molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3301/PM7_reference

Niobium(V) tetraiodide, cation

3,301

1

I[Nb]([I+])(I)I

3.1.0

I[Nb](I)(I)I

2024.03.5

[Nb](I)(I)(I)I

20240905

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

Niobium(V) tetraiodide, cation I=11.096 IR=PW91D H=146.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 41, 53, 53, 53 ]

[ "I", "Nb", "I", "I", "I" ]

[ 0, 0, 0, 2.6071999073028564, 0, 0, 3.4774999618530273, 0, 2.4577999114990234, 3.4748001098632812, 2.130500078201294, -1.2269999980926514, 3.4767000675201416, -2.126199960708618, -1.2333999872207642 ]

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

612.1192

null

PW91D

kJ/mol

11.096

null

PW91D

eV

null

466.147808

kJ/mol

MOPAC_3302/PM7_reference

Niobium(V) tri-ethoxide oxide

3,302

0

1

CCO[Nb](OCC)(OCC)[O]

3.1.0

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

2024.03.5

CCO[Nb]([O])(OCC)OCC

20240905

[ "PM7" ]

Niobium(V) tri-ethoxide oxide I=6.432 IR=PW91D D=0.197 DR=PW91D H=-267.3 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 ]

[ 8, 41, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.746399998664856, 0, 0, 2.253999948501587, 0, 1.8276000022888184, 2.253000020980835, -1.582800030708313, -0.9146999716758728, 2.252700090408325, 1.5835000276565552, -0.9129999876022339, 1.6776000261306763, 2.7737998962402344, -1.357100009918213, 0.8497999906539917, 3.456199884414673, -0.26930001378059387, 1.6765999794006348, -2.5548999309539795, -1.732100009918213, 0.8705000281333923, -1.9424999952316284, -2.8763999938964844, 1.6778000593185425, -0.20880000293254852, 3.0804998874664307, 0.8463000059127808, -1.4896999597549438, 3.1275999546051025, 2.558799982070923, 3.38919997215271, -1.642899990081787, 1.0706000328063965, 2.5485999584198, -2.256200075149536, 0.5906999707221985, 4.4816999435424805, -0.5523999929428101, 1.4083000421524048, 3.4999001026153564, 0.675000011920929, -0.08320000022649765, 2.9147000312805176, -0.06840000301599503, 2.556299924850464, -3.1196000576019287, -2.111799955368042, 1.0536999702453613, -3.214900016784668, -1.09660005569458, 0.6152999997138977, -2.6953999996185303, -3.6294000148773193, 1.44350004196167, -1.149999976158142, -3.3756000995635986, -0.06360000371932983, -1.4907000064849854, -2.519700050354004, 2.5587000846862793, -0.2712000012397766, 3.7565999031066895, 1.0733000040054321, 0.6841999888420105, 3.334399938583374, 0.5856999754905701, -1.7559000253677368, 4.157299995422363, 1.4026999473571777, -2.3310999870300293, 2.694200038909912, -0.0860000029206276, -1.3904999494552612, 2.557499885559082 ]

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

-1,118.3832

null

PW91D

kJ/mol

6.432

null

PW91D

eV

null

0.197

PW91D

D

-1,076.279608

kJ/mol

MOPAC_3303/PM7_reference

Niobium, atom

3,303

0

4

[Nb]

3.1.0

[Nb]

2024.03.5

[Nb]

20240905

[ "OPEN(5,6)", "MECI", "MS=1.5", "FIELD=(0.01,0,0)", "PM7" ]

Niobium, atom H=172.4 HR=CRC

[ 1 ]

[ 41 ]

[ "Nb" ]

[ 0, 0, 0 ]

[]

721.3216

null

CRC

kJ/mol

null

721.3216

kJ/mol

MOPAC_3304/PM7_reference

Niobium, cation

3,304

1

5

[Nb+]

3.1.0

[Nb]

2024.03.5

[Nb]

20240905

[ "OPEN(4,6)", "MECI", "MS=2", "CHARGE=1", "PM7" ]

Niobium, cation H=326.5 HR=NIST

[ 1 ]

[ 41 ]

[ "Nb" ]

[ 0, 0, 0 ]

[]

1,366.076

null

NIST

kJ/mol

null

1,549.100896

kJ/mol

MOPAC_3305/PM7_reference

Nitrate anion

3,305

-1

1

[O][N-](=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)[O]

20240905

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

Nitrate anion H=-74.7 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 7, 8, 8, 8 ]

