molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1301/PM7_reference

Antimony tribromide

1,301

0

1

Br[Sb](Br)Br

3.1.0

Br[Sb](Br)Br

2024.03.5

Br[Sb](Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Antimony tribromide H=-46.5 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 35, 51, 35, 35 ]

[ "Br", "Sb", "Br", "Br" ]

[ 0, 0, 0, 2.485100030899048, 0, 0, 2.8973000049591064, 0, 2.4505999088287354, 2.8973000049591064, 2.4017999172210693, -0.4869000017642975 ]

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

-194.556

null

WEPS1982

kJ/mol

null

-162.10908

kJ/mol

MOPAC_1302/PM7_reference

Antimony trichloride

1,302

0

1

Cl[Sb](Cl)Cl

3.1.0

Cl[Sb](Cl)Cl

2024.03.5

Cl[Sb](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Antimony trichloride H=-75.0 HR=WEPS1982 I=10.7 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 17, 51, 17, 17 ]

[ "Cl", "Sb", "Cl", "Cl" ]

[ 0, 0, 0, 2.2957000732421875, 0, 0, 2.651099920272827, 0, 2.2679998874664307, 2.651099920272827, 2.2290000915527344, -0.41850000619888306 ]

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

-313.8

null

WEPS1982

kJ/mol

10.7

null

LLNBS82

eV

null

-293.566176

kJ/mol

MOPAC_1303/PM7_reference

Antimony trifluoride

1,303

0

1

F[Sb](F)F

3.1.0

F[Sb](F)F

2024.03.5

F[Sb](F)F

20240905

[ "SYMMETRY", "PM7" ]

Antimony trifluoride I=12.61 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 9, 51, 9, 9 ]

[ "F", "Sb", "F", "F" ]

[ 0, 0, 0, 1.9249000549316406, 0, 0, 2.13100004196167, 0, 1.9139000177383423, 2.13100004196167, -1.9002000093460083, -0.22830000519752502 ]

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

null

12.61

null

LLNBS82

eV

null

-770.257664

kJ/mol

MOPAC_1304/PM7_reference

Antimony triiodide

1,304

0

1

I[Sb](I)I

3.1.0

I[Sb](I)I

2024.03.5

[Sb](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Antimony triiodide H=-2.4 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 51, 53, 53 ]

[ "I", "Sb", "I", "I" ]

[ 0, 0, 0, 2.7293999195098877, 0, 0, 3.1919000148773193, 0, 2.6898999214172363, 3.1919000148773193, 2.634000062942505, -0.5453000068664551 ]

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

-10.0416

null

PW91D

kJ/mol

null

40.14548

kJ/mol

MOPAC_1305/PM7_reference

Antimony, atom

1,305

0

2

[Sb]

3.1.0

[SbH3]

2024.03.5

[Sb]

20240905

[ "SCFCRT=1.D-3", "OPEN(5,4)", "PM7" ]

Antimony, atom H=63.20 HR=BKK1977

[ 1 ]

[ 51 ]

[ "Sb" ]

[ 0, 0, 0 ]

[]

264.4288

null

BKK1977

kJ/mol

null

264.4288

kJ/mol

MOPAC_1306/PM7_reference

Antimony, cation

1,306

1

[Sb+]

3.1.0

[SbH3]

2024.03.5

[Sb]

20240905

[ "OPEN(2,3)", "MECI", "CHARGE=1", "PM7" ]

Antimony, cation H=262.4 HR=MOORE

[ 1 ]

[ 51 ]

[ "Sb" ]

[ 0, 0, 0 ]

[]

1,097.8816

null

MOORE

kJ/mol

null

1,158.290192

kJ/mol

MOPAC_1307/PM7_reference

Antimony, dication

1,307

2

[Sb+2]

3.1.0

[SbH3]

2024.03.5

[Sb]

20240905

[ "CHARGE=2", "PM7" ]

Antimony, dication H=646.0 HR=WEPS1982

[ 1 ]

[ 51 ]

[ "Sb" ]

[ 0, 0, 0 ]

[]

2,702.864

null

WEPS1982

kJ/mol

null

4,827.574512

kJ/mol

MOPAC_1308/PM7_reference

Antimony, dimer

1,308

0

1

[Sb]#[Sb]

3.1.0

[Sb]#[Sb]

2024.03.5

[Sb]#[Sb]

20240905

[ "PM7" ]

Antimony, dimer H=56.3 HR=WEPS1982

[ 1, 2 ]

[ 51, 51 ]

[ "Sb", "Sb" ]

[ 0, 0, 0, 2.3682000637054443, 0, 0 ]

[ 1, 2, 3 ]

235.5592

null

WEPS1982

kJ/mol

null

255.483408

kJ/mol

MOPAC_1309/PM7_reference

Antimony, tetramer

1,309

0

1

[Sb]12[Sb]3[Sb]1[Sb]23

3.1.0

[Sb]12[Sb]3[Sb]1[Sb]23

2024.03.5

[Sb]12[Sb]3[Sb]1[Sb]23

20240905

[ "SYMMETRY", "PM7" ]

Antimony, tetramer H=49. HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 51, 51, 51, 51 ]

[ "Sb", "Sb", "Sb", "Sb" ]

[ 0, 0, 0, 2.348400115966797, 1.660599946975708, 0, 2.348400115966797, -0.830299973487854, 1.438099980354309, 2.348400115966797, -0.830299973487854, -1.438099980354309 ]

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

205.016

null

WEPS1982

kJ/mol

null

175.845152

kJ/mol

MOPAC_1310/PM7_reference

Argenine

1,310

0

1

NC(=N)NCCCC(C(=O)O)N

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Argenine HR=PW91D H=-84.3

[ 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 ]

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

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

[ 2.108099937438965, -0.4846000075340271, -0.6090999841690063, 2.5107998847961426, -0.020800000056624413, 0.19480000436306, 1.9465999603271484, 1.322700023651123, 0.40139999985694885, 1.6592999696731567, 2.001300096511841, -0.933899998664856, 1.8798999786376953, 1.5776000022888184, -2.036799907684326, 2.8828001022338867, 2.225600004196167, 1.2267999649047852, 3.0917000770568848, 1.6897000074386597, 2.649399995803833, 4.571800231933594, 1.392300009727478, 2.9556000232696533, 5.07480001449585, 0.21400000154972076, 2.2179999351501465, 5.806099891662598, 0.45730000734329224, 1.035099983215332, 5.877999782562256, -0.6858000159263611, 0.18469999730587006, 6.333499908447266, 1.6086000204086304, 0.7735000252723694, 0.9667999744415283, 1.1933000087738037, 0.9437999725341797, 4.3516998291015625, -0.5063999891281128, 2.124500036239624, 6.599999904632568, -0.679099977016449, -0.5141000151634216, 5.767099857330322, -1.592900037765503, 0.6031000018119812, 6.9440999031066895, 1.7355999946594238, -0.010599999688565731, 5.206600189208984, 2.2862000465393066, 2.746799945831299, 4.701300144195557, 1.1603000164031982, 4.037899971008301, 2.714600086212158, 2.4237000942230225, 3.3868000507354736, 2.485100030899048, 0.7759000062942505, 2.8120999336242676, 3.8596999645233154, 2.3459999561309814, 0.7099000215530396, 2.4570000171661377, 3.2497000694274902, 1.2687000036239624, 3.5132999420166016, 0.00019999999494757503, 0.08889999985694885, 1.0542000532150269, 3.1991000175476074, -0.7462999820709229, 0.8407999873161316, 3.6751999855041504, -1.5872999429702759 ]

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

-352.7112

null

PW91D

kJ/mol

null

-374.794352

kJ/mol

MOPAC_1311/PM7_reference

Argon, atom

1,311

0

1

[Ar]

3.1.0

[Ar]

2024.03.5

[Ar]

20240905

[ "PM7" ]

Argon, atom H=0.00 HR=CRC S=37.0 CP=4.97

[ 1 ]

[ 18 ]

[ "Ar" ]

[ 0, 0, 0 ]

[]

0

null

CRC

kJ/mol

null

154.808

J/mol/K

20.79448

J/mol/K

null

0

kJ/mol

MOPAC_1312/PM7_reference

Arsenic nitride

1,312

0

3

N#[As]

3.1.0

N#[As]

2024.03.5

N#[As]

20240905

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

Arsenic nitride H=80.6 HR=PW91D

[ 1, 2 ]

[ 33, 7 ]

[ "As", "N" ]

[ 0, 0, 0, 1.4280999898910522, 0, 0 ]

[ 1, 2, 3 ]

337.2304

null

PW91D

kJ/mol

null

330.527632

kJ/mol

MOPAC_1313/PM7_reference

Arsenic pentachloride

1,313

0

1

Cl[As](Cl)Cl.[Cl].[Cl]

3.1.0

Cl[As](Cl)Cl.[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].Cl[As](Cl)Cl

20240905

[ "PM7" ]

Arsenic pentachloride H=-65.1 HR=PW91D

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

[ 33, 17, 17, 17, 17, 17 ]

[ "As", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.17330002784729, 0, 0, 0, 0, -2.199700117111206, -1.0872999429702759, 1.881700038909912, 0, -1.0861999988555908, -1.8824000358581543, 0.00019999999494757503, 0.00009999999747378752, 0.00039999998989515007, 2.199700117111206 ]

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

-272.3784

null

PW91D

kJ/mol

null

-259.67996

kJ/mol

MOPAC_1314/PM7_reference

Arsenic pentafluoride

1,314

0

1

F[As](F)F.[F].[F]

3.1.0

F[As](F)F.[F-].[F-]

2024.03.5

[F].[F].F[As](F)F

20240905

[ "SYMMETRY", "PM7" ]

Arsenic pentafluoride H=-295.6 HR=BKK1977

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

[ 33, 9, 9, 9, 9, 9 ]

[ "As", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.669600009918213, 0, 0, 0, 0, -1.6506999731063843, -1.669600009918213, 0, 0, 0, 1.4294999837875366, 0.8252999782562256, 0, -1.4294999837875366, 0.8252999782562256 ]

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

-1,236.7904

null

BKK1977

kJ/mol

null

-1,248.886344

kJ/mol

MOPAC_1315/PM7_reference

Arsenic selenide

1,315

0

2

[As]=[Se]

3.1.0

[AsH]=[Se]

2024.03.5

[As]=[Se]

20240905

[ "FIELD=(0.0,0.1,0.0)", "OPEN(1,2)", "PM7" ]

Arsenic selenide H=49.5 HR=BKK1977

[ 1, 2 ]

[ 33, 34 ]

[ "As", "Se" ]

[ 0, 0, 0, 1.9805999994277954, 0, 0 ]

[ 1, 2, 2 ]

207.108

null

BKK1977

kJ/mol

null

249.755512

kJ/mol

MOPAC_1316/PM7_reference

Arsenic sulfide

1,316

0

2

[S]#[As]

3.1.0

[S+]#[As]

2024.03.5

[S]#[As]

20240905

[ "UHF", "PM7" ]

Arsenic sulfide H=48.5 HR=BKK1977

[ 1, 2 ]

[ 33, 16 ]

[ "As", "S" ]

[ 0, 0, 0, 1.9046000242233276, 0, 0 ]

[ 1, 2, 3 ]

202.924

null

BKK1977

kJ/mol

null

124.164384

kJ/mol

MOPAC_1317/PM7_reference

Arsenic telluride

1,317

0

2

[As]=[Te]

3.1.0

[AsH]=[Te]

2024.03.5

[As]=[Te]

20240905

[ "PM7" ]

Arsenic telluride H=54.7 HR=BKK1977

[ 1, 2 ]

[ 33, 52 ]

[ "As", "Te" ]

[ 0, 0, 0, 2.060499906539917, 0, 0 ]

[ 1, 2, 2 ]

228.8648

null

BKK1977

kJ/mol

null

266.591928

kJ/mol

MOPAC_1318/PM7_reference

Arsenic tribromide

1,318

0

1

Br[As](Br)Br

3.1.0

Br[As](Br)Br

2024.03.5

[As](Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Arsenic tribromide D=1.66 DR=MCC1974 H=-31.57 HR=BKK1977 S=86.97 CP=18.93

[ 1, 2, 3, 4 ]

[ 35, 33, 35, 35 ]

[ "Br", "As", "Br", "Br" ]

[ 0, 0, 0, 2.310800075531006, 0, 0, 2.748800039291382, 0, 2.268899917602539, 2.748800039291382, -2.2065000534057617, -0.5286999940872192 ]

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

-132.08888

null

BKK1977

kJ/mol

null

363.88248

J/mol/K

79.20312

J/mol/K

1.66

MCC1974

D

-162.853832

kJ/mol

MOPAC_1319/PM7_reference

Arsenic trichloride

1,319

0

1

Cl[As](Cl)Cl

3.1.0

Cl[As](Cl)Cl

2024.03.5

Cl[As](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Arsenic trichloride H=-62.5 HR=WEPS1982 I=10.55 IR=LLNBS82 D=2.1 DR=MCC1974 S=78.20 CP=18.09

[ 1, 2, 3, 4 ]

[ 17, 33, 17, 17 ]

[ "Cl", "As", "Cl", "Cl" ]

[ 0, 0, 0, 2.191999912261963, 0, 0, 2.5002999305725098, 0, 2.1702001094818115, 2.5002999305725098, -2.141400098800659, -0.3521000146865845 ]

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

-261.5

null

WEPS1982

kJ/mol

10.55

null

LLNBS82

eV

327.1888

J/mol/K

75.68856

J/mol/K

2.1

MCC1974

D

-204.89048

kJ/mol

MOPAC_1320/PM7_reference

Arsenic trifluoride

1,320

0

1

F[As](F)F

3.1.0

F[As](F)F

2024.03.5

F[As](F)F

20240905

[ "SYMMETRY", "PM7" ]

Arsenic trifluoride H=-187.80 HR=WEPS1982 I=12.3 IR=LLNBS82 S=69.1 CP=15.68

[ 1, 2, 3, 4 ]

[ 9, 33, 9, 9 ]

[ "F", "As", "F", "F" ]

[ 0, 0, 0, 1.7029000520706177, 0, 0, 1.9911999702453613, 0, 1.6783000230789185, 1.9911999702453613, 1.642699956893921, -0.3441999852657318 ]

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

-785.7552

null

WEPS1982

kJ/mol

12.3

null

LLNBS82

eV

289.1144

J/mol/K

65.60512

J/mol/K

null

-707.468376

kJ/mol

MOPAC_1321/PM7_reference

Arsenic trioxide dimer

1,321

0

1

O1[As]2O[As]3O[As]1O[As](O2)O3

3.1.0

O1[As]2O[As]3O[As]1O[As](O2)O3

2024.03.5

O1[As]2O[As]3O[As]1O[As](O2)O3

20240905

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

Arsenic trioxide dimer I=10.01 IR=LLNBS82

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

[ 8, 8, 8, 8, 8, 8, 33, 33, 33, 33 ]

