975013733, 2.516200065612793, 2.6989998817443848, 2.1559998989105225, 1.264799952507019, 3.7030999660491943, -1.4519000053405762, 2.400099992752075, 2.629300117492676, -2.1556999683380127, 1.1786999702453613, 1.951200008392334, -1.2732000350952148, 2.5490000247955322, -1.2862999439239502, -3.592400074005127, -0.2013999968767166, -3.6491000652313232, -2.8701000213623047, -0.4984999895095825, -2.6582999229431152, -1.908400058746338, -1.6095000505447388, -3.2679998874664307, -1.1857000589370728, -0.12070000171661377, -2.4958999156951904, -3.3101999759674072, 2.0051000118255615, -2.0632998943328857, -1.5980000495910645, 2.0738000869750977, -0.8001999855041504, -2.822700023651123, 2.1760001182556152, -1.6943000555038452, 1.649899959564209, 2.9997000694274902, -3.6359000205993652, 2.3598999977111816, 1.5434000492095947, -3.349600076675415, 0.6229000091552734, 1.3457000255584717, -2.830899953842163, 1.7581000328063965, 0.09229999780654907, -1.398900032043457, 3.9256999492645264, 1.9941999912261963, -0.8378999829292297, 3.251699924468994, 0.461899995803833, 0.15620000660419464, 3.0815000534057617, 1.9147000312805176, -0.9233999848365784, 1.960800051689148, -3.1470999717712402, 0.5932000279426575, 0.5475000143051147, -4.548399925231934, -0.3813000023365021, -0.5351999998092651, -3.5378000736236572, 1.3062000274658203, -0.22290000319480896, -3.1275999546051025, 1.419700026512146, 2.9000000953674316, -3.3062000274658203, 1.9605000019073486, 1.9036999940872192, -1.9510999917984009, 0.7753999829292297, 3.185499906539917, -1.6796000003814697 ]

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

-1,622.1368

null

PW91D

kJ/mol

5.672

null

PW91D

eV

null

-1,568.548128

kJ/mol

MOPAC_2466/PM7_reference

Hafnium(IV) tetrabromide

2,466

0

1

Br[Hf](Br)(Br)Br

3.1.0

Br[Hf](Br)(Br)Br

2024.03.5

Br[Hf](Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Hafnium(IV) tetrabromide I=7.657 IR=PW91D H=-175.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 72, 35, 35, 35 ]

[ "Br", "Hf", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.435499906539917, 0, 0, 3.2548999786376953, 0, 2.293600082397461, 3.2458999156951904, -1.9838999509811401, -1.1571999788284302, 3.2414000034332275, 1.9917999505996704, -1.1466000080108643 ]

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

-733.8736

null

PW91D

kJ/mol

7.657

null

PW91D

eV

null

-640.357016

kJ/mol

MOPAC_2467/PM7_reference

Hafnium(IV) tetrachloride

2,467

0

1

Cl[Hf](Cl)(Cl)Cl

3.1.0

Cl[Hf](Cl)(Cl)Cl

2024.03.5

Cl[Hf](Cl)(Cl)Cl

20240905

[ "PM7" ]

Hafnium(IV) tetrachloride I=8.454 IR=PW91D H=-220.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 17, 72, 17, 17, 17 ]

[ "Cl", "Hf", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1357998847961426, 0, 0, 2.851599931716919, 0, 2.0123000144958496, 2.8473000526428223, -1.7441999912261963, -1.0062999725341797, 2.844899892807007, 1.7407000064849854, -1.0140999555587769 ]

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

-923.4088

null

PW91D

kJ/mol

8.454

null

PW91D

eV

null

-898.589312

kJ/mol

MOPAC_2468/PM7_reference

Hafnium(IV) tetrafluoride

2,468

0

1

F[Hf](F)(F)F

3.1.0

F[Hf](F)(F)F

2024.03.5

F[Hf](F)(F)F

20240905

[ "PM7" ]

Hafnium(IV) tetrafluoride I=10.205 IR=PW91D H=-418.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 9, 72, 9, 9, 9 ]

[ "F", "Hf", "F", "F", "F" ]

[ 0, 0, 0, 1.8353999853134155, 0, 0, 2.4489998817443848, 0, 1.7297999858856201, 2.4484000205993652, -1.4947999715805054, -0.8708999752998352, 2.4433000087738037, 1.5017000436782837, -0.8623999953269958 ]

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

-1,750.5856

null

PW91D

kJ/mol

10.205

null

PW91D

eV

null

-1,620.777

kJ/mol

MOPAC_2469/PM7_reference

Hafnium, atom

2,469

0

3

[Hf]

3.1.0

[Hf]

2024.03.5

[Hf]

20240905

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

Hafnium, atom HR=CRC H=148.0

[ 1 ]

[ 72 ]

[ "Hf" ]

[ 0, 0, 0 ]

[]

619.232

null

CRC

kJ/mol

null

553.848632

kJ/mol

MOPAC_2470/PM7_reference

Hafnium, cation

2,470

1

2

[Hf+]

3.1.0

[Hf]

2024.03.5

[Hf]

20240905

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

Hafnium, cation HR=NIST H=297.6

[ 1 ]

[ 72 ]

[ "Hf" ]

[ 0, 0, 0 ]

[]

1,245.1584

null

NIST

kJ/mol

null

1,184.410904

kJ/mol

MOPAC_2471/PM7_reference

Hafnium, dimer

2,471

0

1

[Hf]#[Hf]

3.1.0

[Hf]#[Hf]

2024.03.5

[Hf]#[Hf]

20240905

[ "GEO-OK", "FIELD=(0,0.01,0)", "PM7" ]

Hafnium, dimer H=251.4 HR=PW91D

[ 1, 2 ]

[ 72, 72 ]

[ "Hf", "Hf" ]

[ 0, 0, 0, 2.711400032043457, 0, 0 ]

[ 1, 2, 3 ]

1,051.8576

null

PW91D

kJ/mol

null

1,576.88684

kJ/mol

MOPAC_2472/PM7_reference

HCO, cation

2,472

1

[CH][O+]

3.1.0

[CH-2][O-]

2024.03.5

[CH][O]

20240905

[ "CHARGE=1", "PM7" ]

HCO, cation HR=CCHP1974 H=199

[ 1, 2, 3 ]

[ 8, 6, 1 ]

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

[ 0, 0, 0, 1.1238000392913818, 0, 0, 2.210700035095215, 0, 0 ]

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

832.616

null

CCHP1974

kJ/mol

null

762.990056

kJ/mol

MOPAC_2473/PM7_reference

HCO

2,473

0

2

[CH]=O

3.1.0

[CH-]=O

2024.03.5

[CH]=O

20240905

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

HCO H=10.4 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 6, 1 ]

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

[ 0, 0, 0, 1.1604000329971313, 0, 0, 2.0100998878479004, 0, 0.6085000038146973 ]

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

43.5136

null

JANAF86

kJ/mol

null

-10.614808

kJ/mol

MOPAC_2474/PM7_reference

HCOF

2,474

0

1

FC=O

3.1.0

O=CF

2024.03.5

C(=O)F

20240905

[ "PM7" ]

HCOF D=2.02 H=-90.0 HR=JANAF86 DR=MCC1963

[ 1, 2, 3, 4 ]

[ 8, 6, 9, 1 ]

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

[ 0, 0, 0, 1.1912000179290771, 0, 0, 1.794600009918213, 0, 1.191100001335144, 1.8849999904632568, 0, -0.8496000170707703 ]