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

[ 0, 0, 0, 1.2454999685287476, 0, 0, -0.6230000257492065, 0, -1.0784000158309937, -0.6225000023841858, 0, 1.0786999464035034 ]

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

-312.5448

null

WEPS1982

kJ/mol

null

-341.1006

kJ/mol

MOPAC_3306/PM7_reference

Nitrate radical

3,306

0

2

[O]N(=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)[O]

20240905

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

Nitrate radical HR=JANAF86 H=17.0

[ 1, 2, 3, 4 ]

[ 7, 8, 8, 8 ]

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

[ 0, 0, 0, 1.1994999647140503, 0, 0, -0.7968000173568726, 0, -0.9915000200271606, -0.7968000173568726, -0.00009999999747378752, 0.9915000200271606 ]

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

71.128

null

JANAF86

kJ/mol

null

115.064184

kJ/mol

MOPAC_3307/PM7_reference

Nitric acid

3,307

0

1

ON(=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)O

20240905

[ "GEO-OK", "PM7" ]

Nitric acid DR=NLM1967 HR=JANAF86 D=2.17 H=-32.1

[ 1, 2, 3, 4, 5 ]

[ 8, 7, 8, 1, 8 ]

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

[ 0, 0, 0, 1.4035999774932861, 0, 0, 1.8720999956130981, 0, 1.101199984550476, -0.32739999890327454, 0, -0.9478999972343445, 1.919800043106079, 0, -1.0907000303268433 ]

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

-134.3064

null

JANAF86

kJ/mol

null

2.17

NLM1967

D

-143.410784

kJ/mol

MOPAC_3308/PM7_reference

Nitric oxide, cation

3,308

1

O=[N+]

3.1.0

[N-]=O

2024.03.5

[N]=O

20240905

[ "CHARGE=1", "PM7" ]

Nitric oxide, cation H=237 HR=JANAF86

[ 1, 2 ]

[ 7, 8 ]

[ "N", "O" ]

[ 0, 0, 0, 1.0891000032424927, 0, 0 ]

[ 1, 2, 2 ]

991.608

null

JANAF86

kJ/mol

null

1,027.385384

kJ/mol

MOPAC_3309/PM7_reference

Nitric oxide

3,309

0

2

[N]=O

3.1.0

[N-]=O

2024.03.5

[N]=O

20240905

[ "PM7" ]

Nitric oxide HR=JANAF86 H=21.58

[ 1, 2 ]

[ 7, 8 ]

[ "N", "O" ]

[ 0, 0, 0, 1.1347999572753906, 0, 0 ]

[ 1, 2, 2 ]

90.29072

null

JANAF86

kJ/mol

null

93.315752

kJ/mol

MOPAC_3310/PM7_reference

Nitrobenzene

3,310

0

1

O=N(=O)c1ccccc1

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Nitrobenzene H=15.4 I=9.9 IR=LLNBS82 HR=SWS1969 S=83.36 CP=28.78

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

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

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

[ 0, 0, 0, 2.7690000534057617, 0, 0, 0.6935999989509583, 0, -1.2105000019073486, 0.6935999989509583, -0.0003000000142492354, 1.2107000350952148, 2.0855000019073486, 0.00009999999747378752, -1.2188999652862549, 2.0852999687194824, 0, 1.218999981880188, 4.2241997718811035, 0.0003000000142492354, 0.0010000000474974513, 4.80210018157959, 0.0012000000569969416, -1.0743000507354736, 4.80019998550415, -0.0003000000142492354, 1.0772000551223755, -1.090499997138977, 0.00039999998989515007, 0.0005000000237487257, 0.1454000025987625, -0.00009999999747378752, -2.152400016784668, 0.14560000598430634, -0.00039999998989515007, 2.152600049972534, 2.640199899673462, 0.00019999999494757503, -2.1626999378204346, 2.639699935913086, -0.0003000000142492354, 2.1630001068115234 ]

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

64.4336

null

SWS1969

kJ/mol

9.9

null

LLNBS82

eV

348.77824

J/mol/K

120.41552

J/mol/K

null

76.060936

kJ/mol

MOPAC_3311/PM7_reference

Nitroethane

3,311

0

1

CCN(=O)=O

3.1.0

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

2024.03.5

CCN(=O)=O

20240905

[ "PM7" ]