[ "O", "O", "O", "O", "O", "O", "As", "As", "As", "As" ]

[ 0, 0, 0, 1.9213999509811401, 1.9213999509811401, 0, 3.8427999019622803, 0, 0, 1.9213999509811401, -1.9213999509811401, 0, 1.9213999509811401, 0, 1.9213999509811401, 1.9213999509811401, 0, -1.9213999509811401, 0.77920001745224, 1.142300009727478, 1.142300009727478, 0.7799000144004822, -1.142699956893921, -1.1426000595092773, 3.0641000270843506, 1.1413999795913696, -1.142699956893921, 3.0641000270843506, -1.142699956893921, 1.1413999795913696 ]

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

null

10.01

null

LLNBS82

eV

null

-1,184.829304

kJ/mol

MOPAC_1322/PM7_reference

Arsenic, atom

1,322

0

2

[As]

3.1.0

[AsH3]

2024.03.5

[As]

20240905

[ "OPEN(5,4)", "MECI", "PM7" ]

Arsenic, atom HR=CRC H=72.30

[ 1 ]

[ 33 ]

[ "As" ]

[ 0, 0, 0 ]

[]

302.5032

null

CRC

kJ/mol

null

302.5032

kJ/mol

MOPAC_1323/PM7_reference

Arsenic, cation

1,323

1

[As+]

3.1.0

[AsH3]

2024.03.5

[As]

20240905

[ "OPEN(2,3)", "MECI", "CHARGE=1", "PM7" ]

Arsenic, cation H=298.64 HR=NIST

[ 1 ]

[ 33 ]

[ "As" ]

[ 0, 0, 0 ]

[]

1,249.50976

null

NIST

kJ/mol

null

1,327.62504

kJ/mol

MOPAC_1324/PM7_reference

Arsenic, dication

1,324

2

[As+2]

3.1.0

[AsH3]

2024.03.5

[As]

20240905

[ "OPEN(3,4)", "GEO-OK", "CHARGE=2", "PM7" ]

Arsenic, dication H=731.3 HR=WEPS1982

[ 1 ]

[ 33 ]

[ "As" ]

[ 0, 0, 0 ]

[]

3,059.7592

null

WEPS1982

kJ/mol

null

3,324.108504

kJ/mol

MOPAC_1325/PM7_reference

Arsenic, dimer

1,325

0

1

[As]#[As]

3.1.0

[As]#[As]

2024.03.5

[As]#[As]

20240905

[ "GEO-OK", "PM7" ]

Arsenic, dimer H=53.11 HR=WEPS1982

[ 1, 2 ]

[ 33, 33 ]

[ "As", "As" ]

[ 0, 0, 0, 2.0627999305725098, 0, 0 ]

[ 1, 2, 3 ]

222.21224

null

WEPS1982

kJ/mol

null

216.944584

kJ/mol

MOPAC_1326/PM7_reference

Arsenic, tetramer

1,326

0

1

[As]12[As]3[As]1[As]23

3.1.0

[As]12[As]3[As]1[As]23

2024.03.5

[As]12[As]3[As]1[As]23

20240905

[ "SYMMETRY", "PM7" ]

Arsenic, tetramer H=34.39 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 33, 33, 33, 33 ]

[ "As", "As", "As", "As" ]

[ 0, 0, 0, 2.0985000133514404, 1.4838999509811401, 0, 2.0985000133514404, -0.7419000267982483, 1.285099983215332, 2.0985000133514404, -0.7419000267982483, -1.285099983215332 ]

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

143.88776

null

WEPS1982

kJ/mol

null

156.330976

kJ/mol

MOPAC_1327/PM7_reference

Arsenic, trimer

1,327

0

2

[As]1[As][As]1

3.1.0

[AsH]1[AsH][AsH]1

2024.03.5

[As]1[As][As]1

20240905

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

Arsenic, trimer H=62.48 HR=BKK1977

[ 1, 2, 3 ]

[ 33, 33, 33 ]

[ "As", "As", "As" ]

[ 0, 0, 0, 2.4486000537872314, 0, 0, 1.1195000410079956, 0, 2.05649995803833 ]

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

261.41632

null

BKK1977

kJ/mol

null

241.66784

kJ/mol

MOPAC_1328/PM7_reference

Arsine

1,328

0

1

[AsH3]

3.1.0

[AsH3]

2024.03.5

[AsH3]

20240905

[ "SYMMETRY", "PM7" ]

Arsine H=15.88 HR=WEPS1982 I=10.58 IR=LLNBS82 D=0.2 DR=NLM1967 S=53.25 CP=9.11

[ 1, 2, 3, 4 ]

[ 1, 33, 1, 1 ]

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

[ 0, 0, 0, 1.523300051689148, 0, 0, 1.6794999837875366, 0, 1.5152000188827515, 1.6794999837875366, -1.5053000450134277, -0.17339999973773956 ]

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

66.44192

null

WEPS1982

kJ/mol

10.58

null

LLNBS82

eV

222.798

J/mol/K

38.11624

J/mol/K

0.2

NLM1967

D

-19.744296

kJ/mol

MOPAC_1329/PM7_reference

As(III)2C4 (HIRCIU)

1,329

0

1

FC([As](C(F)(F)F)[As](C(F)(F)F)C(F)(F)F)(F)F

3.1.0

FC(F)(F)[As]([As](C(F)(F)F)C(F)(F)F)C(F)(F)F

2024.03.5

C(F)(F)(F)[As](C(F)(F)F)[As](C(F)(F)F)C(F)(F)F

20240905

[ "PM7" ]

As(III)2C4 (HIRCIU) H=-624.1 HR=PW91D

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

[ 33, 33, 6, 9, 9, 9, 9, 9, 6, 9, 9, 9, 6, 9, 9, 9, 6, 9 ]

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

[ 0, 0, 0, 2.599600076675415, 0, 0, -0.20890000462532043, 0, -1.98989999294281, -1.281499981880188, -2.462599992752075, -0.3578999936580658, -0.37049999833106995, -2.241300106048584, 1.5448999404907227, 0.7409999966621399, -0.6305000185966492, -2.6689999103546143, -1.3586000204086304, -0.5277000069618225, -2.3822999000549316, -0.20409999787807465, 1.2506999969482422, -2.4381000995635986, 2.7976999282836914, 1.9838000535964966, -0.1745000034570694, 1.7384999990463257, 2.69350004196167, 0.1956000030040741, 3.8276000022888184, 2.4746999740600586, 0.49779999256134033, 3.009000062942505, 2.2904000282287598, -1.4496999979019165, 2.8083999156951904, -0.0885000005364418, 1.9875999689102173, 1.795199990272522, 0.4034999907016754, 2.6900999546051025, 3.896899938583374, 0.526199996471405, 2.424999952316284, 2.9251999855041504, -1.3573999404907227, 2.3626999855041504, -0.21369999647140503, -1.9730000495910645, 0.25369998812675476, 0.8148999810218811, -2.710400104522705, -0.14589999616146088 ]

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

-2,611.2344

null

PW91D

kJ/mol

null

-2,659.551232

kJ/mol

MOPAC_1330/PM7_reference

As(III)As2C (ASMETH)

1,330

0

1

C[as]1[as](C)[as]([as]([as]1C)C)C

3.1.0

C[As]1[As](C)[As](C)[As](C)[As]1C

2024.03.5

C[As]1[As](C)[As](C)[As](C)[As]1C

20240905

[ "PM7" ]

As(III)As2C (ASMETH) H=19.7 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 ]

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

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

[ 0, 0, 0, 2.4911000728607178, 0, 0, 3.190500020980835, 0, 2.3886001110076904, 1.3055000305175781, -1.0532000064849854, 3.626800060272217, -0.7389000058174133, -0.6527000069618225, 2.2618000507354736, -0.47699999809265137, 1.9111000299453735, -0.2443999946117401, 2.928299903869629, -1.854599952697754, -0.5692999958992004, 3.0081000328063965, 1.9178999662399292, 2.886899948120117, 1.6444000005722046, -2.9923999309539795, 3.3452000617980957, -1.561400055885315, 0.9502000212669373, 3.0950000286102295, -0.066600002348423, 2.611599922180176, 0.49459999799728394, -1.5719000101089478, 2.0388998985290527, -0.22269999980926514, -0.14059999585151672, 2.269399881362915, -1.232300043106079, 4.019100189208984, -2.0181000232696533, -0.5386000275611877, 2.476599931716919, -2.671999931335449, 0.008500000461935997, 2.619499921798706, -2.0109000205993652, -1.6174999475479126, 3.2307000160217285, 2.055299997329712, 3.959199905395508, 2.0295000076293945, 2.384700059890747, 2.712599992752075, 3.744499921798706, 2.527600049972534, 2.335599899291992, 2.5680999755859375, -3.297600030899048, 3.8661999702453613, 0.8270000219345093, -3.5887999534606934, 3.786900043487549, 1.746000051498413, -3.33489990234375, 2.3069000244140625, -1.8942999839782715, 0.7228000164031982, 4.122200012207031, -2.4623000621795654, 1.2532000541687012, 2.5362000465393066, -0.9244999885559082, 1.841599941253662, 3.16510009765625 ]

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

82.4248

null

PW91D

kJ/mol

null

-76.759664

kJ/mol

MOPAC_1331/PM7_reference

As(III)Br5(2-) (CODDEE)

1,331

-2

1

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

3.1.0

Br.Br.Br[As](Br)Br.Br[As](Br)Br

2024.03.5

[As](Br)(Br)Br.[As](Br)(Br)Br.[Br].[Br]

20240905

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

As(III)Br5(2-) (CODDEE) H=-207.6 HR=PW91D

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

[ 33, 33, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "As", "As", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.917099952697754, 0, 0, -0.17100000381469727, 0, -2.3877999782562256, -1.6514999866485596, -1.7989000082015991, 0.34369999170303345, 1.9500000476837158, 1.783400058746338, -0.04100000113248825, 5.591300010681152, -1.8004000186920166, -0.2590999901294708, 3.980299949645996, 0.007699999958276749, 2.3922998905181885, 5.585700035095215, 1.7936999797821045, -0.2809000015258789, 1.9668999910354614, -1.781999945640564, -0.041200000792741776, -1.6621999740600586, 1.7941999435424805, 0.3452000021934509 ]

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

-868.5984

null

PW91D

kJ/mol

null

-988.23988

kJ/mol

MOPAC_1332/PM7_reference

As(III)BrS2(+) (EDTCAS)

1,332

1

CCN([C]1S[As+](S1)Br)CC

3.1.0

CCN(CC)[C-]1S[As](Br)S1

2024.03.5

CCN(CC)[C]1S[As](S1)Br

20240905

[ "CHARGE=1", "PM7" ]

As(III)BrS2(+) (EDTCAS) H=146.0 HR=PW91D

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

[ 33, 35, 16, 16, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.221400022506714, 0, 0, -0.6406000256538391, 0, -2.263400077819824, -0.6478000283241272, 2.2260000705718994, -0.3939000070095062, -1.7898999452590942, 2.4323999881744385, -2.8998000621795654, -1.148800015449524, 1.7050000429153442, -2.0346999168395996, -2.186000108718872, 3.8397998809814453, -2.6294000148773193, -1.0801000595092773, 4.7957000732421875, -3.05649995803833, -2.18530011177063, 1.9265999794006348, -4.240900039672852, -3.5662999153137207, 1.2874000072479248, -4.183599948883057, -2.4484000205993652, 3.9825000762939453, -1.5529999732971191, -3.1324000358581543, 4.054999828338623, -3.188999891281128, -1.382200002670288, 5.842700004577637, -2.875, -0.8416000008583069, 4.720699787139893, -4.126500129699707, -0.14339999854564667, 4.647500038146973, -2.5020999908447266, -2.1763999462127686, 2.785900115966797, -4.95959997177124, -1.4263999462127686, 1.2094999551773071, -4.637599945068359, -4.345399856567383, 1.9848999977111816, -3.8464999198913574, -3.608299970626831, 0.4081999957561493, -3.526099920272827, -3.8722000122070312, 0.9366999864578247, -5.1855998039245605 ]

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

610.864

null

PW91D

kJ/mol

null

630.804944

kJ/mol

MOPAC_1333/PM7_reference

As(III)C2Br (BROPAR)

1,333

0

1

Br[As](c1ccccc1)c1ccccc1

3.1.0

Br[As](c1ccccc1)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

As(III)C2Br (BROPAR) H=55.0 HR=PW91D

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

[ 33, 35, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3559000492095947, 0, 0, -0.31690001487731934, 0, -1.9395999908447266, -0.8471999764442444, -4.539000034332275, 1.2180999517440796, -1.2724000215530396, -4.071100234985352, -0.022199999541044235, -0.9962999820709229, -2.7606000900268555, -0.4097000062465668, -1.2562999725341797, 0.9154000282287598, -2.4368999004364014, -1.5432000160217285, 0.9684000015258789, -3.799999952316284, -0.8959000110626221, 0.11230000108480453, -4.687600135803223, 0.03999999910593033, -0.7996000051498413, -4.206299781799316, 0.32670000195503235, -0.8551999926567078, -2.843400001525879, -0.29980000853538513, -1.8914999961853027, 0.4401000142097473, 0.1266999989748001, -2.3773000240325928, 1.6857999563217163, -0.1451999992132187, -3.688800096511841, 2.069499969482422, -1.0607000589370728, -5.562300205230713, 1.520799994468689, -1.819100022315979, -4.729599952697754, -0.694599986076355, -1.3387000560760498, -2.436199903488159, -1.396299958229065, -1.7847000360488892, 1.6100000143051147, -1.7766000032424927, -2.2755000591278076, 1.6827000379562378, -4.170899868011475, -1.120300054550171, 0.15639999508857727, -5.751800060272217, 0.5514000058174133, -1.4700000286102295, -4.894599914550781, 1.0664000511169434, -1.5851999521255493, -2.5028998851776123, 0.6820999979972839, -1.746999979019165, 2.3861000537872314, 0.19429999589920044, -4.049900054931641, 3.0385000705718994 ]

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

230.12

null

PW91D

kJ/mol

null

252.897696

kJ/mol

MOPAC_1334/PM7_reference

As(III)C3 (CNMARS)

1,334

0

1

C[As](C#N)C

3.1.0

C[As](C)C#N

2024.03.5

C[As](C)C#N

20240905

[ "PM7" ]

As(III)C3 (CNMARS) H=45 HR=PW91D

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

[ 33, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9694000482559204, 0, 0, -0.43160000443458557, 0, -1.9205000400543213, -0.28029999136924744, 1.833299994468689, 0.358599990606308, -0.4837999939918518, 2.9391000270843506, 0.6380000114440918, 2.360100030899048, -0.9962000250816345, -0.26739999651908875, 2.3666999340057373, 0.23659999668598175, 1.0019999742507935, 2.4428000450134277, 0.7128000259399414, -0.6901999711990356, -0.2824000120162964, -1.0037000179290771, -2.353600025177002, -1.4896999597549438, 0.2628999948501587, -2.091900110244751, 0.15649999678134918, 0.6937999725341797, -2.538300037384033 ]