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

-376.56

null

JANAF86

kJ/mol

null

2.02

MCC1963

D

-353.644232

kJ/mol

MOPAC_2475/PM7_reference

Helium, atom

2,475

0

1

[He]

3.1.0

[He]

2024.03.5

[He]

20240905

[ "PM7" ]

Helium, atom H=0.00 HR=CRC

[ 1 ]

[ 2 ]

[ "He" ]

[ 0, 0, 0 ]

[]

0

null

CRC

kJ/mol

null

0

kJ/mol

MOPAC_2476/PM7_reference

Heptadecane

2,476

0

1

CCCCCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCCCC

20240905

[ "INT", "PM7" ]

Heptadecane H=-94.15 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 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", "C", "C", "H", "H", "H", "H", "C", "H", "H", "C", "H", "H", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.077399969100952, 0, 1.4332000017166138, 3.6112000942230225, -0.0013000000035390258, 1.4277000427246094, 4.15939998626709, 0.0007999999797903001, 2.8603999614715576, 5.693399906158447, -0.0017000000225380063, 2.853100061416626, 6.243000030517578, 0.0024999999441206455, 4.285200119018555, 7.776899814605713, -0.0010000000474974513, 4.276500225067139, 8.327799797058105, 0.004999999888241291, 5.708099842071533, 9.861700057983398, 0.00039999998989515007, 5.698200225830078, 10.413599967956543, 0.008500000461935997, 7.12939977645874, -0.40049999952316284, -0.8834999799728394, 0.5094000101089478, -0.4004000127315521, 0.8838000297546387, 0.508899986743927, -0.396699994802475, -0.00019999999494757503, -1.0211000442504883, 1.9062999486923218, -0.8828999996185303, -0.5496000051498413, 1.9061000347137451, 0.8830999732017517, -0.5493000149726868, 1.7005000114440918, 0.8830999732017517, 1.981600046157837, 1.6985000371932983, -0.8817999958992004, 1.9823999404907227, 3.9881999492645264, 0.8805999755859375, 0.8772000074386597, 3.9870998859405518, -0.8851000070571899, 0.8794000148773193, 3.784600019454956, 0.8855000138282776, 3.4077999591827393, 3.7813000679016113, -0.8802000284194946, 3.4117000102996826, 6.06790018081665, -0.8866999745368958, 2.305799961090088, 6.070400238037109, 0.8791000247001648, 2.300600051879883, 5.8694000244140625, 0.8883000016212463, 4.831600189208984, 5.865099906921387, -0.8773999810218811, 4.838399887084961, 8.150500297546387, -0.8870000243186951, 3.730299949645996, 8.15410041809082, 0.878600001335144, 3.7223000526428223, 7.9552998542785645, 0.8920999765396118, 6.253399848937988, 7.949699878692627, -0.8736000061035156, 6.2631001472473145, 10.234199523925781, -0.886900007724762, 5.153299808502197, 10.239100456237793, 0.8787999749183655, 5.142199993133545, 10.0423002243042, 0.8967999815940857, 7.673399925231934, 10.035099983215332, -0.8689000010490417, 7.686200141906738, 11.947600364685059, 0.002400000113993883, 7.118500232696533, 12.500100135803223, 0.01269999984651804, 8.549599647521973, 12.325599670410156, 0.8791999816894531, 6.5605998039245605, 12.31879997253418, -0.8865000009536743, 6.575399875640869, 12.130200386047363, 0.9025999903678894, 9.092000007629395, 12.121100425720215, -0.863099992275238, 9.108400344848633, 14.034099578857422, 0.004900000058114529, 8.538100242614746, 14.404000282287598, -0.8853999972343445, 7.996399879455566, 14.412699699401855, 0.8802000284194946, 7.9781999588012695, 14.587300300598145, 0.01730000041425228, 9.968700408935547, 14.208200454711914, -0.8568000197410583, 10.529899597167969, 14.218500137329102, 0.9078999757766724, 10.51039981842041, 16.12179946899414, 0.00839999970048666, 9.958900451660156, 16.67639923095703, 0.0215000007301569, 11.383500099182129, 16.491300582885742, -0.8827999830245972, 9.417499542236328, 16.50119972229004, 0.8830000162124634, 9.397700309753418, 17.771799087524414, 0.014499999582767487, 11.383099555969238, 16.34149932861328, -0.8535000085830688, 11.951700210571289, 16.352699279785156, 0.9136999845504761, 11.930899620056152 ]

[ 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, 35, 37, 1, 35, 38, 1, 35, 36, 1, 36, 41, 1, 36, 39, 1, 36, 40, 1, 41, 43, 1, 41, 42, 1, 41, 44, 1, 44, 47, 1, 44, 46, 1, 44, 45, 1, 47, 50, 1, 47, 49, 1, 47, 48, 1, 48, 51, 1, 48, 53, 1, 48, 52, 1 ]

-393.9236

null

NIST

kJ/mol

null

-395.291768

kJ/mol

MOPAC_2477/PM7_reference

Heptafluoromethane triamine

2,477

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Heptafluoromethane triamine H=-47.83 HR=NIST

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

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

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

[ 0, 0, 0, 1.341599941253662, 0, 0, -0.4099999964237213, 0, -1.4601000547409058, -0.5562999844551086, 1.263100028038025, 0.611299991607666, -0.40869998931884766, -1.1446000337600708, 0.9068999886512756, 0.017500000074505806, 2.322999954223633, -0.04500000178813934, 0.02290000021457672, 1.410099983215332, 1.8466999530792236, 0.003800000064074993, -2.3060998916625977, 0.30489999055862427, -1.7687000036239624, -1.2901999950408936, 0.8169999718666077, -1.7656999826431274, -0.1940000057220459, -1.517300009727478, 0.030700000002980232, -1.1797000169754028, -2.003999948501587 ]

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

-200.12072

null

NIST

kJ/mol

null

-221.806392

kJ/mol

MOPAC_2478/PM7_reference

Heptanal

2,478

0

1

CCCCCCC=O

3.1.0

CCCCCCC=O

2024.03.5

CCCCCCC=O

20240905

[ "PM7" ]

Heptanal H=-63.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.07450008392334, 0, 1.4341000318527222, 3.608299970626831, 0.0005000000237487257, 1.4329999685287476, 4.148900032043457, -0.00279999990016222, 2.8691999912261963, 5.677800178527832, -0.0015999999595806003, 2.8694000244140625, 6.2428998947143555, -0.007699999958276749, 4.262800216674805, 7.43310022354126, -0.009100000374019146, 4.460299968719482, -0.40139999985694885, -0.8827000260353088, 0.5098999738693237, -0.40119999647140503, 0.8848999738693237, 0.5062999725341797, -0.3961000144481659, -0.0019000000320374966, -1.0218000411987305, 1.9061000347137451, -0.8822000026702881, -0.5509999990463257, 1.905900001525879, 0.8830999732017517, -0.5497999787330627, 1.692199945449829, 0.8817999958992004, 1.9814000129699707, 1.69350004196167, -0.8827000260353088, 1.9809999465942383, 3.9855000972747803, -0.880299985408783, 0.8802000284194946, 3.9846999645233154, 0.885200023651123, 0.885699987411499, 3.762500047683716, 0.8794999718666077, 3.4151999950408936, 3.764699935913086, -0.8888999819755554, 3.410599946975708, 6.072000026702881, -0.8745999932289124, 2.3064000606536865, 6.070000171661377, 0.8787999749183655, 2.3162999153137207, 5.53849983215332, -0.01080000028014183, 5.103899955749512 ]