Nitroethane H=-23.5 HR=C&P1970 S=76.60 CP=18.88

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

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

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

[ 0, 0, 0, 1.5190999507904053, 0, 0, 1.931399941444397, 0, 1.0202000141143799, 1.9316999912261963, -0.8899000287055969, -0.49900001287460327, 1.9148999452590942, 0.883400022983551, -0.517300009727478, -0.40880000591278076, 0.8985999822616577, 0.5187000036239624, -0.40860000252723694, 0.023800000548362732, -1.0374000072479248, -0.5516999959945679, -1.2095999717712402, 0.6800000071525574, 0.21330000460147858, -2.036099910736084, 1.1361000537872314, -1.7669999599456787, -1.2954000234603882, 0.7368000149726868 ]

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

-98.324

null

C&P1970

kJ/mol

null

320.4944

J/mol/K

78.99392

J/mol/K

null

-94.734128

kJ/mol

MOPAC_3312/PM7_reference

Nitrogen dioxide, cation

3,312

1

[O][N][O+]

3.1.0

[O-][N-][O-]

2024.03.5

[N]([O])[O]

20240905

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

Nitrogen dioxide, cation NOGEO H=233.0 HR=FDRH1969

[ 1, 2, 3 ]

[ 8, 7, 8 ]

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

[ 0, 0, 0, 1.1345000267028809, 0, 0, 2.2690999507904053, 0, 0 ]

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

974.872

null

FDRH1969

kJ/mol

null

886.326008

kJ/mol

MOPAC_3313/PM7_reference

Nitrogen dioxide

3,313

0

2

[O]N=O

3.1.0

O=N[O-]

2024.03.5

N(=O)[O]

20240905

[ "PM7" ]

Nitrogen dioxide H=7.91 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 7, 8 ]

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

[ 0, 0, 0, 1.1756000518798828, 0, 0, 2.076200008392334, 0, 0.7556999921798706 ]

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

33.09544

null

JANAF86

kJ/mol

null

-22.878112

kJ/mol

MOPAC_3314/PM7_reference

Nitrogen trifluoride

3,314

0

1

FN(F)F

3.1.0

FN(F)F

2024.03.5

N(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Nitrogen trifluoride I=13.73 IR=LLNBS82 D=.24 HR=JANAF86 H=-31.6 DR=MCC1963 S=62.33 CP=12.76

[ 1, 2, 3, 4 ]

[ 7, 9, 9, 9 ]

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

[ 0, 0, 0, -0.6207000017166138, -1.2157000303268433, 0, -0.6207000017166138, 0.6078000068664551, -1.0528000593185425, -0.6207000017166138, 0.6078000068664551, 1.0528000593185425 ]

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

-132.2144

null

JANAF86

kJ/mol

13.73

null

LLNBS82

eV

260.78872

J/mol/K

53.38784

J/mol/K

0.24

MCC1963

D

-117.850728

kJ/mol

MOPAC_3315/PM7_reference

Nitrogen, atom

3,315

0

2

[N]

3.1.0

[N-3]

2024.03.5

[N]

20240905

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

Nitrogen, atom H=113 HR=CRC

[ 1 ]

[ 7 ]

[ "N" ]

[ 0, 0, 0 ]

[]

472.792

null

CRC

kJ/mol

null

472.792

kJ/mol

MOPAC_3316/PM7_reference

Nitrogen, cation

3,316

1

[N+]

3.1.0

[N-3]

2024.03.5

[N]

20240905

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

Nitrogen, cation HR=NIST H=448.3

[ 1 ]

[ 7 ]

[ "N" ]

[ 0, 0, 0 ]

[]

1,875.6872

null

NIST

kJ/mol

null

1,832.587816

kJ/mol

MOPAC_3317/PM7_reference

Nitrogen

3,317

0

1

N#N

3.1.0

N#N

2024.03.5

N#N

20240905

[ "PM7" ]

Nitrogen HR=ELEMENT I=15.6 IR=LLNBS82 H=0.0 IWT=0.5 HWT=0.5

[ 1, 2 ]

[ 7, 7 ]

[ "N", "N" ]

[ 0, 0, 0, 1.1194000244140625, 0, 0 ]

[ 1, 2, 3 ]

0

null

ELEMENT

kJ/mol

15.6

null

LLNBS82

eV

null

138.03016

kJ/mol

MOPAC_3318/PM7_reference

Nitromesitylene

3,318

0

1

Cc1cc(C)cc(c1N(=O)=O)C

3.1.0

Cc1cc(C)c([N+2](=O)=O)c(C)c1

2024.03.5

CC1=CC(=C(C(=C1)C)N(=O)=O)C

20240905

[ "PM7" ]