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

188.28

null

PW91D

kJ/mol

null

151.757864

kJ/mol

MOPAC_1335/PM7_reference

As(III)CBr2 (FAFWAK)

1,335

0

1

Br[As](c1ccccc1Br)Br

3.1.0

Brc1ccccc1[As](Br)Br

2024.03.5

C1=CC=C(C(=C1)[As](Br)Br)Br

20240905

[ "PM7" ]

As(III)CBr2 (FAFWAK) H=14.6 HR=PW91D

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

[ 33, 35, 35, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 35 ]

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

[ 0, 0, 0, 2.3315000534057617, 0, 0, -0.42489999532699585, 0, -2.2929999828338623, -0.31049999594688416, 1.9112000465393066, 0.3580000102519989, -1.2080999612808228, 2.275399923324585, 1.3657000064849854, -1.4996999502182007, 3.596400022506714, 1.676800012588501, -0.8657000064849854, 4.611199855804443, 0.9606000185012817, 0.03929999843239784, 4.285999774932861, -0.04610000178217888, 0.31220000982284546, 2.9514000415802, -0.3458000123500824, -2.20770001411438, 3.853100061416626, 2.46560001373291, -1.0801000595092773, 5.65500020980835, 1.190999984741211, 0.5371999740600586, 5.077199935913086, -0.6064000129699707, 1.0276000499725342, 2.7460999488830566, -1.1484999656677246, -2.1066999435424805, 0.9327999949455261, 2.385999917984009 ]

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

61.0864

null

PW91D

kJ/mol

null

56.467264

kJ/mol

MOPAC_1336/PM7_reference

As(III)CI2 (DIMARS)

1,336

0

1

C[As](I)I

3.1.0

C[As](I)I

2024.03.5

C[As](I)I

20240905

[ "PM7" ]

As(III)CI2 (DIMARS) H=1.2 HR=PW91D

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

[ 33, 6, 53, 53, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9735000133514404, 0, 0, -0.47380000352859497, 0, -2.4054999351501465, -0.474700003862381, -2.2923998832702637, 0.7281000018119812, 2.352799892425537, -0.018699999898672104, 1.0371999740600586, 2.4788999557495117, -0.8238999843597412, -0.5242000222206116, 2.359299898147583, 0.9289000034332275, -0.45649999380111694 ]

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

5.0208

null

PW91D

kJ/mol

null

-39.756368

kJ/mol

MOPAC_1337/PM7_reference

As(III)N2Cl (LEWVIS)

1,337

0

1

CN1CCN([As]1Cl)C

3.1.0

CN1CCN(C)[As]1Cl

2024.03.5

CN1CCN(C)[As]1Cl

20240905

[ "PM7" ]

As(III)N2Cl (LEWVIS) H=-3.8 HR=PW91D

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

[ 33, 17, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "As", "Cl", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.248199939727783, 0, 0, -0.430400013923645, 0, -1.795799970626831, -0.42419999837875366, 1.797700047492981, 0.06199999898672104, -0.7397000193595886, 1.330299973487854, -2.3687000274658203, -0.7379000186920166, 2.4147000312805176, -1.2476999759674072, 0.05079999938607216, -0.9587000012397766, -2.7976999282836914, 0.07590000331401825, 2.765399932861328, 1.0461000204086304, -0.012500000186264515, 1.6045000553131104, -3.1637001037597656, -1.7458000183105469, 1.273300051689148, -2.8436999320983887, -1.7441999912261963, 2.8863000869750977, -1.1713000535964966, -0.010099999606609344, 3.216399908065796, -1.4993000030517578, 0.12520000338554382, -1.9757000207901, -2.369800090789795, -0.670199990272522, -1.013200044631958, -3.634700059890747, 1.041700005531311, -0.6872000098228455, -3.20740008354187, -0.6317999958992004, 3.6113998889923096, 1.1267999410629272, 0.148499995470047, 2.3076000213623047, 2.0501999855041504, 1.0715999603271484, 3.1684000492095947, 0.7817000150680542 ]

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

-15.8992

null

PW91D

kJ/mol

null

24.346696

kJ/mol

MOPAC_1338/PM7_reference

As(III)NCl3 (ASCTMA)

1,338

0

1

Cl[As](Cl)Cl.CN(C)C

3.1.0

CN(C)C.Cl[As](Cl)Cl

2024.03.5

CN(C)C.Cl[As](Cl)Cl

20240905

[ "PM7" ]

As(III)NCl3 (ASCTMA) H=-83.8 HR=PW91D

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

[ 33, 17, 17, 17, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "As", "Cl", "Cl", "Cl", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 2.239300012588501, 0, 0, -0.29809999465942383, 0, -2.2202999591827393, -0.16740000247955322, -2.1921000480651855, 0.19059999287128448, 0.1080000028014183, 2.265399932861328, -0.12690000236034393, 0.5554999709129333, 2.8013999462127686, 1.2015999555587769, -1.267799973487854, 2.798099994659424, -0.40299999713897705, 0.732200026512146, 2.485599994659424, -2.1821999549865723, 2.0662999153137207, 2.4911000728607178, -1.0054999589920044, 1.0296000242233276, 3.925299882888794, -1.180899977684021, -0.09950000047683716, 2.441800117492676, 2.0141000747680664, 1.5877000093460083, 2.4744999408721924, 1.4265999794006348, 0.5472000241279602, 3.902600049972534, 1.2318999767303467, -1.6267999410629272, 2.4590001106262207, -1.3925000429153442, -1.9876999855041504, 2.4451000690460205, 0.35589998960494995, -1.298200011253357, 3.899199962615967, -0.40209999680519104, 1.0267000198364258, 2.824399948120117, -1.1727999448776245 ]

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

-350.6192

null

PW91D

kJ/mol

null

-313.113824

kJ/mol

MOPAC_1339/PM7_reference

As(III)O2C (ASOXAD)

1,339

0

1

C1[As]2O[As]3O[As]1O[As](O2)C3

3.1.0

C1[As]2O[As]3C[As](O2)O[As]1O3

2024.03.5

C1[As]2O[As]3C[As](O2)O[As]1O3

20240905

[ "PM7" ]

As(III)O2C (ASOXAD) H=-118.0 HR=PW91D

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

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

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

[ 0, 0, 0, 3.3225998878479004, 0, 0, 1.6607999801635742, 0, -1.0746999979019165, 0.3019999861717224, 1.3623000383377075, 1.1361000537872314, 0.29809999465942383, -1.3626999855041504, 1.1367000341415405, 3.0197999477386475, -1.3595000505447388, 1.1380000114440918, 3.0246999263763428, 1.3595999479293823, 1.1407999992370605, 1.6563999652862549, -0.00419999985024333, 3.3508999347686768, 0.7523999810218811, -0.0013000000035390258, 4.009500026702881, 2.5511999130249023, -0.00430000014603138, 4.021399974822998, 1.6612999439239502, -0.9013000130653381, -1.7374000549316406, 1.6603000164031982, 0.8984000086784363, -1.7407000064849854, 1.6619000434875488, 1.6582000255584717, 2.277100086212158, 1.6591999530792236, -1.6639000177383423, 2.2748000621795654 ]

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

-493.712

null

PW91D

kJ/mol

null

-603.10268

kJ/mol

MOPAC_1340/PM7_reference

As(III)S2C (MARSTA)

1,340

0

1

CC12C[As]3S[As](C2)S[As](C1)S3

3.1.0

CC12C[As]3S[As](C1)S[As](C2)S3

2024.03.5

CC12C[As]3S[As](C1)S[As](C2)S3

20240905

[ "PM7" ]

As(III)S2C (MARSTA) H=4.9 HR=PW91D

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

[ 33, 33, 16, 6, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 33, 16 ]

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

[ 0, 0, 0, 3.6642000675201416, 0, 0, 1.8321000337600708, 0, -1.3014999628067017, 0.5392000079154968, -1.2771999835968018, 1.4263999462127686, 0.03759999945759773, 1.9470000267028809, 1.121500015258789, 3.125, -1.2771999835968018, 1.426300048828125, 1.8316999673843384, 0.12610000371932983, 3.1714000701904297, 1.8322999477386475, -1.134600043296814, 2.2695999145507812, 1.8325999975204468, -2.348400115966797, 3.245800018310547, -0.3253999948501587, -1.3238999843597412, 2.1345999240875244, 0.559499979019165, -2.28439998626709, 0.9399999976158142, 3.1047000885009766, -2.2844998836517334, 0.9398999810218811, 3.9897000789642334, -1.3240000009536743, 2.1345999240875244, 0.9458000063896179, 0.057100001722574234, 3.851099967956543, 2.7153000831604004, 0.0575999990105629, 3.8538999557495117, 0.949999988079071, -2.344099998474121, 3.892699956893921, 2.712899923324585, -2.3413000106811523, 3.8958001136779785, 1.8351000547409058, -3.2995998859405518, 2.7046000957489014, 1.8325999975204468, 1.9881999492645264, 2.47189998626709, 3.6287999153137207, 1.9465999603271484, 1.122499942779541 ]

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

20.5016

null

PW91D

kJ/mol

null

-18.861472

kJ/mol

MOPAC_1341/PM7_reference

As(OH)3

1,341

0

1

O[As](O)O

3.1.0

O[As](O)O

2024.03.5

O[As](O)O

20240905

[ "PM7" ]

As(OH)3 H=-130.6 HR=PW91D

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

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

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

[ 0, 0, 0, 1.7762000560760498, 0, 0, -0.3684999942779541, 0, -1.7381999492645264, -0.35199999809265137, 1.6914000511169434, 0.4198000133037567, 2.372999906539917, 0.607699990272522, -0.40290001034736633, -0.1054999977350235, 0.6096000075340271, -2.4056999683380127, -0.07320000231266022, 2.484299898147583, -0.0027000000700354576 ]

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

-546.4304

null

PW91D

kJ/mol

null

-582.228704

kJ/mol

MOPAC_1342/PM7_reference

As(V)(III)C4S2 (DMSARS)

1,342

0

1

C[As]([S])C.C[As]([S])C

3.1.0

C[As](C)[S-].C[As](C)[S-]

2024.03.5

C[As](C)[S].C[As](C)[S]

20240905

[ "PM7" ]

As(V)(III)C4S2 (DMSARS) H=-9.4 HR=PW91D

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

[ 33, 33, 6, 16, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 3.6029000282287598, 0, 0, -1.3522000312805176, 0, -1.3905999660491943, 1.7798000574111938, 0.756600022315979, -1.191100001335144, 0.27149999141693115, -1.711899995803833, 0.9902999997138977, 4.9079999923706055, 1.3151999711990356, -0.6636000275611877, -1.1368000507354736, -0.7427999973297119, -2.180500030517578, -1.454300045967102, 0.9735000133514404, -1.8996000289916992, -2.348099946975708, -0.2547999918460846, -0.9872000217437744, 0.2506999969482422, 1.7338000535964966, 1.87909996509552, -0.553600013256073, 2.4732000827789307, 0.48910000920295715, -1.4580999612808228, 1.40339994430542, 1.569700002670288, 5.077600002288818, -1.9735000133514404, -0.7046999931335449, 4.144599914550781, -1.4708000421524048, -2.114300012588501, 3.365499973297119, -2.4144999980926514, -0.8471999764442444, 5.91510009765625, 1.0705000162124634, -0.28369998931884766, 5.002699851989746, 1.3848999738693237, -1.7569999694824219, 4.67110013961792, 2.332900047302246, -0.311599999666214, -0.48170000314712524, 1.5405000448226929, 1.0738999843597412, 4.089799880981445, -1.597499966621399, -1.0232000350952148 ]

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

-39.3296

null

PW91D

kJ/mol

null

-32.379976

kJ/mol

MOPAC_1343/PM7_reference

As(V)C2Br3 (DMEASB)

1,343

0

1

C[As]1c2ccccc2[As](c2c1cccc2)C.[Br].[Br]

3.1.0

Br.Br.C[As]1c2ccccc2[As](C)c2ccccc21

2024.03.5

C[As]1C2=CC=CC=C2[As](C)C3=CC=CC=C31.[Br].[Br]

20240905

[ "PM7" ]

As(V)C2Br3 (DMEASB) H=78.3 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, 6, 6, 35, 33, 6, 6, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 1.93149995803833, 0, 0, -0.9915000200271606, 0, -1.6613999605178833, 0.05400000140070915, -2.476900100708008, 0.01119999960064888, 1.826300024986267, -0.14659999310970306, 3.0485999584198, -0.8439000248908997, -0.17219999432563782, 4.10290002822876, -2.235599994659424, -0.15620000660419464, 4.146500110626221, -2.971400022506714, -0.08950000256299973, 2.9672000408172607, -2.3113999366760254, -0.04520000144839287, 1.742300033569336, 2.614799976348877, -0.03970000147819519, 1.2242000102996826, -0.15639999508857727, -0.10939999669790268, 2.8808000087738037, -0.9128000140190125, -0.05570000037550926, 1.701200008392334, 2.1052000522613525, 1.7267999649047852, 3.597899913787842, 0.031599998474121094, 2.468100070953369, 0.13650000095367432, 2.1133999824523926, 0.07360000163316727, -2.176300048828125, 4.5625, 0.07680000364780426, -2.158400058746338, 5.802299976348877, -0.003800000064074993, -0.008200000040233135, 4.607100009918213, -0.08889999985694885, 2.1180999279022217, -0.3091000020503998, -0.2353000044822693, 5.056099891662598, -2.7483999729156494, -0.19760000705718994, 5.106400012969971, -4.0594000816345215, -0.0754999965429306, 3.000200033187866, -2.9173998832702637, 0.0012000000569969416, 0.8341000080108643, -0.4440999925136566, -0.5250999927520752, -2.468600034713745, -1.2249000072479248, 1.007099986076355, -2.0548999309539795, -1.9630000591278076, -0.5224999785423279, -1.5606000423431396, 3.1763999462127686, 1.980299949645996, 3.630000114440918, 1.6389000415802002, 2.4742000102996826, 2.934499979019165, 1.6931999921798706, 1.913699984550476, 4.601900100708008, 2.6280999183654785, 0.04039999842643738, -1.2129000425338745, 4.020100116729736, 0.042100001126527786, -1.215499997138977, 4.713200092315674, -0.0020000000949949026, -0.00930000003427267, 4.018099784851074, -0.045899998396635056, 1.1960999965667725 ]

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

327.6072

null

PW91D

kJ/mol

null

346.866152

kJ/mol

MOPAC_1344/PM7_reference

As(V)C3O (ASOXCA)

1,344

0

1

C[As]([O])C.[CH3]

3.1.0

C[As](C)[O-].[CH3-]