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

-264.0104

null

NIST

kJ/mol

null

-276.662816

kJ/mol

MOPAC_2479/PM7_reference

Heptanolactone

2,479

0

1

O=C1CCCCCCO1

3.1.0

O=C1CCCCCCO1

2024.03.5

C1CCCOC(=O)CC1

20240905

[ "PM7" ]

Heptanolactone H=-98.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.4128999710083008, 0, 0, 2.115000009536743, 0, 1.357800006866455, 1.4265999794006348, 0.8496000170707703, 2.427799940109253, 0.039000000804662704, 0.3564999997615814, 2.8635001182556152, -0.10719999670982361, -1.1676000356674194, 2.9637999534606934, -0.1753000020980835, -1.8924000263214111, 1.6069999933242798, -0.755299985408783, -0.9842000007629395, 0.5638999938964844, -1.9036999940872192, -1.0103000402450562, 0.2003999948501587, 1.7519999742507935, -0.8446999788284302, -0.6277999877929688, 1.5932999849319458, 0.954800009727478, -0.5422000288963318, 2.253700017929077, -1.031499981880188, 1.733299970626831, 3.147900104522705, 0.38280001282691956, 1.2075999975204468, 2.088399887084961, 0.8985000252723694, 3.316499948501587, 1.333899974822998, 1.8935999870300293, 2.0643999576568604, -0.19689999520778656, 0.8014000058174133, 3.8526999950408936, -0.7343000173568726, 0.7741000056266785, 2.1854000091552734, 0.7226999998092651, -1.5849000215530396, 3.565000057220459, -1.0333000421524048, -1.3926000595092773, 3.533900022506714, 0.8148999810218811, -2.276099920272827, 1.301300048828125, -0.8199999928474426, -2.7946999073028564, 1.6998000144958496 ]

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

-411.2872

null

NIST

kJ/mol

null

-396.220616

kJ/mol

MOPAC_2480/PM7_reference

Hexaborane(10)

2,480

0

1

B[BH]=[BH]B.[BH][BH3]

3.1.0

null

2024.03.5

[BH3][BH].B[BH]=[BH]B

20240905

[ "PM7" ]

Hexaborane(10) H=22.6 HR=WEPS1982 I=9.4 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.7447999715805054, 0, 0, 0.8939999938011169, 0, 1.5896999835968018, 2.27020001411438, 1.0332000255584717, 1.377500057220459, 0.8938000202178955, 1.2168999910354614, -1.0228999853134155, 2.2709999084472656, 1.719099998474121, -0.09669999778270721, -0.491100013256073, 0.08309999853372574, 1.2786999940872192, -0.49129998683929443, 1.03410005569458, -0.7569000124931335, -0.597000002861023, -0.9617999792098999, -0.44859999418258667, 0.9199000000953674, -0.9531999826431274, 2.346299886703491, 0.9190000295639038, 1.1823999881744385, -2.2393999099731445, 2.4140000343322754, -0.9210000038146973, -0.4300999939441681, 3.3222999572753906, 1.1158000230789185, 1.9630999565124512, 3.322700023651123, 2.2202999591827393, -0.41110000014305115, 1.2487000226974487, 1.044100046157837, 2.3824000358581543, 1.25, 2.4953999519348145, -0.7357000112533569 ]

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

94.5584

null

WEPS1982

kJ/mol

9.4

null

LLNBS82

eV

null

100.482944

kJ/mol

MOPAC_2481/PM7_reference

Hexabromoethane

2,481

0

1

BrC(C(Br)(Br)Br)(Br)Br

3.1.0

BrC(Br)(Br)C(Br)(Br)Br

2024.03.5

C(C(Br)(Br)Br)(Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Hexabromoethane H=31.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5104999542236328, 0, 0, -0.6990000009536743, 0, -1.8279999494552612, -0.6991000175476074, 1.5825999975204468, 0.9146999716758728, -0.6988000273704529, -1.5827000141143799, 0.9146999716758728, 2.2093000411987305, -0.00019999999494757503, 1.8279999494552612, 2.209399938583374, 1.582900047302246, -0.9144999980926514, 2.209399938583374, -1.5841000080108643, -0.9121999740600586 ]

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

133.0512

null

NIST

kJ/mol

null

100.328136

kJ/mol

MOPAC_2482/PM7_reference

Hexachloro-1,3,5,2,4,6-triazatriphosphorine

2,482

0

1

Cl[P]1(Cl)[N][P](Cl)(Cl)[N][P]([N]1)(Cl)Cl

3.1.0

Cl[P+]1(Cl)[N-][P+](Cl)(Cl)[N-][P+](Cl)(Cl)[N-]1

2024.03.5

[N]1[P]([N][P]([N][P]1(Cl)Cl)(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

Hexachloro-1,3,5,2,4,6-triazatriphosphorine H=-175.9 HR=WHSMC03

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

[ 15, 7, 7, 15, 15, 7, 17, 17, 17, 17, 17, 17 ]

[ "P", "N", "N", "P", "P", "N", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.670300006866455, 0, 0, -0.8112999796867371, 0, -1.4594000577926636, 0.02329999953508377, 0.007600000128149986, -2.9061999320983887, 2.528599977493286, 0.00009999999747378752, -1.4332000017166138, 1.6929999589920044, 0.0035000001080334187, -2.8791000843048096, -0.5478000044822693, -1.4819999933242798, 0.9243000149726868, -0.5424000024795532, 1.4800000190734863, 0.930400013923645, 3.607599973678589, 1.4782999753952026, -1.4230999946594238, 3.6008999347686768, -1.483199954032898, -1.426200032234192, -0.5116999745368958, -1.4634000062942505, -3.851099967956543, -0.5041000247001648, 1.4970999956130981, -3.833400011062622 ]

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

-735.9656

null

WHSMC03

kJ/mol

null

-786.893248

kJ/mol

MOPAC_2483/PM7_reference

Hexachlorobenzene

2,483

0

1

Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl

3.1.0

Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

2024.03.5

C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl

20240905

[ "SHIFT=20", "PM7" ]

Hexachlorobenzene H=-8.6 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.392799973487854, 0, 0, 2.088900089263916, 0, 1.2064000368118286, 1.3920999765396118, -0.0003000000142492354, 2.4123001098632812, -0.000699999975040555, -0.00039999998989515007, 2.412100076675415, -0.6967999935150146, -0.00009999999747378752, 1.2058000564575195, -0.8452000021934509, 0.00039999998989515007, -1.464900016784668, -0.8467000126838684, -0.000699999975040555, 3.876499891281128, 2.2385001182556152, 0, -1.4644999504089355, -2.388000011444092, -0.0003000000142492354, 1.205199956893921, 3.780100107192993, 0.00019999999494757503, 1.2069000005722046, 2.237299919128418, -0.0003000000142492354, 3.87719988822937 ]

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

-35.9824

null

C&P1970

kJ/mol

null

-70.328856

kJ/mol

MOPAC_2484/PM7_reference

Hexachlorodisilane

2,484

0

1

Cl[Si]([Si](Cl)(Cl)Cl)(Cl)Cl

3.1.0

Cl[Si](Cl)(Cl)[Si](Cl)(Cl)Cl

2024.03.5

[Si]([Si](Cl)(Cl)Cl)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Hexachlorodisilane H=-243.5 HR=PRK1975