Nitromesitylene H=-6.41 HR=NIST

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

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

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

[ 0, 0, 0, 1.3948999643325806, 0, 0, 2.09089994430542, 0, 1.211300015449524, 1.4074000120162964, 0.003000000026077032, 2.425800085067749, 0, -0.003599999938160181, 2.4114999771118164, -0.7128000259399414, -0.006300000008195639, 1.1993000507354736, 2.151700019836426, 0.00279999990016222, -1.2824000120162964, -2.198899984359741, -0.01119999960064888, 1.1577999591827393, 2.1828999519348145, 0.006899999920278788, 3.6942999362945557, -0.7257000207901001, -0.005499999970197678, 3.6665000915527344, -0.2786000072956085, 0.6388000249862671, 4.602799892425537, -1.7594000101089478, -0.6514999866485596, 3.7430999279022217, -0.5396000146865845, 0.0024999999441206455, -0.9451000094413757, 3.1791000366210938, -0.00019999999494757503, 1.2044999599456787, 2.7885000705718994, 0.8973000049591064, -1.3686000108718872, 2.8157999515533447, -0.8725000023841858, -1.3581000566482544, 1.5003999471664429, -0.012600000016391277, -2.1668999195098877, -2.601599931716919, 0.1517000049352646, 0.149399995803833, -2.600399971008301, -0.9783999919891357, 1.5154999494552612, -2.6410000324249268, 0.7587000131607056, 1.8111000061035156, 2.067500114440918, 0.9707000255584717, 4.225100040435791, 1.8380000591278076, -0.7678999900817871, 4.398900032043457, 3.2583999633789062, -0.15289999544620514, 3.54229998588562 ]

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

-26.81944

null

NIST

kJ/mol

null

-45.388032

kJ/mol

MOPAC_3319/PM7_reference

Nitromethane

3,319

0

1

CN(=O)=O

3.1.0

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

2024.03.5

CN(=O)=O

20240905

[ "PM7" ]

Nitromethane HR=C&P1970 H=-17.9 I=11.3 IR=LLNBS82 S=67.61 CP=13.26

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

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

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

[ 0, 0, 0, 1.4780999422073364, 0, 0, 2.043299913406372, 0, 1.0774999856948853, 2.0445001125335693, -0.003700000001117587, -1.0765000581741333, -0.3946000039577484, 0.22200000286102295, -1.007099986076355, -0.38690000772476196, 0.7490000128746033, 0.7132999897003174, -0.37689998745918274, -0.9901999831199646, 0.31380000710487366 ]

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

-74.8936

null

C&P1970

kJ/mol

11.3

null

LLNBS82

eV

282.88024

J/mol/K

55.47984

J/mol/K

null

-71.918776

kJ/mol

MOPAC_3320/PM7_reference

Nitrosyl bromide

3,320

0

1

[O][N]Br

3.1.0

[O-][N-]Br

2024.03.5

[N]([O])Br

20240905

[ "PM7" ]

Nitrosyl bromide H=19.63 HR=JANAF86 S=65.41 CP=10.87

[ 1, 2, 3 ]

[ 8, 7, 35 ]

[ "O", "N", "Br" ]

[ 0, 0, 0, 1.1411999464035034, 0, 0, 1.9740999937057495, 0, 1.938099980354309 ]

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

82.13192

null

JANAF86

kJ/mol

null

273.67544

J/mol/K

45.48008

J/mol/K

null

107.5288

kJ/mol

MOPAC_3321/PM7_reference

Nitrosyl chloride

3,321

0

1

[O][N]Cl

3.1.0

[O-][N-]Cl

2024.03.5

[N]([O])Cl

20240905

[ "PM7" ]

Nitrosyl chloride H=12.36 HR=JANAF86 I=10.9 IR=LLNBS82 D=1.86 DR=WHSMC03

[ 1, 2, 3 ]

[ 17, 7, 8 ]

[ "Cl", "N", "O" ]

[ 0, 0, 0, 1.7899999618530273, 0, 0, 2.2744998931884766, 0, 1.045799970626831 ]

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

51.71424

null

JANAF86

kJ/mol

10.9

null

LLNBS82

eV

null

1.86

WHSMC03

D

73.885256

kJ/mol

MOPAC_3322/PM7_reference

Nitrosyl fluoride

3,322

0

1

[O][N]F

3.1.0

[O-][N-]F

2024.03.5

[N]([O])F

20240905

[ "PM7" ]