2024.03.5

[CH3].C[As](C)[O]

20240905

[ "PM7" ]

As(V)C3O (ASOXCA) H=-30.8 HR=PW91D

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

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

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

[ 0, 0, 0, 1.5983999967575073, 0, 0, -0.7620000243186951, 0, -1.7805999517440796, -0.7597000002861023, 1.5442999601364136, 0.8884999752044678, -0.7648000121116638, -1.5388000011444092, 0.8924000263214111, -0.3456000089645386, 0.8187000155448914, -2.392199993133545, -1.8553999662399292, 0.11749999970197678, -1.770799994468689, -0.5314000248908997, -0.9323999881744385, -2.3215999603271484, -0.4198000133037567, 2.4842000007629395, 0.4221000075340271, -1.8593000173568726, 1.542099952697754, 0.8689000010490417, -0.44600000977516174, 1.59660005569458, 1.9444999694824219, -0.42899999022483826, -1.6031999588012695, 1.941100001335144, -1.8645000457763672, -1.5190999507904053, 0.896399974822998, -0.4505999982357025, -2.4809999465942383, 0.413100004196167 ]

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

-128.8672

null

PW91D

kJ/mol

null

-111.892712

kJ/mol

MOPAC_1345/PM7_reference

As(V)C4(+) (MASINC10)

1,345

1

C[As+](C)C.[CH3]

3.1.0

C[As](C)C.[CH3-]

2024.03.5

[CH3].C[As](C)C

20240905

[ "CHARGE=1", "PM7" ]

As(V)C4(+) (MASINC10) H=135.1 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8890000581741333, 0, 0, -0.6297000050544739, 0, -1.780900001525879, -0.6297000050544739, 1.5433000326156616, 0.88919997215271, -0.629800021648407, -1.5413999557495117, 0.891700029373169, 2.3459999561309814, 0.810699999332428, -0.612500011920929, 2.3454999923706055, 0.12309999763965607, 1.0088000297546387, 2.345099925994873, -0.9355999827384949, -0.39739999175071716, -0.40799999237060547, 0.9358000159263611, -2.3434998989105225, -1.7331000566482544, -0.12269999831914902, -1.8747999668121338, -0.20649999380111694, -0.8123000264167786, -2.41510009765625, -0.18729999661445618, 2.4962000846862793, 0.5184999704360962, -0.4262000024318695, 1.5535999536514282, 1.9845999479293823, -1.7300000190734863, 1.698699951171875, 0.8111000061035156, -0.21610000729560852, -1.6766999959945679, 1.9172999858856201, -1.7345999479293823, -1.5681999921798706, 1.0325000286102295, -0.39430001378059387, -2.4981000423431396, 0.37139999866485596 ]

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

565.2584

null

PW91D

kJ/mol

null

620.252896

kJ/mol

MOPAC_1346/PM7_reference

As(V)F4O2(2-) (PYDFAS)

1,346

-2

1

F[As](F)F.F[As-2](F)F.[O].[O].[F].[F]

3.1.0

F[As](F)F.F[As](F)F.[F-].[F-].[O-2].[O-2]

2024.03.5

[O].[O].[F].[F].F[As](F)F.F[As](F)F

20240905

[ "CHARGE=-2", "RELSCF=10", "XYZ", "PM7" ]

As(V)F4O2(2-) (PYDFAS) H=-627.6 HR=PW91D

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

[ 33, 33, 9, 9, 8, 8, 9, 9, 9, 9, 9, 9 ]

[ "As", "As", "F", "F", "O", "O", "F", "F", "F", "F", "F", "F" ]

[ 0.006599999964237213, -0.0007999999797903001, 0.00019999999494757503, 2.830699920654297, 0.0007999999797903001, 0, -1.190000057220459, 1.2491999864578247, -0.000699999975040555, -0.16820000112056732, 0.0010000000474974513, 1.7151000499725342, 1.417799949645996, 1.1797000169754028, -0.0019000000320374966, 1.4192999601364136, -1.1796000003814697, 0.002099999925121665, 3.00570011138916, 0.004999999888241291, 1.7148000001907349, 4.025700092315674, -1.2491999864578247, 0.002899999963119626, 4.024400234222412, 1.2532000541687012, -0.0031999999191612005, 3.0053000450134277, -0.002899999963119626, -1.714900016784668, -0.16850000619888306, -0.002199999988079071, -1.7148000001907349, -1.186900019645691, -1.253100037574768, 0.0012000000569969416 ]

[ 1, 11, 1, 1, 12, 1, 1, 4, 1, 2, 10, 1, 2, 8, 1, 2, 7, 1 ]

-2,625.8784

null

PW91D

kJ/mol

null

-2,695.203096

kJ/mol

MOPAC_1347/PM7_reference

As(V)F6(-) (BONMOG)

1,347

-1

1

F[As-](F)F.[F].[F].[F]

3.1.0

F[As](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[As](F)F

20240905

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

As(V)F6(-) (BONMOG) H=-447.6 HR=PW91D

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

[ 33, 9, 9, 9, 9, 9, 9 ]

[ "As", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.7092000246047974, 0, 0, -0.0008999999845400453, 0, -1.7093000411987305, -1.7091000080108643, -0.0008999999845400453, -0.006599999964237213, -0.008999999612569809, -0.00039999998989515007, 1.7089999914169312, 0.0052999998442828655, -1.7092000246047974, -0.0010999999940395355, 0.003800000064074993, 1.7092000246047974, 0.003800000064074993 ]

[ 1, 4, 1, 1, 7, 1, 1, 5, 1 ]

-1,872.7584

null

PW91D

kJ/mol

null

-1,896.644856

kJ/mol

MOPAC_1348/PM7_reference

As(V)IC2As(+) (FARRAR)

1,348

1

C[As]([I+])C.C[As]C

3.1.0

C[AsH]C.C[As](C)I

2024.03.5

C[As]C.C[As](C)I

20240905

[ "CHARGE=1", "PM7" ]

As(V)IC2As(+) (FARRAR) H=153.8 HR=PW91D

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

[ 53, 33, 33, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3877999782562256, 0, 0, 3.491499900817871, 0, 2.3197999000549316, 2.94320011138916, -1.538599967956543, -0.9945999979972839, 2.9421000480651855, 1.538100004196167, -0.996399998664856, 2.6733999252319336, 1.5434000492095947, 3.1624999046325684, 2.6321001052856445, -1.5089999437332153, 3.1833999156951904, 4.048699855804443, -1.5836999416351318, -1.1246000528335571, 2.54259991645813, -1.5917999744415283, -2.0308001041412354, 2.663599967956543, -2.5097999572753906, -0.5328999757766724, 4.048699855804443, 1.5928000211715698, -1.1129000186920166, 2.5536999702453613, 1.5812000036239624, -2.0378000736236572, 2.648099899291992, 2.509399890899658, -0.5442000031471252, 3.0418999195098877, 1.6267000436782837, 4.213399887084961, 2.95169997215271, 2.504300117492676, 2.6870999336242676, 1.5743000507354736, 1.5604000091552734, 3.260499954223633, 2.992300033569336, -1.5836999416351318, 4.23769998550415, 2.890399932861328, -2.483599901199341, 2.724900007247925, 1.5324000120162964, -1.4986000061035156, 3.2753000259399414 ]

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

643.4992

null

PW91D

kJ/mol

null

635.440816

kJ/mol

MOPAC_1349/PM7_reference

As(V)O3C (ARSACP)

1,349

0

1

[C]1=CC=CC=C1.[O][As](O)O

3.1.0

[O-][As](O)O.[c-]1ccccc1

2024.03.5

C1=CC=[C]C=C1.O[As](O)[O]

20240905

[ "PM7" ]

As(V)O3C (ARSACP) H=-79.9 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8866000175476074, 0, 0, -0.32910001277923584, 0, -1.7462999820709229, -0.8683000206947327, 1.0473999977111816, 0.7764999866485596, 4.688499927520752, 0.0020000000949949026, -0.0020000000949949026, 3.990799903869629, -0.5874999761581421, 1.0496000051498413, 2.5966999530792236, -0.593500018119812, 1.0546000003814697, -0.337799996137619, -1.6660000085830688, 0.5128999948501587, 2.0771000385284424, 1.044700026512146, -1.9106999635696411, 4.530200004577637, 1.0424000024795532, -1.8818000555038452, 5.7769999504089355, 0.003700000001117587, -0.0008999999845400453, 4.534800052642822, -1.0496000051498413, 1.8710999488830566, 2.0820999145507812, -1.076300024986267, 1.8926000595092773, -1.243899941444397, 0.10300000011920929, -2.04010009765625, -1.2526999711990356, -1.9076000452041626, 0.710099995136261, 2.594599962234497, 0.5864999890327454, -1.059999942779541, 3.988800048828125, 0.5857999920845032, -1.055299997329712 ]

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

-334.3016

null

PW91D

kJ/mol

null

-367.225496

kJ/mol

MOPAC_1350/PM7_reference

As(V)O4(-) (DAYQAV)

1,350

-1

1

[O][As-](O)[O].[OH]

3.1.0

[O-][As]([O-])O.[OH-]

2024.03.5

[OH].O[As]([O])[O]

20240905

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

As(V)O4(-) (DAYQAV) H=-194.7 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8401000499725342, 0, 0, -0.5083000063896179, 0, -1.4987000226974487, -0.12880000472068787, -1.6904000043869019, 0.6891000270843506, 0.4916999936103821, -2.291100025177002, 0.27129998803138733, -0.4887000024318695, 1.0542000532150269, 1.0794999599456787, 2.204200029373169, 0.412200003862381, 0.7810999751091003 ]

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

-814.6248

null

PW91D

kJ/mol

null

-876.125416

kJ/mol

MOPAC_1351/PM7_reference

As(V)O5 (HTOASP)

1,351

0

1

[O]CCO[As](OCC[O])O

3.1.0

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

2024.03.5

C(CO[As](O)OCC[O])[O]

20240905

[ "PM7" ]

As(V)O5 (HTOASP) H=-195.1 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8346999883651733, 0, 0, 0.08579999953508377, 0, -1.8072999715805054, -0.027499999850988388, 1.5394999980926514, 0.8817999958992004, -0.03099999949336052, -1.4622999429702759, 1.0621000528335571, 2.4491000175476074, -0.07779999822378159, -1.2577999830245972, 1.3769999742507935, 0.024700000882148743, -2.370300054550171, -1.3121999502182007, -1.9088000059127808, 1.4388999938964844, -2.4024999141693115, -1.0491000413894653, 0.7509999871253967, 0.8701000213623047, 1.9050999879837036, 1.0571000576019287, 2.9951000213623047, -1.0403000116348267, -1.2835999727249146, 3.171600103378296, 0.7598000168800354, -1.2882000207901, 1.4057999849319458, -0.8357999920845032, -3.0655999183654785, 1.4438999891281128, 0.9704999923706055, -2.9409000873565674, -1.3545000553131104, -2.9711999893188477, 1.132200002670288, -1.3488999605178833, -1.8348000049591064, 2.5427000522613525, -3.065200090408325, -1.652400016784668, 0.10090000182390213, -3.0092999935150146, -0.4763000011444092, 1.4788000583648682, -1.8133000135421753, -0.10419999808073044, -0.10819999873638153 ]

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

-816.2984

null

PW91D

kJ/mol

null

-779.81392

kJ/mol

MOPAC_1352/PM7_reference

As4O6

1,352

0

1

O1[As]2O[As]3O[As]1O[As](O2)O3

3.1.0

O1[As]2O[As]3O[As]1O[As](O2)O3

2024.03.5

O1[As]2O[As]3O[As]1O[As](O2)O3

20240905

[ "PULAY", "PM7" ]

As4O6 H=-254 HR=PW91D

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

[ 8, 33, 8, 33, 8, 33, 8, 33, 8, 8 ]

[ "O", "As", "O", "As", "O", "As", "O", "As", "O", "O" ]

[ 0, 0, 0, 1.7935999631881714, 0, 0, 2.059499979019165, 0, 1.773300051689148, 1.3322999477386475, 1.0748000144958496, 3.010699987411499, 1.6712000370025635, 2.650700092315674, 2.2246999740600586, 1.3306000232696533, 3.1522998809814453, 0.5367000102996826, -0.3889999985694885, 2.650599956512451, 0.4526999890804291, -1.1164000034332275, 1.0743999481201172, 0.9028000235557556, 2.057499885559082, 1.7473000288009644, -0.30820000171661377, -0.3882000148296356, 0.9036999940872192, 2.5327999591827393 ]

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

-1,062.736

null

PW91D

kJ/mol

null

-1,184.833488

kJ/mol

MOPAC_1353/PM7_reference

AsAsC (ARSMET)

1,353

0

1

C[As][As]C

3.1.0

C[AsH][AsH]C

2024.03.5

C[As][As]C

20240905

[ "PM7" ]

AsAsC (ARSMET) H=32.1 HR=PW91D

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

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

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

[ 0, 0, 0, 2.2571001052856445, 0, 0, -0.640500009059906, 0, -1.8502000570297241, 2.896899938583374, 0.00139999995008111, 1.850600004196167, -1.2487000226974487, 0.9038000106811523, -2.0394999980926514, -1.3042999505996704, -0.867900013923645, -2.018699884414673, 0.11209999769926071, -0.03240000084042549, -2.6519999504089355, 3.5415000915527344, 0.8822000026702881, 2.0262999534606934, 2.1431000232696533, 0.012400000356137753, 2.651900053024292, 3.5236001014709473, -0.8907999992370605, 2.033799886703491 ]

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

134.3064

null

PW91D

kJ/mol

null

162.4438

kJ/mol

MOPAC_1354/PM7_reference

AsC3I (ZODJOR)

1,354

0

1

C[As](C)C.II

3.1.0

C[As](C)C.II

2024.03.5

C[As](C)C.II

20240905

[ "PM7" ]

AsC3I (ZODJOR) H=-1.5 HR=PW91D

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

[ 53, 33, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 53 ]

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

[ 0, 0, 0, 4.163300037384033, 0, 0, 4.978000164031982, 0, 1.8030999898910522, 4.664700031280518, 0.8891000151634216, 2.371500015258789, 6.075200080871582, -0.007400000002235174, 1.808899998664856, 4.652699947357178, -0.881600022315979, 2.376499891281128, 5.09499979019165, -1.5285999774932861, -0.8427000045776367, 4.801700115203857, -2.4746999740600586, -0.362199991941452, 4.824900150299072, -1.6093000173568726, -1.9068000316619873, 6.190199851989746, -1.479099988937378, -0.796999990940094, 5.092899799346924, 1.5298999547958374, -0.8424999713897705, 4.795300006866455, 2.4760000705718994, -0.36489999294281006, 4.825900077819824, 1.607699990272522, -1.9076000452041626, 6.188000202178955, 1.4838000535964966, -0.79339998960495, -2.63100004196167, -0.002199999988079071, 0.012799999676644802 ]