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

[ 14, 14, 17, 17, 17, 17, 17, 17 ]

[ "Si", "Si", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.166100025177002, 0, 0, 2.8085999488830566, 0, 1.8997999429702759, 2.8085999488830566, -1.645300030708313, -0.9498999714851379, 2.8085999488830566, 1.645300030708313, -0.9498999714851379, -0.6424999833106995, 1.645300030708313, 0.9498999714851379, -0.6424999833106995, 0, -1.8997999429702759, -0.6424999833106995, -1.645300030708313, 0.9498999714851379 ]

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

-1,018.804

null

PRK1975

kJ/mol

null

-940.885368

kJ/mol

MOPAC_2485/PM7_reference

Hexachloroethane

2,485

0

1

ClC(C(Cl)(Cl)Cl)(Cl)Cl

3.1.0

ClC(Cl)(Cl)C(Cl)(Cl)Cl

2024.03.5

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

20240905

[ "SYMMETRY", "PM7" ]

Hexachloroethane H=-34.5 HR=C&P1970 I=11.2 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5183000564575195, 0, 0, 2.1340999603271484, 0, 1.6469999551773071, 2.1340999603271484, -1.426300048828125, -0.8234999775886536, 2.1340999603271484, 1.426300048828125, -0.8234999775886536, -0.6158000230789185, 1.426300048828125, 0.8234999775886536, -0.6158000230789185, 0, -1.6469999551773071, -0.6158000230789185, -1.426300048828125, 0.8234999775886536 ]

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

-144.348

null

C&P1970

kJ/mol

11.2

null

LLNBS82

eV

null

-169.205144

kJ/mol

MOPAC_2486/PM7_reference

Hexadecylcyclopentane

2,486

0

1

CCCCCCCCCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCCCCCCCCC1CCCC1

20240905

[ "PM7" ]

Hexadecylcyclopentane H=-99.33 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.541599988937378, 0, 0, 1.9621000289916992, 0, 1.4804999828338623, 0.7373999953269958, -0.4544999897480011, 2.3006999492645264, -0.40209999680519104, -0.7210000157356262, 1.3015999794006348, -0.6177999973297119, -0.6129999756813049, -1.263200044631958, -0.2393999993801117, -2.0794999599456787, -1.50600004196167, -0.8917999863624573, -2.597100019454956, -2.7945001125335693, -0.5163000226020813, -4.064499855041504, -3.037100076675415, -1.154099941253662, -4.579599857330322, -4.333399772644043, -0.7795000076293945, -6.047100067138672, -4.576000213623047, -1.4105000495910645, -6.559800148010254, -5.8765997886657715, -1.0362000465393066, -8.027400016784668, -6.118899822235107, -1.6612999439239502, -8.5378999710083, -7.423299789428711, -1.2877000570297241, -10.005800247192383, -7.66510009765625, -1.9076000452041626, -10.514599800109863, -8.972599983215332, -1.5347000360488892, -11.98289966583252, -9.213500022888184, -2.1507999897003174, -12.490599632263184, -10.523300170898438, -1.7785999774932861, -13.958999633789062, -10.763799667358398, -2.391900062561035, -14.468199729919434, -12.074899673461914, -2.022599935531616, -15.93179988861084, -12.31719970703125, -0.3481000065803528, 1.0600999593734741, 0.065700002014637, 1.9430999755859375, 0.8701000213623047, -0.5396000146865845, 1.9377000331878662, -0.8913999795913696, -0.5144000053405762, 2.287400007247925, 1.0052000284194946, 1.7940000295639038, 2.821700096130371, -0.6676999926567078, 1.6467000246047974, 0.4478999972343445, 0.32170000672340393, 3.0272998809814453, 0.9656000137329102, -1.357100009918213, 2.8887999057769775, -0.5235999822616577, -1.8040000200271606, 1.1333999633789062, -1.3693000078201294, -0.3582000136375427, 1.6791000366210938, -0.31529998779296875, -0.0071000000461936, -2.1396000385284424, -1.7202999591827393, -0.5246999859809875, -1.2007999420166016, -0.5515999794006348, -2.7035000324249268, -0.6478999853134155, 0.8597000241279602, -2.1861000061035156, -1.5699000358581543, -0.5759000182151794, -1.9783999919891357, -3.6547000408172607, -1.9909000396728516, -2.492300033569336, -2.7318999767303467, -0.8421000242233276, -4.685500144958496, -2.1821000576019287, 0.5835000276565552, -4.170400142669678, -3.087899923324585, -0.8277999758720398, -3.9595999717712402, -5.189000129699707, -2.253700017929077, -4.472599983215332, -4.283299922943115, -1.1109999418258667, -6.668799877166748, -3.7237000465393066, 0.3203999996185303, -6.154699802398682, -4.6203999519348145, -1.0785000324249268, -5.938799858093262, -6.729300022125244, -2.510200023651123, -6.451399803161621, -5.832399845123291, -1.3727999925613403, -8.649700164794922, -5.268899917602539, 0.06369999796152115, -8.136199951171875, -6.157899856567383, -1.3241000175476074, -7.916500091552734, -8.273699760437012, -2.7611000537872314, -8.428199768066406, -7.384699821472168, -1.6287000179290771, -10.628299713134766, -6.816999912261963, -0.18780000507831573, -10.115900039672852, -7.699399948120117, -1.5658999681472778, -9.893099784851074, -9.821000099182129, -3.007499933242798, -10.403800010681152, -8.938699722290039, -1.8792999982833862, -12.605400085449219, -8.366900444030762, -0.43479999899864197, -12.094300270080566, -9.24429988861084, -1.805799961090088, -11.868900299072266, -11.37030029296875, -3.2506000995635986, -12.378700256347656, -10.492899894714355, -2.1249001026153564, -14.581899642944336, -9.918299674987793, -0.6790000200271606, -14.07229995727539, -10.7923002243042, -2.0453999042510986, -13.845999717712402, -12.921500205993652, -3.4921000003814697, -14.355799674987793, -12.046799659729004, -2.4570999145507812, -16.30150032043457, -13.252400398254395, -2.385499954223633, -16.57539939880371, -11.508199691772461, -0.9370999932289124, -16.06529998779297, -12.38290023803711 ]

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

-415.59672

null

NIST

kJ/mol

null

-424.92704

kJ/mol

MOPAC_2487/PM7_reference

Hexaethyl digermane

2,487

0

1

CC[Ge]([Ge](CC)(CC)CC)(CC)CC

3.1.0

CC[Ge](CC)(CC)[Ge](CC)(CC)CC

2024.03.5

CC[Ge](CC)(CC)[Ge](CC)(CC)CC

20240905

[ "PM7" ]