Nitrosyl fluoride I=12.94 D=1.81 H=-15.7 HR=JANAF86 IR=FLMW1975 DR=MCC1963

[ 1, 2, 3 ]

[ 9, 7, 8 ]

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

[ 0, 0, 0, 1.399999976158142, 0, 0, 1.8186999559402466, 0, 1.0794999599456787 ]

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

-65.6888

null

JANAF86

kJ/mol

12.94

null

FLMW1975

eV

null

1.81

MCC1963

D

-32.76072

kJ/mol

MOPAC_3323/PM7_reference

Nitrosyl iodide

3,323

0

1

IN=O

3.1.0

O=NI

2024.03.5

N(=O)I

20240905

[ "UHF", "PM7" ]

Nitrosyl iodide HR=JANAF86 H=26.8

[ 1, 2, 3 ]

[ 53, 7, 8 ]

[ "I", "N", "O" ]

[ 0, 0, 0, 2.0882999897003174, 0, 0, 2.690200090408325, 0, 0.9986000061035156 ]

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

112.1312

null

JANAF86

kJ/mol

null

112.432448

kJ/mol

MOPAC_3324/PM7_reference

Nitrous acid, cis

3,324

0

1

ON=O

3.1.0

O=NO

2024.03.5

N(=O)O

20240905

[ "GEO-OK", "PM7" ]

Nitrous acid, cis DR=CBF1971 D=1.42

[ 1, 2, 3, 4 ]

[ 8, 7, 8, 1 ]

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

[ 0, 0, 0, 1.3391000032424927, 0, 0, 1.8940999507904053, 0, 1.038599967956543, -0.43320000171661377, 0, 0.9039999842643738 ]

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

null

1.42

CBF1971

D

-109.315368

kJ/mol

MOPAC_3325/PM7_reference

Nitrous acid, trans

3,325

0

1

[O][N]O

3.1.0

[O-][N-]O

2024.03.5

[N](O)[O]

20240905

[ "GEO-OK", "PM7" ]

Nitrous acid, trans DR=CBF1971 HR=JANAF86 D=1.86 H=-18.8

[ 1, 2, 3, 4 ]

[ 8, 7, 8, 1 ]

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

[ 0, 0, 0, 1.3832999467849731, 0, 0, 1.8323999643325806, 0, 1.0823999643325806, -0.27320000529289246, 0, -0.958899974822998 ]

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

-78.6592

null

JANAF86

kJ/mol

null

1.86

CBF1971

D

-98.796792

kJ/mol

MOPAC_3326/PM7_reference

Nitrous oxide

3,326

0

1

[N][N][O]

3.1.0

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

2024.03.5

[N][N][O]

20240905

[ "PM7" ]

Nitrous oxide DR=NLM1967 HR=JANAF86 D=0.17 H=19.6

[ 1, 2, 3 ]

[ 7, 7, 8 ]

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

[ 0, 0, 0, 1.1305999755859375, 0, 0, 2.3106000423431396, 0, 0 ]

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

82.0064

null

JANAF86

kJ/mol

null

0.17

NLM1967

D

116.955352

kJ/mol

MOPAC_3327/PM7_reference

Nitryl chloride

3,327

0

1

ClN(=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)Cl

20240905

[ "PM7" ]

Nitryl chloride H=2.9 HR=JANAF86 I=11.4 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 17, 7, 8, 8 ]

[ "Cl", "N", "O", "O" ]

[ 0, 0, 0, 1.8315999507904053, 0, 0, 2.295099973678589, 0, 1.0953999757766724, 2.2945001125335693, 0, -1.0957000255584717 ]

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

12.1336

null

JANAF86

kJ/mol

11.4

null

LLNBS82

eV

null

27.978408

kJ/mol

MOPAC_3328/PM7_reference

Nonadecane

3,328

0

1

CCCCCCCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCCCCCC

20240905

[ "PM7" ]