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

-6.276

null

PW91D

kJ/mol

null

96.508144

kJ/mol

MOPAC_1355/PM7_reference

AsH2-NH2

1,355

0

1

N[AsH2]

3.1.0

N[AsH2]

2024.03.5

N[AsH2]

20240905

[ "PM7" ]

AsH2-NH2 H=30.2 HR=PW91D

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

[ 33, 7, 1, 1, 1, 1 ]

[ "As", "N", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8325999975204468, 0, 0, -0.2994999885559082, 0, -1.4941999912261963, -0.2980000078678131, -1.4884999990463257, 0.1354999989271164, 2.424999952316284, -0.5947999954223633, -0.5303000211715698, 2.3427999019622803, 0.6385999917984009, 0.5716999769210815 ]

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

126.3568

null

PW91D

kJ/mol

null

45.756224

kJ/mol

MOPAC_1356/PM7_reference

ASP-ASP

1,356

0

2

OC(=O)CC(C(=O)NC(C(=O)O)CC(=O)O)[NH]

3.1.0

[NH-]C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O

2024.03.5

C(C(C(=O)NC(CC(=O)O)C(=O)O)[NH])C(=O)O

20240905

[ "PM7" ]

ASP-ASP HR=PW91D H=-269.0

[ 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, 28 ]

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

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

[ 0, 0, 0, 1.544100046157837, 0, 0, -0.5274999737739563, 0, -1.4501999616622925, 2.1196999549865723, -1.3792999982833862, -0.09200000017881393, -0.48420000076293945, -1.0225000381469727, 0.8687999844551086, -1.0642999410629272, 0.9815000295639038, -1.9134999513626099, 1.7093000411987305, -2.3338000774383545, -0.7088000178337097, -1.2644000053405762, -1.5520000457763672, 0.5275999903678894, -0.3467999994754791, 0.9894000291824341, 0.45989999175071716, 1.9151999950408936, 0.5022000074386597, 0.9266999959945679, 1.9329999685287476, 0.6172000169754028, -0.847100019454956, 3.2643001079559326, -1.4615999460220337, 0.6202999949455261, -0.612500011920929, -1.1878999471664429, -3.602400064468384, -1.9910000562667847, -0.6319000124931335, -3.9858999252319336, 0.503000020980835, -0.3598000109195709, -4.245100021362305, -2.486799955368042, -1.1279000043869019, -5.306000232696533, -0.4196999967098236, -1.1908999681472778, -2.150099992752075, 1.5190999507904053, 0.015300000086426735, -3.7248001098632812, -3.2374000549316406, -0.5782999992370605, -6.065499782562256, 0.23520000278949738, -1.9011000394821167, -1.7960000038146973, -0.5095000267028809, -2.257699966430664, -3.9632999897003174, -1.9835000038146973, 0.48899999260902405, -3.9885001182556152, -2.7392001152038574, -0.8927000164985657, -3.198499917984009, -2.0292999744415283, -2.382200002670288, -5.570300102233887, 0.22310000658035278, -0.10450000315904617, -5.540299892425537, -2.3287999629974365, -2.7360000610351562, -6.44320011138916, 3.686199903488159, -2.359800100326538, 0.5934000015258789, 0.9154999852180481, 0.43880000710487366, -5.999000072479248 ]

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

-1,125.496

null

PW91D

kJ/mol

null

-1,184.624288

kJ/mol

MOPAC_1357/PM7_reference

Asparagine

1,357

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Asparagine HR=PW91D H=-137.8

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

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

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

[ -0.14900000393390656, 0.11869999766349792, 0.03539999946951866, 0.8578000068664551, 0.25920000672340393, 0.03020000085234642, 1.1777000427246094, 1.6553000211715698, -0.2840000092983246, 2.696000099182129, 1.7345999479293823, -0.39309999346733093, 3.511199951171875, 1.5391000509262085, 0.46700000762939453, 0.739799976348877, 2.6907999515533447, 0.7792999744415283, -0.7627000212669373, 2.678100109100342, 0.9296000003814697, -1.4616999626159668, 1.7202999591827393, 0.6628000140190125, -1.3461999893188477, 3.828399896621704, 1.420199990272522, 0.7008000016212463, 1.902899980545044, -1.2754000425338745, -2.3399999141693115, 3.8659000396728516, 1.5475000143051147, -0.8299000263214111, 4.639599800109863, 1.673799991607666, 1.207800030708313, 2.4509999752044678, 1.7604999542236328, 1.1171000003814697, 3.69569993019104, 0.5058000087738037, 1.2348999977111816, -0.032600000500679016, 0.920799970626831, 3.055299997329712, 2.1129000186920166, -1.6419999599456787, 4.033899784088135, 2.1294000148773193, -1.7896000146865845 ]

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

-576.5552

null

PW91D

kJ/mol

null

-592.588288

kJ/mol

MOPAC_1358/PM7_reference

Aspartic acid

1,358

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Aspartic acid HR=PW91D H=-185.9

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

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

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

[ 0.16110000014305115, -0.019600000232458115, 0.08209999650716782, 0.3050999939441681, 0.24150000512599945, -0.8870999813079834, 0.7888000011444092, 1.6210999488830566, -0.9929999709129333, 0.919700026512146, 1.9212000370025635, -2.481600046157837, 1.6059999465942383, 1.3568999767303467, -3.2887001037597656, 2.1689999103546143, 1.8937000036239624, -0.3513999879360199, 2.958899974822998, 1.270300030708313, -0.8331000208854675, 2.132699966430664, 1.6026999950408936, 1.1128000020980835, 0.9239000082015991, -0.4246000051498413, -1.3272000551223755, 2.4918999671936035, 2.944200038909912, -0.5353000164031982, 3.0804998874664307, 2.322999954223633, 1.7594000101089478, 1.4148999452590942, 0.8428000211715698, 1.7107000350952148, 0.01140000019222498, 2.2934000492095947, -0.5278000235557556, 0.15389999747276306, 2.9865000247955322, -2.809299945831299, 0.164000004529953, 3.205399990081787, -3.7750000953674316, 3.115600109100342, 2.151400089263916, 2.7351999282836914 ]

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

-777.8056

null

PW91D

kJ/mol

null

-779.39552

kJ/mol

MOPAC_1359/PM7_reference

Au(Me2S)2

1,359

1

C[S]([Au+][S](C)C)C

3.1.0

C[S+](C)[Au][S+](C)C

2024.03.5

C[S](C)[Au][S](C)C

20240905

[ "CHARGE=1", "PULAY", "RELSCF=100", "PM7" ]

Au(Me2S)2 H=148.8 HR=PW91D

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

[ 79, 16, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.391400098800659, 0, 0, -2.3912999629974365, 0, -0.027799999341368675, 2.8742001056671143, -1.549399971961975, 0.8513000011444092, 2.8380000591278076, -0.4025999903678894, -1.7318999767303467, -2.844399929046631, 1.7293000221252441, -0.43380001187324524, -2.8680999279022217, -0.0771000012755394, 1.7404999732971191, 2.32669997215271, -2.438999891281128, 0.5218999981880188, 3.951200008392334, -1.7486000061035156, 0.7069000005722046, 2.71589994430542, -1.4386999607086182, 1.9356000423431396, 3.9307000637054443, -0.5379999876022339, -1.8240000009536743, 2.3589999675750732, -1.3065999746322632, -2.1245999336242676, 2.5657999515533447, 0.43529999256134033, -2.391900062561035, -3.9251999855041504, 1.892699956893921, -0.27410000562667847, -2.3066999912261963, 2.488100051879883, 0.1453000009059906, -2.6500000953674316, 1.9204000234603882, -1.5009000301361084, -2.3301000595092773, 0.6237999796867371, 2.388000011444092, -3.9481000900268555, 0.12389999628067017, 1.8580000400543213, -2.692699909210205, -1.0938999652862549, 2.1256000995635986 ]

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

622.5792

null

PW91D

kJ/mol

null

649.239648

kJ/mol

MOPAC_1360/PM7_reference

Azide

1,360

0

2

[N][N][N]

3.1.0

[N-2][N-][N-2]

2024.03.5

[N][N][N]

20240905

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

Azide H=99 HR=CCHP1974

[ 1, 2, 3 ]

[ 7, 7, 7 ]

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

[ 0, 0, 0, 1.1797000169754028, 0, 0, 2.359800100326538, 0, 0.0032999999821186066 ]

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

414.216

null

CCHP1974

kJ/mol

null

447.45788

kJ/mol

MOPAC_1361/PM7_reference

Azulene

1,361

0

1

c1ccc2-c(cc1)ccc2

3.1.0

c1ccc2cccc-2cc1

2024.03.5

C1=CC=C2C=CC=C2C=C1

20240905

[ "PM7" ]

Azulene H=73.5 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.4810999631881714, 0, 0, 1.9007999897003174, 0, 1.3145999908447266, 0.7397000193595886, -0.00019999999494757503, 2.174999952316284, -0.3926999866962433, -0.00019999999494757503, 1.4043999910354614, 2.3276000022888184, 0.00039999998989515007, -1.1383999586105347, 1.9737000465393066, 0.000699999975040555, -2.4488000869750977, 0.6721000075340271, 0.0007999999797903001, -3.0290000438690186, -0.5485000014305115, 0.0006000000284984708, -2.43149995803833, -0.8628000020980835, 0.0003000000142492354, -1.0428999662399292, 2.9093000888824463, 0, 1.6714999675750732, 0.7953000068664551, -0.00019999999494757503, 3.2469000816345215, -1.409999966621399, -0.0003000000142492354, 1.7347999811172485, 3.4042000770568848, 0.0005000000237487257, -0.9004999995231628, 2.791599988937378, 0.0010000000474974513, -3.1856000423431396, 0.6797000169754028, 0.0010000000474974513, -4.132299900054932, -1.4285999536514282, 0.000699999975040555, -3.092099905014038, -1.940000057220459, 0.0003000000142492354, -0.810699999332428 ]

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

307.524

null

C&P1970

kJ/mol

null

331.084104

kJ/mol

MOPAC_1362/PM7_reference

B2Cl4

1,362

0

1

Cl[B](=[B](Cl)Cl)Cl

3.1.0

null

2024.03.5

B(=B(Cl)Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

B2Cl4 H=-117.1 HR=HLKS1979

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

[ 5, 5, 17, 17, 17, 17 ]

[ "B", "B", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.65339994430542, 0, 0, 2.500499963760376, 0, 1.486799955368042, -0.847100019454956, 0, 1.486799955368042, -0.847100019454956, 0, -1.486799955368042, 2.500499963760376, 0, -1.486799955368042 ]

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

-489.9464

null

HLKS1979

kJ/mol

null

-458.612424

kJ/mol

MOPAC_1363/PM7_reference

B2O3

1,363

0

1

[O][B]O[B][O]

3.1.0

[O-][BH2-]O[BH2-][O-]

2024.03.5

[B]([O])O[B][O]

20240905

[ "PM7" ]

B2O3 H=-201.5 HR=HLKS1979

[ 1, 2, 3, 4, 5 ]

[ 8, 5, 8, 5, 8 ]

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

[ 0, 0, 0, 1.1835999488830566, 0, 0, 2.5034000873565674, 0.013399999588727951, 0, 3.817500114440918, -0.11069999635219574, 0.00039999998989515007, 4.9969000816345215, -0.2102999985218048, 0.0007999999797903001 ]

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

-843.076

null

HLKS1979

kJ/mol

null

-912.480192

kJ/mol

MOPAC_1364/PM7_reference

B2O3H2

1,364

0

1

[bH]1oo[bH]o1

3.1.0

B1OBOO1

2024.03.5

B1OBOO1

20240905

[ "SYMMETRY", "PM7" ]

B2O3H2 H=-166.8 HR=PW91D

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

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

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

[ 0, 0, 0, 1.4092999696731567, 0, 0, 1.736299991607666, 0, 1.3708000183105469, 0.582099974155426, 0, 2.20770001411438, -0.5462999939918518, 0, 1.3169000148773193, -0.6863999962806702, 0, -0.946399986743927, 2.8160998821258545, 0, 1.8188999891281128 ]

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

-697.8912

null

PW91D

kJ/mol

null

-654.118192

kJ/mol

MOPAC_1365/PM7_reference

B3N3Cl3H3

1,365

0

1

Clb1[nH]b(Cl)[nH]b([nH]1)Cl

3.1.0

ClB1NB(Cl)NB(Cl)N1

2024.03.5

B1(NB(NB(N1)Cl)Cl)Cl

20240905

[ "PM7" ]

B3N3Cl3H3 H=-237.7 HR=HLKS1979 I=10.55 IR=SAA1974

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

[ 5, 7, 5, 7, 5, 7, 17, 17, 1, 1, 17, 1 ]

[ "B", "N", "B", "N", "B", "N", "Cl", "Cl", "H", "H", "Cl", "H" ]

[ 0, 0, 0, 1.4375, 0, 0, 2.1415998935699463, 0, 1.2545000314712524, 1.4229999780654907, -0.0017999999690800905, 2.4988999366760254, -0.01549999974668026, -0.0035000001080334187, 2.4816999435424805, -0.734000027179718, -0.0024999999441206455, 1.2367000579833984, -0.8683000206947327, 0.002400000113993883, -1.5293999910354614, -0.9031000137329102, -0.007400000002235174, 3.9995999336242676, 1.9488999843597412, 0.0012000000569969416, -0.8726000189781189, -1.745300054550171, -0.0034000000450760126, 1.229099988937378, 3.9001998901367188, 0.002099999925121665, 1.2628999948501587, 1.9218000173568726, -0.002099999925121665, 3.3789000511169434 ]

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

-994.5368

null

HLKS1979

kJ/mol

10.55

null

SAA1974

eV

null

-1,002.52824

kJ/mol

MOPAC_1366/PM7_reference

B3O3(OH)3

1,366

0

1

Ob1ob(O)ob(o1)O

3.1.0

OB1OB(O)OB(O)O1

2024.03.5

B1(O)OB(O)OB(O)O1

20240905

[ "PM7" ]

B3O3(OH)3 H=-521.9 HR=PW91D

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

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

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

[ 0, 0, 0, 1.410599946975708, 0, 0, 2.0768001079559326, 0, 1.232699990272522, 1.371000051498413, -0.000699999975040555, 2.4542999267578125, -0.029600000008940697, -0.0012000000569969416, 2.4151999950408936, -0.734499990940094, 0.0003000000142492354, 1.1930999755859375, -0.690500020980835, 0.002400000113993883, -1.2139999866485596, -0.7376999855041504, -0.0012000000569969416, 3.61899995803833, 3.473299980163574, 0.001500000013038516, 1.243899941444397, -0.12039999663829803, 0.0019000000320374966, -1.9945000410079956, -1.6985000371932983, -0.0003000000142492354, 3.5137999057769775, 3.862799882888794, 0.00139999995008111, 2.128499984741211 ]