Hexaethyl digermane H=-60.3 HR=PW91D

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

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

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

[ 0, 0, 0, 2.4440999031066895, 0, 0, -0.5705000162124634, 0, -1.8802000284194946, -0.5778999924659729, -1.6262999773025513, 0.9352999925613403, -0.572700023651123, 1.6283999681472778, 0.9362999796867371, 3.019200086593628, 1.6252000331878662, -0.9409999847412109, 3.0139000415802, 0.005499999970197678, 1.879699945449829, 3.0262999534606934, -1.6270999908447266, -0.9315999746322632, -0.4982999861240387, 1.0379999876022339, -2.2339000701904297, 0.1678999960422516, -0.5949000120162964, -2.436300039291382, -1.9675999879837036, -0.555400013923645, -2.0251998901367188, -0.510699987411499, -2.450900077819824, 0.2117999941110611, 0.15970000624656677, -1.817199945449829, 1.7279000282287598, -1.9737000465393066, -1.4697999954223633, 1.4911999702453613, 0.15929999947547913, 2.411600112915039, 0.692799985408783, -0.4934000074863434, 1.419100046157837, 2.0123000144958496, -1.9743000268936157, 2.0234999656677246, 0.5339000225067139, 2.947200059890747, 2.4523000717163086, -0.2206999957561493, 2.2836999893188477, 1.8118000030517578, -1.7364000082015991, 4.417099952697754, 1.4688999652862549, -1.4916000366210938, 2.265000104904175, 0.5809999704360962, 2.441800117492676, 2.9618000984191895, -1.0362999439239502, 2.2260000705718994, 4.400199890136719, 0.5867999792098999, 2.0262999534606934, 2.2850000858306885, -2.4066998958587646, -0.7056000232696533, 2.9688000679016113, -1.4141000509262085, -2.0083000659942627, 4.418000221252441, -2.0299999713897705, -0.5044000148773193, -2.2939000129699707, -0.5281999707221985, -3.074399948120117, -2.0322000980377197, -1.600000023841858, -1.6929999589920044, -2.702699899673462, 0.017400000244379044, -1.4450000524520874, -2.3020999431610107, -2.3914999961853027, 1.9917999505996704, -2.0339999198913574, -0.6607999801635742, 2.2311999797821045, -2.709399938583374, -1.250499963760376, 0.7064999938011169, -2.3011999130249023, 2.9189999103546143, 1.0809999704360962, -2.7049999237060547, 1.2323999404907227, 0.7475000023841858, -2.046099901199341, 2.253999948501587, -0.5371999740600586, 4.487199783325195, 0.6425999999046326, -2.2112998962402344, 5.153600215911865, 1.2762999534606934, -0.7005000114440918, 4.737100124359131, 2.38100004196167, -2.014899969100952, 5.146299839019775, 0.026599999517202377, 1.4478000402450562, 4.446100234985352, 1.6318000555038452, 1.6917999982833862, 4.7256999015808105, 0.5698000192642212, 3.0757999420166016, 5.15939998626709, -1.2496999502182007, -0.7206000089645386, 4.473999977111816, -2.2427000999450684, 0.5715000033378601, 4.742499828338623, -2.9386000633239746, -1.030900001525879 ]

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

-252.2952

null

PW91D

kJ/mol

null

-317.226696

kJ/mol

MOPAC_2488/PM7_reference

Hexafluorobenzene

2,488

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "SHIFT=15", "PM7" ]

Hexafluorobenzene H=-242.5 HR=NIST I=10.9 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.3983999490737915, 0, 0, 2.097399950027466, 0, 1.2111999988555908, 1.3976999521255493, 0.00039999998989515007, 2.422100067138672, -0.0006000000284984708, 0.0006000000284984708, 2.4219000339508057, -0.6995999813079834, 0.00019999999494757503, 1.2107000350952148, -0.6577000021934509, -0.00009999999747378752, -1.1402000188827515, -0.6593000292778015, 0.0012000000569969416, 3.5615999698638916, 2.0564000606536865, -0.00019999999494757503, -1.1401000022888184, -2.015899896621704, 0.0005000000237487257, 1.2102999687194824, 3.4137001037597656, -0.00039999998989515007, 1.2115999460220337, 2.055799961090088, 0.0006000000284984708, 3.5622000694274902 ]

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

-1,014.62

null

NIST

kJ/mol

10.9

null

LLNBS82

eV

null

-988.40724

kJ/mol

MOPAC_2489/PM7_reference

Hexafluorodimethylamine

2,489

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Hexafluorodimethylamine H=-108.83 HR=NIST

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

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

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

[ 0, 0, 0, 1.5119999647140503, 0, 0, -0.5845999717712402, 0, -1.3926000595092773, -0.4875999987125397, -1.0566999912261963, 0.6500999927520752, 1.934999942779541, -1.0475000143051147, 0.777400016784668, 1.9351999759674072, 1.0597000122070312, 0.7605999708175659, -0.0364999994635582, -1.0582000017166138, -2.0703001022338867, -0.03150000050663948, 1.0540000200271606, -2.0729000568389893, -0.4885999858379364, 1.0562000274658203, 0.6502000093460083 ]

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

-455.34472

null

NIST

kJ/mol

null

-441.625384

kJ/mol

MOPAC_2490/PM7_reference

Hexafluoroethane

2,490

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "SYMMETRY", "PM7" ]

Hexafluoroethane I=14.6 IR=LLNBS82 H=-321.2 HR=JANAF86 S=79.42 CP=25.50

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

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

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

[ 0, 0, 0, 1.5712000131607056, 0, 0, 2.069499969482422, 0, 1.2280000448226929, 2.069499969482422, -1.0635000467300415, -0.6140000224113464, 2.069499969482422, 1.0635000467300415, -0.6140000224113464, -0.4982999861240387, 1.0635000467300415, 0.6140000224113464, -0.4982999861240387, 0, -1.2280000448226929, -0.4982999861240387, -1.0635000467300415, 0.6140000224113464 ]

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

-1,343.9008

null

JANAF86

kJ/mol

14.6

null

LLNBS82

eV

332.29328

J/mol/K

106.692

J/mol/K

null

-1,304.901736

kJ/mol

MOPAC_2491/PM7_reference

Hexafluoropentanedioic acid, dimethyl ester

2,491

0

1

COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F

3.1.0

COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC

2024.03.5

COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F

20240905

[ "PM7" ]

Hexafluoropentanedioic acid, dimethyl ester H=-460.47 HR=NIST

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

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

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

[ 2.0580999851226807, -0.21870000660419464, 0.31929999589920044, 2.823699951171875, 0.1290999948978424, -0.8374000191688538, 2.2662999629974365, 1.0369999408721924, -1.6536999940872192, 3.2523000240325928, 1.2955000400543213, -2.8118999004364014, 3.2690000534057617, 0.15399999916553497, -3.881999969482422, 4.258399963378906, -1.0180000066757202, -3.5713999271392822, 5.712200164794922, -0.7074000239372253, -3.983599901199341, 6.315899848937988, -0.10130000114440918, -2.949199914932251, 7.688899993896484, 0.24490000307559967, -3.149899959564209, 1.200600028038025, 1.562000036239624, -1.531599998474121, 6.188799858093262, -0.9675999879837036, -5.047599792480469, 4.48360013961792, 1.496000051498413, -2.3385000228881836, 2.9358999729156494, 2.4535999298095703, -3.394399881362915, 3.559000015258789, 0.6615999937057495, -5.081900119781494, 2.0311999320983887, -0.32519999146461487, -4.026000022888184, 3.8592000007629395, -2.1212000846862793, -4.207900047302246, 4.191400051116943, -1.347499966621399, -2.2809998989105225, 2.599400043487549, -1.0913000106811523, 0.7078999876976013, 1.0288000106811523, -0.47600001096725464, 0.04769999906420708, 2.077500104904175, 0.6136000156402588, 1.0303000211715698, 7.923099994659424, 0.8155999779701233, -2.24180006980896, 7.809299945831299, 0.8600000143051147, -4.048099994659424, 8.2923002243042, -0.6658999919891357, -3.216900110244751 ]