Nonadecane H=-104.00 HR=NIST

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

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

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

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.0764000415802, 0, 1.433500051498413, 3.610300064086914, -0.0010999999940395355, 1.4296000003814697, 4.156400203704834, -0.0017999999690800905, 2.863100051879883, 5.690400123596191, -0.004600000102072954, 2.8584001064300537, 6.237100124359131, -0.00570000009611249, 4.291600227355957, 7.770999908447266, -0.010400000028312206, 4.286399841308594, 8.31820011138916, -0.011800000444054604, 5.719399929046631, 9.852100372314453, -0.018200000748038292, 5.713699817657471, 10.399700164794922, -0.019999999552965164, 7.146599769592285, 11.933699607849121, -0.02810000069439411, 7.140500068664551, 12.481599807739258, -0.029999999329447746, 8.5733003616333, 14.01550006866455, -0.03970000147819519, 8.566800117492676, 14.563599586486816, -0.041600000113248825, 9.999600410461426, 16.09749984741211, -0.05290000140666962, 9.992899894714355, 16.645999908447266, -0.054499998688697815, 11.425399780273438, 18.180500030517578, -0.0674000009894371, 11.420700073242188, 18.730199813842773, -0.06880000233650208, 12.847200393676758, -0.3970000147819519, -0.0006000000284984708, -1.0210000276565552, -0.400299996137619, 0.8840000033378601, 0.5085999965667725, -0.40049999952316284, -0.8833000063896179, 0.5098000168800354, 1.9063999652862549, 0.8830000162124634, -0.5491999983787537, 1.906599998474121, -0.8828999996185303, -0.5493000149726868, 1.6974999904632568, -0.8822000026702881, 1.982200026512146, 1.698699951171875, 0.8826000094413757, 1.982100009918213, 3.98799991607666, 0.8817999958992004, 0.8810999989509583, 3.9870998859405518, -0.8838000297546387, 0.880299985408783, 3.777600049972534, -0.8840000033378601, 3.411900043487549, 3.7806999683380127, 0.881600022315979, 3.4119999408721924, 6.06879997253418, 0.8777999877929688, 2.309499979019165, 6.065800189971924, -0.8878999948501587, 2.309000015258789, 5.857600212097168, -0.8873999714851379, 4.84089994430542, 5.86269998550415, 0.8781999945640564, 4.84060001373291, 8.150300025939941, 0.871399998664856, 3.7372000217437744, 8.145299911499023, -0.8942000269889832, 3.7370998859405518, 7.937900066375732, -0.8928999900817871, 6.269000053405762, 7.945099830627441, 0.8726999759674072, 6.268400192260742, 10.2322998046875, 0.8629999756813049, 5.1641998291015625, 10.225199699401855, -0.9025999903678894, 5.1645002365112305, 10.018600463867188, -0.9004999995231628, 7.696599960327148, 10.027700424194336, 0.8651000261306763, 7.695400238037109, 12.31470012664795, 0.8525000214576721, 6.59060001373291, 12.3056001663208, -0.913100004196167, 6.591400146484375, 12.099599838256836, -0.9099000096321106, 9.123600006103516, 12.110699653625488, 0.8557000160217285, 9.121800422668457, 14.397500038146973, 0.8402000069618225, 8.016599655151367, 14.38640022277832, -0.9254000186920166, 8.018199920654297, 14.180999755859375, -0.920799970626831, 10.55049991607666, 14.193900108337402, 0.8447999954223633, 10.547800064086914, 16.480199813842773, 0.8263000249862671, 9.442000389099121, 16.467300415039062, -0.9391999840736389, 9.444700241088867, 16.262800216674805, -0.9326000213623047, 11.977700233459473, 16.277599334716797, 0.832099974155426, 11.973899841308594, 18.564300537109375, 0.8111000061035156, 10.86870002746582, 18.54960060119629, -0.9546999931335449, 10.8725004196167, 19.825599670410156, -0.07919999957084656, 12.850700378417969, 18.390499114990234, -0.9476000070571899, 13.406399726867676, 18.407400131225586, 0.819599986076355, 13.401399612426758 ]

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

-435.136

null

NIST

kJ/mol

null

-437.993672

kJ/mol

MOPAC_3329/PM7_reference

Norbornadiene

3,329

0

1

C1=CC2CC1C=C2

3.1.0

C1=CC2C=CC1C2

2024.03.5

C1C2C=CC1C=C2

20240905

[ "PM7" ]

Norbornadiene HR=TGMD1968 H=59.7

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

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

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

[ 0, 0, 0, 1.5808000564575195, 0, 0, -0.06159999966621399, 0, -1.579800009727478, 1.8097000122070312, 1.2137000560760498, -0.9108999967575073, 0.8396999835968018, 1.2134000062942505, -1.8442000150680542, 1.8091000318527222, -1.2144999504089355, -0.9100000262260437, 0.8388000130653381, -1.2145999670028687, -1.843000054359436, -0.4417000114917755, 0.8862000107765198, 0.4587000012397766, -0.4415999948978424, -0.8863000273704529, 0.4586000144481659, 2.080899953842163, 0.00009999999747378752, 0.9628000259399414, -1.0429999828338623, 0.00009999999747378752, -2.04229998588562, 2.6273000240325928, 1.8819999694824219, -0.7633000016212463, 0.660099983215332, 1.8811999559402466, -2.6558001041412354, 2.6261000633239746, -1.8832999467849731, -0.7617999911308289, 0.6586999893188477, -1.8830000162124634, -2.653899908065796 ]