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

-2,183.6296

null

PW91D

kJ/mol

null

-2,145.797872

kJ/mol

MOPAC_1367/PM7_reference

B3O3Cl3

1,367

0

1

Clb1ob(Cl)ob(o1)Cl

3.1.0

ClB1OB(Cl)OB(Cl)O1

2024.03.5

B1(OB(OB(O1)Cl)Cl)Cl

20240905

[ "PM7" ]

B3O3Cl3 H=-390.1 HR=HLKS1979

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

[ 5, 8, 5, 8, 5, 8, 17, 17, 17 ]

[ "B", "O", "B", "O", "B", "O", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.4007999897003174, 0, 0, 2.1154000759124756, 0, 1.2043999433517456, 1.4133000373840332, -0.002300000051036477, 2.4165000915527344, 0.013199999928474426, -0.004999999888241291, 2.434000015258789, -0.6868000030517578, -0.0038999998942017555, 1.2206000089645386, -0.859499990940094, 0.0020000000949949026, -1.4687999486923218, -0.828499972820282, -0.010999999940395355, 3.912899971008301, 3.8169000148773193, 0.0013000000035390258, 1.1993999481201172 ]

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

-1,632.1784

null

HLKS1979

kJ/mol

null

-1,657.123408

kJ/mol

MOPAC_1368/PM7_reference

B3O3F3

1,368

0

1

Fb1ob(F)ob(o1)F

3.1.0

FB1OB(F)OB(F)O1

2024.03.5

B1(OB(OB(O1)F)F)F

20240905

[ "PM7" ]

B3O3F3 H=-567.7 HR=HLKS1979

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

[ 5, 8, 5, 8, 5, 8, 9, 9, 9 ]

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

[ 0, 0, 0, 1.4002000093460083, 0, 0, 2.078700065612793, 0, 1.2257000207901, 1.3789000511169434, 0.0012000000569969416, 2.4384000301361084, -0.021700000390410423, 0.00279999990016222, 2.4130001068115234, -0.7218999862670898, 0.0026000000070780516, 1.2005000114440918, -0.6431999802589417, -0.0012000000569969416, -1.1363999843597412, -0.6848000288009644, 0.005100000184029341, 3.5380001068115234, 3.384500026702881, -0.0010999999940395355, 1.2350000143051147 ]

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

-2,375.2568

null

HLKS1979

kJ/mol

null

-2,383.177112

kJ/mol

MOPAC_1369/PM7_reference

B3O3H2Cl

1,369

0

1

Clb1o[bH]o[bH]o1

3.1.0

ClB1OBOBO1

2024.03.5

B1OBOB(O1)Cl

20240905

[ "PM7" ]

B3O3H2Cl H=-313.8 HR=HLKS1979

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

[ 5, 8, 5, 8, 5, 8, 1, 1, 17 ]

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

[ 0, 0, 0, 1.402500033378601, 0, 0, 2.1075000762939453, 0, 1.2066999673843384, 1.4148000478744507, 0.00009999999747378752, 2.4212000370025635, 0.012299999594688416, 0.0003000000142492354, 2.4381000995635986, -0.675000011920929, 0.0008999999845400453, 1.2223999500274658, -0.5945000052452087, 0.0008999999845400453, -1.013200044631958, -0.5680000185966492, 0.0010999999940395355, 3.459700107574463, 3.816800117492676, 0.00039999998989515007, 1.2024999856948853 ]

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

-1,312.9392

null

HLKS1979

kJ/mol

null

-1,354.348248

kJ/mol

MOPAC_1370/PM7_reference

B3O3H2F

1,370

0

1

Fb1o[bH]o[bH]o1

3.1.0

FB1OBOBO1

2024.03.5

B1OBOB(O1)F

20240905

[ "PM7" ]

B3O3H2F H=-382.6 HR=HLKS1979

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

[ 5, 8, 5, 8, 5, 8, 1, 1, 9 ]

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

[ 0, 0, 0, 1.3996000289916992, 0, 0, 2.087899923324585, 0, 1.2187999486923218, 1.4004000425338745, -0.0017999999690800905, 2.4386000633239746, 0.00039999998989515007, -0.003700000001117587, 2.4414000511169434, -0.6800000071525574, -0.0019000000320374966, 1.2207000255584717, -0.5942000150680542, 0.0027000000700354576, -1.0134999752044678, -0.5889000296592712, -0.004999999888241291, 3.4579999446868896, 3.3952999114990234, 0.0019000000320374966, 1.2201999425888062 ]

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

-1,600.7984

null

HLKS1979

kJ/mol

null

-1,594.811096

kJ/mol

MOPAC_1371/PM7_reference

B3O3H3

1,371

0

1

o1[bH]o[bH]o[bH]1

3.1.0

B1OBOBO1

2024.03.5

B1OBOBO1

20240905

[ "PM7" ]

B3O3H3 H=-288.8 HR=HLKS1979

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

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

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

[ 0, 0, 0, 1.3984999656677246, 0, 0, 2.1129000186920166, 0, 1.20169997215271, 1.413100004196167, -0.0006000000284984708, 2.4131999015808105, 0.014600000344216824, -0.0010000000474974513, 2.43179988861084, -0.6833000183105469, 0.000699999975040555, 1.2201999425888062, -0.5957000255584717, 0.0020000000949949026, -1.0126999616622925, -0.5656999945640564, -0.0003000000142492354, 3.453399896621704, 3.287899971008301, 0.0010000000474974513, 1.2020000219345093 ]

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

-1,208.3392

null

HLKS1979

kJ/mol

null

-1,200.017224

kJ/mol

MOPAC_1372/PM7_reference

B3O3HCl2

1,372

0

1

Clb1o[bH]ob(o1)Cl

3.1.0

ClB1OBOB(Cl)O1

2024.03.5

B1OB(OB(O1)Cl)Cl

20240905

[ "PM7" ]

B3O3HCl2 H=-353.4 HR=PW91D

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

[ 5, 8, 5, 8, 5, 8, 17, 17, 1 ]

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

[ 0, 0, 0, 1.396399974822998, 0, 0, 2.118799924850464, 0, 1.1994999647140503, 1.4098999500274658, -0.0032999999821186066, 2.408099889755249, 0.013899999670684338, -0.006500000134110451, 2.4268999099731445, -0.695900022983551, -0.002899999963119626, 1.2173000574111938, -0.8634999990463257, 0.007199999876320362, -1.4708000421524048, -0.8317000269889832, -0.011699999682605267, 3.9079999923706055, 3.293299913406372, 0.003000000026077032, 1.1996999979019165 ]

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

-1,478.6256

null

PW91D

kJ/mol

null

-1,506.624928

kJ/mol

MOPAC_1373/PM7_reference

B3O3HF2

1,373

0

1

Fb1o[bH]ob(o1)F

3.1.0

FB1OBOB(F)O1

2024.03.5

B1OB(OB(O1)F)F

20240905

[ "PM7" ]

B3O3HF2 H=-475.8 HR=HLKS1979

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

[ 5, 8, 5, 8, 5, 8, 1, 9, 9 ]

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

[ 0, 0, 0, 1.398900032043457, 0, 0, 2.1066999435424805, 0, 1.2062000036239624, 1.4378000497817993, -0.00139999995008111, 2.4386000633239746, 0.03610000014305115, -0.0034000000450760126, 2.4270999431610107, -0.6769999861717224, -0.003000000026077032, 1.2237999439239502, -0.5956000089645386, 0.000699999975040555, -1.0124000310897827, -0.6140999794006348, -0.006399999838322401, 3.560499906539917, 3.4131999015808105, 0.0007999999797903001, 1.188599944114685 ]

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

-1,990.7472

null

HLKS1979

kJ/mol

null

-1,989.236776

kJ/mol

MOPAC_1374/PM7_reference

Barium EDTA WARNING

1,374

-2

1

[Ba-2]OC(=O)CN(CC(=O)[O])CCN(CC(=O)[O])CC(=O)[O]

3.1.0

O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O[BaH])CC(=O)[O-]

2024.03.5

C(CN(CC(=O)[O])CC(=O)O[Ba])N(CC(=O)[O])CC(=O)[O]

20240905

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

Barium EDTA WARNING H=-686.0 HR=PW91D

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

[ 56, 7, 7, 8, 8, 6, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 3.8443000316619873, 0, 0, 1.3763999938964844, 0, -2.549099922180176, 1.6055999994277954, 2.0999999046325684, 0.20569999516010284, 0.6875, -2.3561999797821045, -1.2049000263214111, 3.012399911880493, -0.916700005531311, 0.7925000190734863, 0.5339999794960022, 0.9966999888420105, -3.27020001411438, 2.7390999794006348, 0.5902000069618225, -2.370500087738037, 3.6991000175476074, -0.25589999556541443, -1.5059000253677368, -0.984499990940094, 0.5924999713897705, -3.2597999572753906, -1.520799994468689, 0.42100000381469727, -4.3506999015808105, 1.3487000465393066, -2.4948999881744385, -2.25600004196167, 1.947700023651123, -3.505000114440918, -2.6287999153137207, 3.2269999980926514, 0.7854999899864197, -3.347100019454956, 4.729100227355957, -0.10040000081062317, -1.8894000053405762, 2.5134999752044678, -0.45419999957084656, 2.204200029373169, 3.317199945449829, -0.2290000021457672, 3.0994999408721924, 2.8064000606536865, 2.446000099182129, 0.1923999935388565, 3.2146999835968018, 3.600100040435791, 0.02290000021457672, 2.588200092315674, 1.5857000350952148, -1.8873000144958496, 3.4681999683380127, -1.3367999792099, -1.623900055885315, 3.928499937057495, 1.3909000158309937, 0.42559999227523804, 1.395900011062622, -1.2935999631881714, -3.2632999420166016, 1.253000020980835, -0.4690999984741211, 2.304800033569336, -1.5326999425888062, 0.5667999982833862, -2.1301000118255615, 4.852799892425537, 1.8061000108718872, -0.035999998450279236, 4.10890007019043, 1.3907999992370605, 1.5306999683380127, 2.2676000595092773, -1.4186999797821045, -3.9265999794006348, 0.4912000000476837, -1.4048000574111938, -3.898900032043457, 2.1249001026153564, -1.2969000339508057, 0.21209999918937683, 3.6433000564575195, -1.817199945449829, 0.9761999845504761, 0.5967000126838684, 1.9593000411987305, -2.713200092315674, 0.8471999764442444, 1.1684999465942383, -4.311800003051758 ]

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

-2,870.224

null

PW91D

kJ/mol

null

-1,908.34332

kJ/mol

MOPAC_1375/PM7_reference

Barbituric acid

1,375

0

1

O=C1CC(=O)NC(=O)N1

3.1.0

O=C1CC(=O)NC(=O)N1

2024.03.5

C1C(=O)NC(=O)NC1=O

20240905

[ "PM7" ]

Barbituric acid H=-121.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.4048999547958374, 0, 0, 2.2111001014709473, 0, 1.1486999988555908, 1.5288000106811523, 0.0019000000320374966, 2.4856998920440674, 0.028999999165534973, 0.0019000000320374966, 2.491300106048584, -0.6337000131607056, -0.0005000000237487257, 1.253600001335144, -0.6327999830245972, 0, -1.029099941253662, 3.40939998626709, -0.0006000000284984708, 1.014299988746643, -0.6338000297546387, 0.0015999999595806003, 3.498800039291382, 1.8658000230789185, 0, -0.9178000092506409, 1.8967000246047974, 0.8805999755859375, 3.0804998874664307, 1.8977999687194824, -0.8743000030517578, 3.083699941635132, -1.6604000329971313, -0.0008999999845400453, 1.2526999711990356 ]

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

-509.6112

null

NIST

kJ/mol

null

-549.154184

kJ/mol

MOPAC_1376/PM7_reference

Barium dibromide

1,376

0

1

Br[Ba]Br

3.1.0

Br[Ba]Br

2024.03.5

Br[Ba]Br

20240905

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

Barium dibromide H=-101.5 HR=JANAF86

[ 1, 2, 3 ]

[ 35, 56, 35 ]

[ "Br", "Ba", "Br" ]

[ 0, 0, 0, 2.836199998855591, 0, 0, 5.649400234222412, 0, 0.33160001039505005 ]

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

-424.676

null

JANAF86

kJ/mol

null

-423.952168

kJ/mol

MOPAC_1377/PM7_reference

Barium dichloride

1,377

0

1

Cl[Ba]Cl

3.1.0

Cl[Ba]Cl

2024.03.5

Cl[Ba]Cl

20240905

[ "SYMMETRY", "PM7" ]

Barium dichloride H=-125.7 HR=WEPS1982 I=10.0 IR=LLNBS82

[ 1, 2, 3 ]

[ 17, 56, 17 ]

[ "Cl", "Ba", "Cl" ]

[ 0, 0, 0, 2.7716000080108643, 0, 0, 5.543300151824951, 0, 0 ]

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

-525.9288

null

WEPS1982

kJ/mol

10

null

LLNBS82

eV

null

-428.487624

kJ/mol

MOPAC_1378/PM7_reference

Barium diiodide

1,378

0

1

I[Ba]I

3.1.0

I[Ba]I

2024.03.5

I[Ba]I

20240905

[ "SYMMETRY", "PM7" ]

Barium diiodide H=-72.4 HR=JANAF86

[ 1, 2, 3 ]

[ 53, 56, 53 ]

[ "I", "Ba", "I" ]

[ 0, 0, 0, 3.0081000328063965, 0, 0, 6.016200065612793, 0, 0 ]

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

-302.9216

null

JANAF86

kJ/mol

null

-327.130224

kJ/mol

MOPAC_1379/PM7_reference

Barium monochloride

1,379

0

2

Cl[Ba]

3.1.0

Cl[BaH]

2024.03.5

Cl[Ba]

20240905

[ "GEO-OK", "PULAY", "PM7" ]

Barium monochloride H=-34.0 HR=JANAF86

[ 1, 2 ]

[ 56, 17 ]

[ "Ba", "Cl" ]

[ 0, 0, 0, 2.9433999061584473, 0, 0 ]

[ 1, 2, 1 ]

-142.256

null

JANAF86

kJ/mol

null

-157.272376

kJ/mol

MOPAC_1380/PM7_reference

Barium monoiodide

1,380

0

2

I[Ba]

3.1.0

I[BaH]

2024.03.5

I[Ba]

20240905

[ "GEO-OK", "PM7" ]

Barium monoiodide D=5.97 DR=EKT21986

[ 1, 2 ]

[ 56, 53 ]

[ "Ba", "I" ]

[ 0, 0, 0, 3.4760000705718994, 0, 0 ]

[ 1, 2, 1 ]

null

5.97

EKT21986

D

-73.466856

kJ/mol

MOPAC_1381/PM7_reference

Barium oxide

1,381

0

1

O=[Ba]

3.1.0

O=[Ba]

2024.03.5

O=[Ba]

20240905

[ "PM7" ]