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

-1,926.60648

null

NIST

kJ/mol

null

-1,922.773936

kJ/mol

MOPAC_2492/PM7_reference

Hexahydro-1H-pyrrolizine

2,492

0

1

C1CN2C(C1)CCC2

3.1.0

C1CC2CCCN2C1

2024.03.5

C1CC2CCCN2C1

20240905

[ "PM7" ]

Hexahydro-1H-pyrrolizine H=-0.93 HR=NIST

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

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

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

[ 0.0015999999595806003, 0.007400000002235174, -0.007699999958276749, 0.28130000829696655, 1.4773000478744507, -0.06210000067949295, 1.6432000398635864, 1.6815999746322632, -0.7703999876976013, 1.9484000205993652, 0.3450999855995178, -1.460800051689148, 1.1404999494552612, -0.6920999884605408, -0.652400016784668, -1.3075000047683716, -0.22669999301433563, -0.6658999919891357, -1.6606999635696411, 1.0262000560760498, -1.4945000410079956, -0.8934999704360962, 2.1630001068115234, -0.8032000064849854, 0.3357999920845032, 1.829699993133545, 0.9940000176429749, 2.4242000579833984, 1.9283000230789185, -0.031599998474121094, 1.618899941444397, 2.5157999992370605, -1.48580002784729, 3.022900104522705, 0.1151999980211258, -1.4634000062942505, 1.6243000030517578, 0.3621000051498413, -2.5137999057769775, 1.7555999755859375, -1.1097999811172485, 0.1753000020980835, 0.8181999921798706, -1.5440000295639038, -1.2747000455856323, -2.0450000762939453, -0.3752000033855438, 0.15369999408721924, -1.31659996509552, -1.1454999446868896, -1.2762000560760498, -2.743799924850464, 1.2102999687194824, -1.5180000066757202, -1.3348000049591064, 0.9103000164031982, -2.540800094604492, -1.5405000448226929, 2.6921000480651855, -0.08389999717473984, -0.5468999743461609, 2.9179000854492188, -1.5226000547409058 ]

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

-3.89112

null

NIST

kJ/mol

null

-36.438456

kJ/mol

MOPAC_2493/PM7_reference

Hexamethyl digermane

2,493

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Hexamethyl digermane H=-41.1 I=8.18 HR=PW91D IR=LPSS1971

[ 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 ]

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

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

[ 1.2285000085830688, 0, 0, -1.228600025177002, 0, 0, 1.8436000347137451, 1.8430999517440796, -0.057999998331069946, -1.8438999652862549, -1.830199956893921, 0.22450000047683716, 1.8432999849319458, -0.8697999715805054, 1.6261999607086182, 1.8443000316619873, -0.9732999801635742, -1.5657999515533447, -1.843999981880188, 0.7203999757766724, -1.6973999738693237, -1.8436000347137451, 1.1097999811172485, 1.4726999998092651, 2.9309000968933105, 1.8574999570846558, -0.1128000020980835, 1.5157999992370605, 2.3613998889923096, 0.8410999774932861, 1.427299976348877, 2.3361001014709473, -0.9343000054359436, -2.93179988861084, -1.8502999544143677, 0.18799999356269836, -1.5032000541687012, -2.2102999687194824, 1.1857000589370728, -1.4400999546051025, -2.4482998847961426, -0.5748000144958496, 2.9291999340057373, -0.8100000023841858, 1.6770999431610107, 1.534600019454956, -1.9133000373840332, 1.6160000562667847, 1.4091999530792236, -0.37049999833106995, 2.4900999069213867, 2.9310998916625977, -1.034600019454956, -1.5462000370025635, 1.5236999988555908, -0.4507000148296356, -2.464900016784668, 1.4218000173568726, -1.976099967956543, -1.5578999519348145, -2.9309000968933105, 0.7836999893188477, -1.6878000497817993, -1.5230000019073486, 0.06539999693632126, -2.505000114440918, -1.4215999841690063, 1.712499976158142, -1.844099998474121, -2.931299924850464, 1.0835000276565552, 1.5125000476837158, -1.5080000162124634, 2.1333999633789062, 1.3178000450134277, -1.4347000122070312, 0.7303000092506409, 2.4070000648498535 ]

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

-171.9624

null

PW91D

kJ/mol

8.18

null

LPSS1971

eV

null

-162.04632

kJ/mol

MOPAC_2494/PM7_reference

Hexamethylbenzene chromium tricarbonyl

2,494

0

1

[O][C][Cr]1([C][O])([C][O])C2(C)C(=C(C1(C)C(=C2C)C)C)C

3.1.0

CC1=C(C)C2(C)C(C)=C(C)C1(C)[Cr]2([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC1=C(C)C2(C)C(=C(C)C1(C)[Cr]2([C][O])([C][O])[C][O])C

20240905

[ "PULAY", "PM7" ]

Hexamethylbenzene chromium tricarbonyl H=-134.2 HR=NIST

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

[ 24, 6, 6, 6, 8, 8, 8, 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 ]

[ "Cr", "C", "C", "C", "O", "O", "O", "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" ]

[ 1.8091000318527222, 0, 0, 3.1142001152038574, 1.3431999683380127, 0, 3.0162999629974365, -1.0599000453948975, 0.963100016117096, 2.6034998893737793, -0.6588000059127808, -1.562399983406067, 3.8910999298095703, 2.222599983215332, 0.012799999676644802, 3.7302000522613525, -1.739799976348877, 1.5994999408721924, 3.048799991607666, -1.0781999826431274, -2.563699960708618, -0.05959999933838844, 1.5390000343322754, -0.1785999983549118, -0.33899998664855957, 0.46810001134872437, -1.0341999530792236, -0.39809998869895935, -0.8797000050544739, -0.5098999738693237, -0.17409999668598175, -1.111899971961975, 0.8511999845504761, 0.10610000044107437, -0.002099999925121665, 1.7374999523162842, 0.16179999709129333, 1.3005000352859497, 1.231600046157837, -0.10440000146627426, 2.953000068664551, -0.6618000268936157, -0.6949999928474426, 0.6879000067710876, -2.469099998474121, -0.8169000148773193, -1.9769999980926514, -1.4347000122070312, -0.33160001039505005, -2.4753000736236572, 1.4437999725341797, 0.2151000052690506, -0.27889999747276306, 3.202500104904175, 0.33660000562667847, 2.4835000038146973, 2.128499984741211, -1.0693999528884888, 3.4161999225616455, -0.4007999897003174, 0.011800000444054604, 3.0429000854492188, -1.7517000436782837, 0.6881999969482422, 3.577399969100952, -0.22169999778270721, -0.26809999346733093, -0.07760000228881836, -3.1347999572753906, -0.3458000123500824, 1.6549999713897705, -2.859600067138672, -1.788699984550476, 0.6628999710083008, -2.599900007247925, -0.6747999787330627, -2.9825000762939453, -1.0139000415802002, -0.25839999318122864, -1.962399959564209, -2.383699893951416, -1.8868999481201172, -1.8828999996185303, -1.680799961090088, 0.40220001339912415, -2.6821999549865723, 2.237600088119507, -0.21070000529289246, -3.283099889755249, 0.7067999839782715, -1.333899974822998, -2.587100028991699, 1.8873000144958496, 0.635699987411499, 0.5605000257492065, 3.775099992752075, 0.8579999804496765, -1.145799994468689, 3.421099901199341, -0.77920001745224, -0.4912000000476837, 3.62719988822937, 0.7131999731063843, 2.221299886703491, 3.1277999877929688, -0.6258999705314636, 3, 2.273200035095215, 1.0469000339508057, 3.2197999954223633, 1.7211999893188477 ]