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

249.7848

null

TGMD1968

kJ/mol

null

247.454312

kJ/mol

MOPAC_3330/PM7_reference

Norbornan-7-one

3,330

0

1

O=C1C2CCC1CC2

3.1.0

O=C1C2CCC1CC2

2024.03.5

C1CC2CCC1C2=O

20240905

[ "PM7" ]

Norbornan-7-one H=-32.0 HR=NIST

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

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

[ 0, 0, 0, 1.548799991607666, 0, 0, 1.9291000366210938, 0, 1.5133999586105347, 0.5637999773025513, 0.0006000000284984708, 2.2446000576019287, -0.11389999836683273, -1.374400019645691, 2.0267999172210693, -0.49380001425743103, -1.374899983406067, 0.5130000114440918, -0.2515999972820282, 0.8456000089645386, 1.2559000253677368, -0.46149998903274536, 0.33980000019073486, -0.929099977016449, 1.9486000537872314, 0.8866000175476074, -0.51419997215271, 1.9549000263214111, -0.8774999976158142, -0.5210999846458435, 0.5954999923706055, 0.3422999978065491, 3.280900001525879, -1.0042999982833862, -1.4866000413894653, 2.663300037384033, 0.5608000159263611, -2.2042999267578125, 2.2769999504089355, -1.579200029373169, -1.4878000020980835, 0.3727000057697296, -0.016899999231100082, -2.204900026321411, -0.025499999523162842, -0.8792999982833862, 1.843999981880188, 1.4129999876022339, 2.524399995803833, 0.8866000175476074, 1.7776999473571777, 2.5327999591827393, -0.8779000043869019, 1.7805999517440796 ]

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

-133.888

null

NIST

kJ/mol

null

-156.469048

kJ/mol

MOPAC_3331/PM7_reference

Norbornane

3,331

0

1

C1CC2CC1CC2

3.1.0

C1CC2CCC1C2

2024.03.5

C1CC2CCC1C2

20240905

[ "SYMMETRY", "PM7" ]

Norbornane H=-12.4 HR=SWB1970

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

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

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

[ -0.004100000020116568, 0.0010999999940395355, -0.0003000000142492354, 1.0568000078201294, -0.00009999999747378752, 1.1369999647140503, 1.0566999912261963, -0.00019999999494757503, -1.1378999948501587, 1.8966000080108643, 1.2551000118255615, 0.7773000001907349, 1.896399974822998, 1.2552000284194946, -0.7778000235557556, 1.8944000005722046, -1.256700038909912, 0.7771999835968018, 1.8946000337600708, -1.2563999891281128, -0.7774999737739563, -0.6484000086784363, 0.8847000002861023, -0.00019999999494757503, -0.6507999897003174, -0.8808000087738037, -0.00019999999494757503, 0.6665999889373779, 0.00019999999494757503, 2.1570000648498535, 0.6665999889373779, 0.00009999999747378752, -2.1572999954223633, 1.434499979019165, 2.16759991645813, 1.1779999732971191, 2.911900043487549, 1.2035000324249268, 1.1890000104904175, 1.433899998664856, 2.16759991645813, -1.1784000396728516, 2.9114999771118164, 1.2038999795913696, -1.190000057220459, 2.9096999168395996, -1.2069000005722046, 1.1892999410629272, 1.430799961090088, -2.1684999465942383, 1.1777000427246094, 2.9100000858306885, -1.2063000202178955, -1.1895999908447266, 1.43149995803833, -2.1684999465942383, -1.1785999536514282 ]