Barium oxide D=8.0 DR=MCC1974 DWT=0.5

[ 1, 2 ]

[ 56, 8 ]

[ "Ba", "O" ]

[ 0, 0, 0, 2.410399913787842, 0, 0 ]

[ 1, 2, 2 ]

null

8

MCC1974

D

254.613136

kJ/mol

MOPAC_1382/PM7_reference

Barium sulfide

1,382

0

1

S=[Ba]

3.1.0

S=[Ba]

2024.03.5

S=[Ba]

20240905

[ "GEO-OK", "PM7" ]

Barium sulfide H=9.0 HR=JANAF86

[ 1, 2 ]

[ 56, 16 ]

[ "Ba", "S" ]

[ 0, 0, 0, 2.706399917602539, 0, 0 ]

[ 1, 2, 2 ]

37.656

null

JANAF86

kJ/mol

null

28.133216

kJ/mol

MOPAC_1383/PM7_reference

Barium, atom

1,383

0

1

[Ba]

3.1.0

[BaH2]

2024.03.5

[Ba]

20240905

[ "MECI", "OPEN(2,4)", "PM7" ]

Barium, atom H=42.5 HR=CRC I=5.0 IR=LLNBS82 HWT=3

[ 1 ]

[ 56 ]

[ "Ba" ]

[ 0, 0, 0 ]

[]

177.82

null

CRC

kJ/mol

5

null

LLNBS82

eV

null

161.100736

kJ/mol

MOPAC_1384/PM7_reference

Barium, cation

1,384

1

2

[Ba+]

3.1.0

[BaH2]

2024.03.5

[Ba]

20240905

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

Barium, cation H=164.7 HR=WEPS1982

[ 1 ]

[ 56 ]

[ "Ba" ]

[ 0, 0, 0 ]

[]

689.1048

null

WEPS1982

kJ/mol

null

537.510112

kJ/mol

MOPAC_1385/PM7_reference

Barium, dication

1,385

2

1

[Ba+2]

3.1.0

[BaH2]

2024.03.5

[Ba]

20240905

[ "CHARGE=2", "PM7" ]

Barium, dication H=396.8 HR=WEPS1982

[ 1 ]

[ 56 ]

[ "Ba" ]

[ 0, 0, 0 ]

[]

1,660.2112

null

WEPS1982

kJ/mol

null

1,653.989592

kJ/mol

MOPAC_1386/PM7_reference

Be(II)(Cp)Cl (JEFKIO)

1,386

0

1

Cl[Be]C1[CH]C=C[CH]1

3.1.0

Cl[Be]C1[CH-]C=C[CH-]1

2024.03.5

[Be](C1[CH]C=C[CH]1)Cl

20240905

[ "PM7" ]

Be(II)(Cp)Cl (JEFKIO) H=-29.9 HR=PW91D

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

[ 17, 4, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8295999765396118, 0, 0, 3.3022000789642334, 0, 1.2152999639511108, 3.2943999767303467, 1.1650999784469604, 0.37770000100135803, 3.291800022125244, 0.7287999987602234, -0.9891999959945679, 3.2964999675750732, -0.7059999704360962, -0.9969000220298767, 3.302299976348877, -1.1567000150680542, 0.3659999966621399, 3.3547000885009766, -0.005499999970197678, 2.287100076675415, 3.3382999897003174, 2.1835999488830566, 0.7139999866485596, 3.332200050354004, 1.3638999462127686, -1.853700041770935, 3.3422999382019043, -1.3315000534057617, -1.867799997329712, 3.3545000553131104, -2.1779000759124756, 0.6919999718666077 ]

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

-125.1016

null

PW91D

kJ/mol

null

-130.888072

kJ/mol

MOPAC_1387/PM7_reference

Be(II)2Cl6(2-) (EQUNUZ)

1,387

-2

1

Cl[Be]Cl.Cl[Be-2]Cl.[Cl].[Cl]

3.1.0

Cl[Be]Cl.Cl[Be]Cl.[Cl-].[Cl-]

2024.03.5

[Be](Cl)Cl.[Be](Cl)Cl.[Cl].[Cl]

20240905

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

Be(II)2Cl6(2-) (EQUNUZ) H=-357.2 HR=PW91D

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

[ 4, 4, 17, 17, 17, 17, 17, 17 ]

[ "Be", "Be", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.75, 0, 0, -1.0551999807357788, 0, -1.6123000383377075, 1.36899995803833, 1.4917000532150269, 0.01640000008046627, 1.382099986076355, -1.4910000562667847, -0.01730000041425228, 3.7997000217437744, 0.007499999832361937, 1.6165000200271606, 3.8043999671936035, 0.030400000512599945, -1.6124999523162842, -1.049299955368042, -0.021900000050663948, 1.6165000200271606 ]

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

-1,494.5248

null

PW91D

kJ/mol

null

-1,447.12008

kJ/mol

MOPAC_1388/PM7_reference

Be(II)Cl2 (ETBECL)

1,388

0

1

CCOCC.[Be]Cl.[Cl]

3.1.0

CCOCC.[BeH2-]Cl.[Cl-]

2024.03.5

[Be]Cl.CCOCC.[Cl]

20240905

[ "PULAY", "PM7" ]

Be(II)Cl2 (ETBECL) H=-176.5 HR=PW91D

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

[ 17, 4, 17, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8624000549316406, 0, 0, 3.063699960708618, 0, 1.4119999408721924, 2.6851999759674072, 0.3330000042915344, -1.4169000387191772, 1.7537000179290771, 0.9309999942779541, -2.356300115585327, 3.155900001525879, -0.9973000288009644, -1.7483999729156494, 2.5504000186920166, 1.420799970626831, -3.5460000038146973, 2.2018001079559326, -2.0529000759124756, -1.2359000444412231, 0.9557999968528748, 0.21709999442100525, -2.6266000270843506, 1.333299994468689, 1.7711000442504883, -1.7569999694824219, 4.142300128936768, -1.0023000240325928, -1.2274999618530273, 3.3189001083374023, -1.0505000352859497, -2.8382999897003174, 2.8327999114990234, 0.6169000267982483, -4.235000133514404, 1.9739999771118164, 2.155400037765503, -4.128300189971924, 3.4772000312805176, 1.924399971961975, -3.2286999225616455, 2.5459001064300537, -3.0617001056671143, -1.521399974822998, 1.1842999458312988, -1.9556000232696533, -1.6497999429702759, 2.128499984741211, -2.1084001064300537, -0.12790000438690186 ]

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

-738.476

null

PW91D

kJ/mol

null

-705.08768

kJ/mol

MOPAC_1389/PM7_reference

Be(II)Cl2N2 (MECYBC)

1,389

0

1

C[C][N][Be][N][C]C.[Cl].[Cl]

3.1.0

C[C-2][N-][Be][N-][C-2]C.[Cl-].[Cl-]

2024.03.5

[Be]([N][C]C)[N][C]C.[Cl].[Cl]

20240905

[ "PM7" ]

Be(II)Cl2N2 (MECYBC) H=-69.8 HR=PW91D

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

[ 4, 17, 17, 7, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 6 ]

[ "Be", "Cl", "Cl", "N", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 1.8997999429702759, 0, 0, -1.0892000198364258, 0, -1.5566999912261963, -0.44600000977516174, 1.451799988746643, 0.8629999756813049, -0.868399977684021, 3.8708999156951904, 1.6639000177383423, -0.44600000977516174, -1.4609999656677246, 0.847599983215332, -0.6255000233650208, -2.5497000217437744, 1.1754000186920166, -0.8561000227928162, -3.898099899291992, 1.5985000133514404, -1.549299955368042, 4.421999931335449, 0.9800000190734863, 0.07209999859333038, 4.460700035095215, 1.7182999849319458, -1.3278000354766846, 3.9047999382019043, 2.671799898147583, -1.5356999635696411, -4.438499927520752, 0.9049000144004822, -1.3131999969482422, -3.9546000957489014, 2.6064000129699707, 0.08720000088214874, -4.4847002029418945, 1.6390999555587769, -0.6309000253677368, 2.532599925994873, 1.2137000560760498 ]

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

-292.0432

null

PW91D

kJ/mol

null

-298.076528

kJ/mol

MOPAC_1390/PM7_reference

Be(II)Cl2N2 (VALHAS)

1,390

0

1

CC[NH]([Be][NH](CC)CC)CC.[Cl].[Cl]

3.1.0

CC[NH+]([Be][NH+](CC)CC)CC.[Cl-].[Cl-]

2024.03.5

[Be]([NH](CC)CC)[NH](CC)CC.[Cl].[Cl]

20240905

[ "PM7" ]

Be(II)Cl2N2 (VALHAS) H=-174.3 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 ]

[ 4, 17, 17, 7, 7, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1 ]

[ "Be", "Cl", "Cl", "N", "N", "H", "C", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9349000453948975, 0, 0, -1.0786000490188599, 0, -1.6067999601364136, -0.40709999203681946, 1.5139000415802002, 0.8108000159263611, -0.4462999999523163, -1.5161999464035034, 0.7818999886512756, -1.4710999727249146, -1.6158000230789185, 0.7544000148773193, -0.05860000103712082, 2.5924999713897705, -0.1753000020980835, 0.8116000294685364, 2.2304000854492188, -0.786300003528595, -0.89410001039505, 2.7263998985290527, -0.8991000056266785, 0.3034999966621399, 3.910599946975708, 0.5026999711990356, 0.6122999787330627, 4.653500080108643, -0.2467000037431717, 1.1475000381469727, 3.795799970626831, 1.194599986076355, -0.5356000065803528, 4.343200206756592, 1.0556999444961548, -1.8558000326156616, 1.5013999938964844, 1.1778000593185425, -2.147599935531616, 0.4514999985694885, 1.4061000347137451, -2.4660000801086426, 1.794100046157837, 0.289000004529953, -2.1735000610351562, 2.396199941635132, 2.3733999729156494, -1.6085000038146973, 2.111799955368042, 3.2681000232696533, -1.9599000215530396, 3.4519999027252197, 2.1658999919891357, -3.2386999130249023, 2.334399938583374, 2.633500099182129, 0.1859000027179718, -2.592900037765503, -0.053599998354911804, 0.23319999873638153, -2.222899913787842, -1.1131000518798828, 1.2453999519348145, -2.737799882888794, 0.25679999589920044, -0.5917999744415283, -3.9045000076293945, -0.003100000089034438, -0.6141999959945679, -4.342100143432617, 0.9994000196456909, -1.6270999908447266, -3.7781999111175537, -0.3449999988079071, -0.13189999759197235, -4.64769983291626, -0.6699000000953674, 0.04699999839067459, -1.5041999816894531, 2.1928999423980713, 0.00570000009611249, -0.45649999380111694, 2.5671000480651855, 1.128499984741211, -1.7835999727249146, 2.20989990234375, -0.7634000182151794, -2.4142000675201416, 3.112600088119507, -1.82669997215271, -2.1500000953674316, 3.128200054168701, -0.4009999930858612, -2.344599962234497, 4.14709997177124, -0.6859999895095825, -3.4688000679016113, 2.8208000659942627, 0.18279999494552612, 1.6123000383377075, 1.6492999792099 ]

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

-729.2712

null

PW91D

kJ/mol

null

-741.124472

kJ/mol

MOPAC_1391/PM7_reference

Be(II)Cl2O2 (ETBECL01)

1,391

0

1

CCOCC.CCOCC.[Cl].[Cl].[Be]

3.1.0

CCOCC.CCOCC.[BeH4-2].[Cl-].[Cl-]

2024.03.5

[Be].CCOCC.CCOCC.[Cl].[Cl]

20240905

[ "PM7" ]

Be(II)Cl2O2 (ETBECL01) H=-253.1 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 ]

[ 4, 17, 17, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 1.9053000211715698, 0, 0, -0.9789999723434448, 0, -1.6354999542236328, -0.6251000165939331, -1.2731000185012817, 0.980400025844574, 0.20419999957084656, -1.3467999696731567, 2.161600112915039, -0.588699996471405, -2.052299976348877, 3.247499942779541, 0.4708000123500824, -3.8094000816345215, -1.0307999849319458, 1.4460999965667725, -2.816499948501587, 0.062300000339746475, 0.7265999913215637, -2.103800058364868, -1.3824000358581543, -0.9833999872207642, -3.294800043106079, 0.9355999827384949, -1.5841000080108643, -2.281599998474121, -0.43650001287460327, 1.1633000373840332, -1.8453999757766724, 1.930299997329712, 0.390500009059906, -0.2800999879837036, 2.4123001098632812, -0.1371999979019165, -1.879699945449829, 4.233699798583984, -0.6327000260353088, -3.1375999450683594, 3.098599910736084, -1.622499942779541, -1.6836999654769897, 3.2908999919891357, -0.5285000205039978, 1.267699956893921, 1.042099952697754, 0.1736000031232834, 2.4937000274658203, 0.734499990940094, -1.9673999547958374, 1.344099998474121, 0.9259999990463257, 0.20839999616146088, 2.8180999755859375, -0.7396000027656555, -0.305400013923645, 3.2883999347686768, 1.333899974822998, 1.1806999444961548, 2.2744998931884766, 1.1532000303268433, -2.500499963760376, 2.0460000038146973, 2.1619999408721924, -2.2525999546051025, 1.8451000452041626, -0.017100000753998756, -2.277899980545044, 0.2773999869823456, 0.88919997215271, 0.6665999889373779, 3.8004000186920166, -0.9162999987602234, -0.7888000011444092, 2.833400011062622, -1.1993999481201172, 0.8100000023841858, 2.0945000648498535, -1.3209999799728394, -3.582200050354004, 1.8854999542236328, 2.2639999389648438, -2.336699962615967, 3.129699945449829, 2.1340999603271484, -2.024399995803833, 1.6648000478744507, 3.0754001140594482, 0.541100025177002, -2.819499969482422, -0.5600000023841858, -0.7114999890327454, -2.4993999004364014, 0.21860000491142273 ]

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

-1,058.9704

null

PW91D

kJ/mol

null

-1,089.404816

kJ/mol

MOPAC_1392/PM7_reference

Be(II)Cl3N(-) (FASQUM)

1,392

-1

1

Cl[Be-][NH](C)C.[Cl].[Cl]

3.1.0

C[NH+](C)[Be]Cl.[Cl-].[Cl-]

2024.03.5

[Be]([NH](C)C)Cl.[Cl].[Cl]