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

-561.4928

null

NIST

kJ/mol

null

-544.635464

kJ/mol

MOPAC_2495/PM7_reference

Hexamethylbenzene

2,495

0

1

Cc1c(C)c(C)c(c(c1C)C)C

3.1.0

Cc1c(C)c(C)c(C)c(C)c1C

2024.03.5

CC1=C(C)C(=C(C)C(=C1C)C)C

20240905

[ "PM7" ]

Hexamethylbenzene H=-18.5 HR=NIST

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

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.3950999975204468, 0, 0, 2.098900079727173, 0, 1.219099998474121, 1.4013999700546265, -0.009200000204145908, 2.4270999431610107, -0.006000000052154064, -0.011699999682605267, 2.4272000789642334, -0.7037000060081482, -0.007199999876320362, 1.2188999652862549, -0.7897999882698059, 0.010099999606609344, -1.270300030708313, -2.198699951171875, -0.009100000374019146, 1.169700026512146, -0.7111999988555908, -0.01769999973475933, 3.7464001178741455, 2.1075000762939453, -0.015799999237060547, 3.7458999156951904, 3.5938000679016113, 0.011699999682605267, 1.1705000400543213, 2.1851000785827637, 0.0034000000450760126, -1.2702000141143799, -1.4350999593734741, -0.8776000142097473, -1.3423999547958374, -0.16539999842643738, 0.01769999973475933, -2.1735000610351562, -1.434499979019165, 0.8992999792098999, -1.3277000188827515, -2.6689000129699707, -0.029400000348687172, 2.161799907684326, -2.5762999057769775, -0.8877999782562256, 0.6266000270843506, -2.578399896621704, 0.8888000249862671, 0.6603000164031982, -0.4372999966144562, 0.8628000020980835, 4.345799922943115, -0.4528000056743622, -0.9140999913215637, 4.32889986038208, -1.8056000471115112, -0.006599999964237213, 3.6570000648498535, 1.8590999841690063, 0.881600022315979, 4.331200122833252, 3.2016000747680664, -0.039400000125169754, 3.655900001525879, 1.8243000507354736, -0.8949999809265137, 4.342899799346924, 3.9649999141693115, 0.9057000279426575, 0.6481000185012817, 3.9802000522613525, -0.8712000250816345, 0.6403999924659729, 4.063700199127197, 0.011599999852478504, 2.162899971008301, 2.8073999881744385, 0.9071999788284302, -1.3453999757766724, 1.5612000226974487, -0.024800000712275505, -2.17330002784729, 2.852400064468384, -0.8691999912261963, -1.3244999647140503 ]

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

-77.404

null

NIST

kJ/mol

null

-103.001712

kJ/mol

MOPAC_2496/PM7_reference

Hexamethyldiplumbane

2,496

0

1

C[Pb]([Pb](C)(C)C)(C)C

3.1.0

C[Pb](C)(C)[Pb](C)(C)C

2024.03.5

C[Pb](C)(C)[Pb](C)(C)C

20240905

[ "PM7" ]

Hexamethyldiplumbane H=38.71 I=7.41 HR=LPSS1971 IR=LPSS1971

[ 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 ]

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

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

[ 0, 0, 0, 2.885499954223633, 0, 0, -0.5067999958992004, 0, -2.0371999740600586, -1.590000033378601, 0.018699999898672104, -2.1259000301361084, 3.391400098800659, 0.04859999939799309, 2.036799907684326, -0.507099986076355, -1.7640999555587769, 1.0187000036239624, -0.5066999793052673, 1.76419997215271, 1.0189000368118286, 3.3915998935699463, 1.7395000457763672, -1.0607999563217163, 3.3912999629974365, -1.788599967956543, -0.9757000207901001, -0.10670000314712524, -0.9010999798774719, -2.4941999912261963, -0.07530000060796738, 0.8823000192642212, -2.50219988822937, 4.474299907684326, 0.07989999651908875, 2.1254000663757324, 3, -0.8463000059127808, 2.5129001140594482, 2.9511001110076904, 0.9362999796867371, 2.4827001094818115, -1.5901000499725342, -1.854699969291687, 1.038699984550476, -0.11509999632835388, -1.705399990081787, 2.0304999351501465, -0.06809999793767929, -2.6073999404907227, 0.49239999055862427, -1.589900016784668, 1.8494000434875488, 1.0485999584197998, -0.07670000195503235, 2.6082000732421875, 0.4864000082015991, -0.10509999841451645, 1.7101000547409058, 2.0271999835968018, 4.474800109863281, 1.8065999746322632, -1.121899962425232, 2.9900999069213867, 2.5985000133514404, -0.5300999879837036, 2.9611001014709473, 1.676300048828125, -2.05649995803833, 4.474599838256836, -1.8676999807357788, -1.017300009727478, 2.9762001037597656, -1.7654999494552612, -1.979699969291687, 2.974100112915039, -2.6201000213623047, -0.41429999470710754 ]

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

161.96264

null

LPSS1971

kJ/mol

7.41

null

LPSS1971

eV

null

240.868696

kJ/mol

MOPAC_2497/PM7_reference

Hexamethyldisilane

2,497

0

1

C[Si]([Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)[Si](C)(C)C

2024.03.5

C[Si](C)(C)[Si](C)(C)C

20240905

[ "SYMMETRY", "PM7" ]

Hexamethyldisilane H=-85.8 HR=CATCH

[ 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 ]

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

[ "C", "Si", "Si", "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, 1.8787000179290771, 0, 0, 2.67330002784729, 0, 2.0931999683380127, 4.552000045776367, -0.006899999920278788, 2.0931999683380127, 2.490299940109253, 1.5039000511169434, -0.9453999996185303, 2.4811999797821045, -1.5097999572753906, -0.9419000148773193, 2.0850000381469727, -1.5187000036239624, 3.0297000408172607, 2.0905001163482666, 1.5220999717712402, 3.027600049972534, -0.4081999957561493, 0.00009999999747378752, -1.0263999700546265, -0.4081999957561493, 0.8884000182151794, 0.5139999985694885, -0.4081999957561493, -0.8885999917984009, 0.513700008392334, 2.1789000034332275, 2.4458999633789062, -0.45969998836517334, 2.098400115966797, 1.5241999626159668, -1.9779000282287598, 3.5927000045776367, 1.5223000049591064, -1.014299988746643, 2.164099931716919, -2.448699951171875, -0.45399999618530273, 3.583400011062622, -1.534999966621399, -1.0108000040054321, 2.089099884033203, -1.5300999879837036, -1.9744000434875488, 4.960299968719482, -0.007000000216066837, 3.1196000576019287, 4.963500022888184, 0.8797000050544739, 1.5786000490188599, 4.956999778747559, -0.8978000283241272, 1.5808000564575195, 2.397200107574463, -2.452899932861328, 2.5297999382019043, 0.9837999939918518, -1.5461000204086304, 3.112499952316284, 2.490299940109253, -1.5472999811172485, 4.0569000244140625, 2.4059998989105225, 2.4544999599456787, 2.5262999534606934, 2.4958999156951904, 1.5506999492645264, 4.054699897766113, 0.9894999861717224, 1.5535999536514282, 3.1103999614715576 ]

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

-358.9872

null

CATCH

kJ/mol

null

-309.21852

kJ/mol

MOPAC_2498/PM7_reference

Hexamethyldisilazane

2,498

0

1

C[Si](N[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)N[Si](C)(C)C

2024.03.5

C[Si](C)(C)N[Si](C)(C)C

20240905

[ "PM7" ]

Hexamethyldisilazane H=-113.9 I=8.66 D=0.37 DR=NLM1967 IR=P&R1977 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 ]

[ 6, 14, 7, 14, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8737000226974487, 0, 0, 2.519399881362915, 0, 1.670699954032898, 2.2223000526428223, -1.1655000448226929, 2.9981000423431396, 0.4278999865055084, -1.1166000366210938, 3.5369999408721924, 3.312700033187866, -0.6172000169754028, 4.421899795532227, 2.6547000408172607, -2.946000099182129, 2.5769999027252197, 2.496299982070923, 1.5817999839782715, -0.7926999926567078, 2.459399938583374, -1.4479000568389893, -1.0462000370025635, -0.40630000829696655, 0.2070000022649765, -1.0046000480651855, -0.40849998593330383, -0.9707000255584717, 0.33000001311302185, -0.3833000063896179, 0.7768999934196472, 0.6872000098228455, 0.12399999797344208, -0.0786999985575676, 3.765700101852417, 0.25589999556541443, -1.7280000448226929, 4.438799858093262, -0.24310000240802765, -1.492300033569336, 2.745300054550171, 3.0794999599456787, 0.42320001125335693, 4.713500022888184, 4.382500171661377, -0.6604999899864197, 4.154200077056885, 3.167799949645996, -1.2525999546051025, 5.312900066375732, 2.6226999759674072, -3.596400022506714, 3.4670000076293945, 1.9503999948501587, -3.363800048828125, 1.8370000123977661, 3.6691999435424805, -3.0160000324249268, 2.148099899291992, 2.109600067138672, 1.701200008392334, -1.819599986076355, 2.171600103378296, 2.462599992752075, -0.20880000293254852, 3.5982000827789307, 1.6029000282287598, -0.8482000231742859, 2.1345999240875244, -1.3523000478744507, -2.0957999229431152, 2.0604000091552734, -2.4024999141693115, -0.6614999771118164, 3.5601999759674072, -1.5221999883651733, -1.0424000024795532, 3.4537999629974365, 0.4456999897956848, 1.7340999841690063 ]

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

-476.5576

null

C&P1970

kJ/mol

8.66

null

P&R1977

eV

null

0.37

NLM1967

D

-420.51292

kJ/mol

MOPAC_2499/PM7_reference

Hexamethyldisiloxane

2,499

0

1

C[Si](O[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)O[Si](C)(C)C

2024.03.5

C[Si](C)(C)O[Si](C)(C)C

20240905

[ "PM7" ]

Hexamethyldisiloxane H=-185.8 HR=C&P1970 S=127.87 CP=57.0

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

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

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

[ 0, 0, 0, 1.8746999502182007, 0, 0, 2.943000078201294, 0, 2.9804999828338623, 4.735000133514404, 0.5480999946594238, 3.0058999061584473, 2.495800018310547, 1.517199993133545, -0.9078999757766724, 2.4900999069213867, -1.5397000312805176, -0.8745999932289124, 2.8169000148773193, -1.736199975013733, 3.6745998859405518, 1.9178999662399292, 1.1646000146865845, 4.030399799346924, 2.4084999561309814, 0.016300000250339508, 1.4902000427246094, -0.42559999227523804, -0.13050000369548798, -1.0085999965667725, -0.3894999921321869, 0.9483000040054321, 0.41190001368522644, -0.3799999952316284, -0.8202000260353088, 0.6365000009536743, 2.162600040435791, 2.4367001056671143, -0.3928999900817871, 2.138200044631958, 1.5647000074386597, -1.9498000144958496, 3.6006999015808105, 1.5298000574111938, -0.9279000163078308, 2.1219000816345215, -1.6151000261306763, -1.9112000465393066, 2.1635000705718994, -2.446000099182129, -0.3327000141143799, 3.5947000980377197, -1.5508999824523926, -0.906000018119812, 5.20359992980957, 0.4221000075340271, 3.9960999488830566, 4.822700023651123, 1.6123000383377075, 2.7225000858306885, 5.322400093078613, -0.039500001817941666, 2.2762999534606934, 3.4089999198913574, -2.440200090408325, 3.061800003051758, 1.7675000429153442, -2.08270001411438, 3.658600091934204, 3.1796998977661133, -1.8055000305175781, 4.713699817657471, 1.982200026512146, 2.1958000659942627, 3.637700080871582, 2.242799997329712, 1.1830999851226807, 5.084099769592285, 0.853600025177002, 0.8671000003814697, 4.009300231933594 ]

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

-777.3872

null

C&P1970

kJ/mol

null

535.00808

J/mol/K

238.488

J/mol/K

null

-743.024008

kJ/mol

MOPAC_2500/PM7_reference

Hexamethylditin

2,500

0

1

C[Sn]([Sn](C)(C)C)(C)C

3.1.0

C[Sn](C)(C)[Sn](C)(C)C

2024.03.5

C[Sn](C)(C)[Sn](C)(C)C

20240905

[ "PM7" ]

Hexamethylditin H=-6.4 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 ]

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

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

[ 0, 0, 0, 2.506999969482422, 0, 0, 3.2713000774383545, 0, 2.0053000450134277, 3.2713000774383545, -1.736199975013733, -1.0033999681472778, 3.2708001136779785, 1.7369999885559082, -1.0023000240325928, -0.7639999985694885, 1.7366000413894653, 1.0027999877929688, -0.7639999985694885, 0.0007999999797903001, -2.0053999423980713, -0.7645000219345093, -1.736799955368042, 1.0022000074386597, 2.9449000358581543, 0.8765000104904175, 2.558300018310547, 2.9511001110076904, -0.8802000284194946, 2.5562000274658203, 4.357999801635742, 0.0038999998942017555, 1.996000051498413, 2.941800117492676, -2.6538000106811523, -0.5236999988555908, 2.9542999267578125, -1.7704999446868896, -2.042099952697754, 4.357999801635742, -1.732100009918213, -0.9919000267982483, 2.9433999061584473, 1.7788000106811523, -2.037600040435791, 2.95169997215271, 2.653899908065796, -0.5144000053405762, 4.357600212097168, 1.7264000177383423, -1.0022000074386597, -0.43459999561309814, 1.7795000076293945, 2.037400007247925, -0.44699999690055847, 2.653599977493286, 0.5135999917984009, -1.8507000207901, 1.7246999740600586, 1.0049999952316284, -0.4375999867916107, 0.8774999976158142, -2.5580999851226807, -0.44369998574256897, -0.8791000247001648, -2.5566000938415527, -1.8507000207901, 0.004600000102072954, -1.9961999654769897, -0.43689998984336853, -2.654099941253662, 0.5206000208854675, -0.4456999897956848, -1.7728999853134155, 2.040299892425537, -1.851199984550476, -1.7315000295639038, 0.9926000237464905 ]

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

-26.7776

null

NIST

kJ/mol

null

-96.411912

kJ/mol