20240905

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

Be(II)Cl3N(-) (FASQUM) H=-223.1 HR=PW91D

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

[ 4, 17, 17, 17, 7, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "Be", "Cl", "Cl", "Cl", "N", "H", "C", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.9549000263214111, 0, 0, -0.7534000277519226, 0, -1.8029999732971191, -0.83160001039505, 1.2482000589370728, 1.2436000108718872, -0.3903000056743622, -1.6398999691009521, 0.5942999720573425, 0.05849999934434891, -2.2929999828338623, -0.061000000685453415, -1.8645999431610107, -1.8128999471664429, 0.5896000266075134, -2.1828999519348145, -2.7918999195098877, 0.9660000205039978, -2.2476000785827637, -1.6789000034332275, -0.44190001487731934, -2.337100028991699, -1.0183000564575195, 1.2000999450683594, 0.164900004863739, -1.7997000217437744, 1.9617999792099, -0.22859999537467957, -1.0017999410629272, 2.622299909591675, 1.2639000415802002, -1.6597000360488892, 1.930400013923645, -0.061900001019239426, -2.776099920272827, 2.4052000045776367 ]

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

-933.4504

null

PW91D

kJ/mol

null

-916.793896

kJ/mol

MOPAC_1393/PM7_reference

Be(II)F4(2-) (KIPPEE)

1,393

-2

1

F[Be-2]F.[F].[F]

3.1.0

F[Be]F.[F-].[F-]

2024.03.5

[Be](F)F.[F].[F]

20240905

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

Be(II)F4(2-) (KIPPEE) H=-311.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 4, 9, 9, 9, 9 ]

[ "Be", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.4771000146865845, 0, 0, -0.4936000108718872, 0, -1.392199993133545, -0.5019000172615051, 1.2022000551223755, 0.6958000063896179, -0.4821000099182129, -1.2106000185012817, 0.6955000162124634 ]

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

-1,303.316

null

PW91D

kJ/mol

null

-1,426.003432

kJ/mol

MOPAC_1394/PM7_reference

Be(II)O2Br2 (QQQDPY01)

1,394

0

1

CCOCC.CCOCC.[Br].[Br].[Be]

3.1.0

Br.Br.CCOCC.CCOCC.[BeH4-2]

2024.03.5

[Be].CCOCC.CCOCC.[Br].[Br]

20240905

[ "PM7" ]

Be(II)O2Br2 (QQQDPY01) H=-224.4 HR=PW91D

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

[ 4, 35, 35, 8, 8, 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 ]

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

[ 0, 0, 0, 2.0910000801086426, 0, 0, -0.9203000068664551, 0, -1.8831000328063965, -0.6617000102996826, 1.4427000284194946, 0.6546000242233276, -0.6812999844551086, -1.17739999294281, 1.0526000261306763, 0.5177000164985657, 1.0614999532699585, 2.7997000217437744, -0.7551000118255615, 1.464900016784668, 2.0920000076293945, 0.024800000712275505, 2.599900007247925, 0.1031000018119812, -1.0219999551773071, 3.684999942779541, -0.05959999933838844, -2.746500015258789, -1.8295999765396118, 2.0813000202178955, -2.1036999225616455, -1.3040000200271606, 0.8101999759674072, 0.03280000016093254, -2.4349000453948975, 0.9872000217437744, 0.15320000052452087, -2.9974000453948975, -0.40779998898506165, 0.4424999952316284, 1.2412999868392944, 3.8808999061584473, 1.3944000005722046, 1.6256999969482422, 2.447999954223633, 0.7498999834060669, -0.006000000052154064, 2.673099994659424, -1.5866999626159668, 0.7563999891281128, 2.2767999172210693, -1.087399959564209, 2.482300043106079, 2.3740999698638916, 0.41769999265670776, 2.2604000568389893, -0.8792999982833862, 0.8672000169754028, 2.8866000175476074, 0.7533000111579895, -0.6395000219345093, 4.5040998458862305, -0.684499979019165, -1.3423000574111938, 4.116799831390381, 0.8934999704360962, -1.9186999797821045, 3.289599895477295, -0.5633999705314636, -3.8338000774383545, -1.6700999736785889, 2.062700033187866, -2.35479998588562, -1.3260999917984009, 2.9748001098632812, -2.583899974822998, -2.9056999683380127, 2.219399929046631, -2.289299964904785, -1.952299952507019, -0.06549999862909317, -2.4275999069213867, -0.2678999900817871, 0.5767999887466431, -0.4921000003814697, -3.1229000091552734, 1.6756999492645264, 1.011199951171875, -2.159600019454956, 1.4348000288009644, 0.6420999765396118, -3.9821999073028564, -0.39079999923706055, 0.7692999839782715, -2.370500087738037, -1.075600028038025, -0.8162000179290771, -3.1254000663757324, -0.9064000248908997 ]

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

-938.8896

null

PW91D

kJ/mol

null

-898.706464

kJ/mol

MOPAC_1395/PM7_reference

Be(II)O4 (ACACBE02)

1,395

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Be(II)O4 (ACACBE02) H=-275.2 HR=PW91D

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

[ 4, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.6259000301361084, 0, 0, -0.7182000279426575, 0, -1.4603999853134155, -0.4657000005245209, 1.3789000511169434, 0.7260000109672546, -0.4562999904155731, -1.3835999965667725, 0.7240999937057495, 3.6596999168395996, 0.01730000041425228, -1.1181999444961548, 2.160900115966797, 0.007899999618530273, -1.1461999416351318, 1.4688999652862549, 0.008899999782443047, -2.360100030899048, 0.07419999688863754, 0.0034000000450760126, -2.446199893951416, -0.6111999750137329, 0.0017000000225380063, -3.7792999744415283, -1.6323000192642212, 2.5083999633789062, 2.384500026702881, -1.188599944114685, 1.2237000465393066, 1.752500057220459, -1.565600037574768, -0.007300000172108412, 2.295099973678589, -1.1748000383377075, -1.2352999448776245, 1.7545000314712524, -1.5993000268936157, -2.5236001014709473, 2.392400026321411, 4.05679988861084, 0.9230999946594238, -1.597599983215332, 4.072199821472168, -0.8521000146865845, -1.6482000350952148, 4.04449987411499, -0.008100000210106373, -0.08590000122785568, 2.041800022125244, 0.014299999922513962, -3.2792000770568848, -0.32710000872612, -0.8812000155448914, -4.36870002746582, -1.7075999975204468, -0.009100000374019146, -3.6703999042510986, -0.3441999852657318, 0.8944000005722046, -4.361800193786621, -2.7284998893737793, 2.580899953842163, 2.4052999019622803, -1.270400047302246, 2.5857999324798584, 3.4191999435424805, -1.251099944114685, 3.3828001022338867, 1.8327000141143799, -2.1891000270843506, -0.010099999606609344, 3.1805999279022217, -2.694000005722046, -2.620500087738037, 2.3942999839782715, -1.2553000450134277, -2.5820999145507812, 3.434299945831299, -1.1895999908447266, -3.394700050354004, 1.8564000129699707 ]

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

-1,151.4368

null

PW91D

kJ/mol

null

-1,245.091456

kJ/mol

MOPAC_1396/PM7_reference

Be(II)O4(2-) (MALBEK)

1,396

-2

1

O=C(CC(=O)[O])O[Be-2]OC(=O)CC(=O)[O]

3.1.0

O=C([O-])CC(=O)O[Be]OC(=O)CC(=O)[O-]

2024.03.5

[Be](OC(=O)CC(=O)[O])OC(=O)CC(=O)[O]

20240905

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

Be(II)O4(2-) (MALBEK) H=-491.0 HR=PW91D

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

[ 4, 8, 8, 8, 6, 6, 6, 8, 8, 8, 6, 6, 6, 8, 8, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.634600043296814, 0, 0, -0.5467000007629395, 0, -1.555799961090088, -0.17399999499320984, 1.0077999830245972, -3.4804999828338623, 0.07609999924898148, 0.8507999777793884, -2.289099931716919, 1.1399999856948853, 1.7131999731063843, -1.6230000257492065, 2.117300033569336, 0.8741999864578247, -0.8047999739646912, 3.323699951171875, 1.0683000087738037, -0.9307000041007996, -0.5623000264167786, 1.3756999969482422, 0.7132999897003174, -2.4398000240325928, 2.24429988861084, 1.4736000299453735, -1.822100043296814, 1.3184000253677368, 0.9559000134468079, -2.5625998973846436, 0.05139999836683273, 0.5497999787330627, -1.8396999835968018, -1.2024999856948853, 1.0335999727249146, -0.5820000171661377, -1.3001999855041504, 0.8025000095367432, -2.480799913406372, -2.0782999992370605, 1.6089999675750732, 0.6378999948501587, 2.433300018310547, -0.9394000172615051, 1.6833000183105469, 2.3006999492645264, -2.3777999877929688, -2.6250998973846436, 0.014399999752640724, -0.5604000091552734, -3.592099905014038, 0.06949999928474426, 0.9370999932289124 ]

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

-2,054.344

null

PW91D

kJ/mol

null

-2,155.291368

kJ/mol

MOPAC_1397/PM7_reference

Be(II)O4(2-) (YAMBOD)

1,397

-2

1

[O]c1ccccc1O[Be-2]Oc1ccccc1[O]

3.1.0

[O-]c1ccccc1O[Be]Oc1ccccc1[O-]

2024.03.5

[Be](OC1=C(C=CC=C1)[O])OC2=C(C=CC=C2)[O]

20240905

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

Be(II)O4(2-) (YAMBOD) H=-211.1 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 ]

[ 4, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Be", "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, 1.655400037765503, 0, 0, -0.36570000648498535, 0, -1.61489999294281, -0.6485999822616577, 1.2954000234603882, 0.8011000156402588, -0.6448000073432922, -1.2914999723434448, 0.8109999895095825, 1.9507999420166016, -0.00009999999747378752, -1.2626999616622925, 0.800599992275238, -0.00019999999494757503, -2.1816999912261963, 1.0132999420166016, -0.0005000000237487257, -3.548099994659424, 2.344399929046631, -0.0003000000142492354, -4.035900115966797, 3.418600082397461, -0.0003000000142492354, -3.1775999069213867, 3.2365000247955322, -0.00009999999747378752, -1.7717000246047974, -1.3858000040054321, 0.7404999732971191, 1.7120000123977661, -1.3835999965667725, -0.7317000031471252, 1.717900037765503, -2.1380999088287354, -1.4157999753952026, 2.6531999111175537, -2.902400016784668, -0.6777999997138977, 3.591900110244751, -2.9047999382019043, 0.6970999836921692, 3.5861001014709473, -2.1428000926971436, 1.429900050163269, 2.6414999961853027, 0.18250000476837158, -0.0005000000237487257, -4.229800224304199, 2.4971001148223877, -0.00039999998989515007, -5.105800151824951, 4.428299903869629, -0.0005000000237487257, -3.5625998973846436, 4.084799766540527, -0.00019999999494757503, -1.111899971961975, -2.14520001411438, -2.490299940109253, 2.6686999797821045, -3.4874000549316406, -1.2243000268936157, 4.317699909210205, -3.4918999671936035, 1.2476999759674072, 4.307300090789795, -2.1538000106811523, 2.504499912261963, 2.6477999687194824 ]

[ 1, 2, 1, 1, 4, 1, 2, 6, 1, 3, 7, 1, 4, 12, 1, 5, 13, 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, 13, 2, 12, 17, 1, 13, 14, 1, 14, 22, 1, 14, 15, 2, 15, 16, 1, 15, 23, 1, 16, 17, 2, 16, 24, 1, 17, 25, 1 ]

-883.2424

null

PW91D

kJ/mol

null

-993.766944

kJ/mol

MOPAC_1398/PM7_reference

Be(OF)2

1,398

0

1

F[Be]O[Be]F

3.1.0

F[Be]O[Be]F

2024.03.5

[Be](O[Be]F)F

20240905

[ "PM7" ]

Be(OF)2 H=-287.9 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 4, 8, 4, 9, 9 ]

[ "Be", "O", "Be", "F", "F" ]

[ 0, 0, 0, 1.444000005722046, 0, 0, 2.888000011444092, 0, 0.014700000174343586, 4.24459981918335, 0, 0.028200000524520874, -1.3566999435424805, 0, -0.0005000000237487257 ]

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

-1,204.5736

null

JANAF86

kJ/mol

null

-1,146.85532

kJ/mol

MOPAC_1399/PM7_reference

Be3O3

1,399

0

1

O1[Be]O[Be]O[Be]1

3.1.0

[Be]1O[Be]O[Be]O1

2024.03.5

[Be]1O[Be]O[Be]O1

20240905

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

Be3O3 H=-251.9 HR=JANAF86

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

[ 8, 4, 8, 4, 8, 4 ]

[ "O", "Be", "O", "Be", "O", "Be" ]

[ 0, 0, 0, 1.4859000444412231, 0, 0, 2.5608999729156494, 1.0435999631881714, 0, 1.7615000009536743, 2.2597999572753906, -0.30959999561309814, 0.34700000286102295, 2.7170000076293945, -0.36899998784065247, -0.37290000915527344, 1.4045000076293945, -0.30730000138282776 ]

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

-1,053.9496

null

JANAF86

kJ/mol

null

-1,032.878976

kJ/mol

MOPAC_1400/PM7_reference

Benzal diacetate

1,400

0

1

CC(=O)OC(c1ccccc1)OC(=O)C

3.1.0

CC(=O)OC(OC(C)=O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

Benzal diacetate H=-167.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.3946000337600708, 0, 0, 2.0929999351501465, 0, 1.2055000066757202, 1.386299967765808, 0.0032999999821186066, 2.4072999954223633, -0.00800000037997961, 0.004399999976158142, 2.4130001068115234, -0.7017999887466431, 0.0017000000225380063, 1.2044999599456787, 2.1340999603271484, 0.02710000053048134, 3.70770001411438, 1.7539000511169434, 1.2127000093460083, 4.399700164794922, 2.697000026702881, 2.18179988861084, 4.586900234222412, 2.1459999084472656, 3.2327001094818115, 5.483699798583984, 1.5856000185012817, -1.0382000207901, 4.472099781036377, 2.0427000522613525, -1.2144999504089355, 5.745299816131592, 1.2741999626159668, -2.3180999755859375, 6.38539981842041, 3.771699905395508, 2.1391000747680664, 4.052000045776367, 2.9340999126434326, -0.558899998664856, 6.210999965667725, -0.5422999858856201, -0.00009999999747378752, -0.9437999725341797, 1.9387999773025513, 0.0010000000474974513, -0.942300021648407, 3.1828999519348145, 0.004600000102072954, 1.204800009727478, -0.5440000295639038, 0.008100000210106373, 3.3624000549316406, -1.7893999814987183, 0.0027000000700354576, 1.2026000022888184, 3.2400999069213867, -0.07639999687671661, 3.652400016784668, 2.4809000492095947, 3.0576999187469482, 6.521100044250488, 2.4993999004364014, 4.231400012969971, 5.183599948883057, 1.044700026512146, 3.242500066757202, 5.495200157165527, 1.836400032043457, -2.751499891281128, 7.227099895477295, 0.3140999972820282, -1.9462000131607056, 6.77839994430542, 1.0377000570297241, -3.1257998943328857, 5.674099922180176 ]

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

-699.9832

null

NIST

kJ/mol

null

-672.398088

kJ/mol