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

-51.8816

null

SWB1970

kJ/mol

null

-38.819152

kJ/mol

MOPAC_3332/PM7_reference

o-Amino phenol

3,332

0

1

Nc1ccccc1O

3.1.0

Nc1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

o-Amino phenol H=-24.95 HR=NIST

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

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

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

[ 0, 0, 0, 1.350600004196167, 0, 0, 1.9833999872207642, 0, 1.2467000484466553, 3.3729000091552734, 0.0017999999690800905, 1.2848999500274658, 4.121099948883057, 0.003800000064074993, 0.1054999977350235, 3.484600067138672, 0.0024999999441206455, -1.1333999633789062, 2.091599941253662, -0.000699999975040555, -1.197700023651123, 5.207099914550781, 0.006200000178068876, 0.15469999611377716, -0.34619998931884766, 0.01140000019222498, -0.9417999982833862, 1.386299967765808, -0.0006000000284984708, 2.1547000408172607, 3.8840999603271484, 0.002099999925121665, 2.2476000785827637, 4.07420015335083, 0.0038999998942017555, -2.047600030899048, 1.3274999856948853, -0.00039999998989515007, -2.4175000190734863, 1.5324000120162964, 0.807200014591217, -2.991300106048584, 1.4873000383377075, -0.8378999829292297, -2.962399959564209 ]

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

-104.3908

null

NIST

kJ/mol

null

-85.445648

kJ/mol

MOPAC_3333/PM7_reference

o-Aminobenzoic acid

3,333

0

1

OC(=O)c1ccccc1N

3.1.0

Nc1ccccc1C(=O)O

2024.03.5

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

20240905

[ "PM7" ]

o-Aminobenzoic acid H=-70.80 HR=NIST

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

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

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

[ 0, 0, 0, 1.4134999513626099, 0, 0, 2.0971999168395996, 0, 1.232800006866455, 1.4144999980926514, 0.006599999964237213, 2.4328999519348145, 0.009600000455975533, 0.014999999664723873, 2.4296000003814697, -0.692799985408783, 0.010599999688565731, 1.2451000213623047, -0.7383000254631042, -0.015200000256299973, -1.1512000560760498, 2.2688000202178955, 0.003599999938160181, -1.1749000549316406, 1.5870000123977661, 0.09939999878406525, -2.361799955368042, 3.472899913787842, -0.06310000270605087, -1.2199000120162964, -0.5242999792098999, 0.024399999529123306, 3.3819000720977783, -1.7776999473571777, 0.016300000250339508, 1.2490999698638916, -1.7337000370025635, -0.01730000041425228, -1.1194000244140625, -0.29670000076293945, -0.030300000682473183, -2.049999952316284, 2.178499937057495, 0.07460000365972519, -3.150599956512451, 1.9527000188827515, 0.0071000000461936, 3.3756000995635986, 3.1940999031066895, -0.0044999998062849045, 1.225600004196167 ]

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

-296.2272

null

NIST

kJ/mol

null

-297.653944

kJ/mol

MOPAC_3334/PM7_reference

O-B-B-O

3,334

0

1

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

3.1.0

null

2024.03.5

B(#B[O])[O]

20240905

[ "PM7" ]

O-B-B-O H=-109.0 HR=TD1969

[ 1, 2, 3, 4 ]

[ 8, 5, 5, 8 ]

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

[ 0, 0, 0, 1.1883000135421753, 0, 0, 2.7190001010894775, 0, 0, 3.9072999954223633, 0, 0 ]

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

-456.056

null

TD1969

kJ/mol

null

-472.909152

kJ/mol

MOPAC_3335/PM7_reference

o-Cresol

3,335

0

1

Cc1ccccc1O

3.1.0

Cc1ccccc1O

2024.03.5

CC1=C(C=CC=C1)O

20240905

[ "PM7" ]

o-Cresol H=-30.67 HR=NIST

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

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

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

[ 0, 0, 0, 1.3977999687194824, 0, 0, 2.108299970626831, 0, 1.1952999830245972, 1.3711999654769897, -0.0006000000284984708, 2.3929998874664307, -0.0210999995470047, -0.00139999995008111, 2.4159998893737793, -0.7042999863624573, -0.00039999998989515007, 1.1995999813079834, 3.5936999320983887, 0.0012000000569969416, 1.2416000366210938, 2.1171998977661133, -0.00039999998989515007, 3.5320000648498535, -0.5367000102996826, 0.00039999998989515007, -0.9452999830245972, 1.934399962425232, 0, -0.9478999972343445, -0.5645999908447266, -0.002099999925121665, 3.3538999557495117, -1.7930999994277954, -0.0003000000142492354, 1.1937999725341797, 3.971100091934204, 0.8871999979019165, 1.777999997138977, 3.972399950027466, -0.8759999871253967, 1.7913999557495117, 4.053599834442139, -0.006000000052154064, 0.24629999697208405, 1.551800012588501, -0.0012000000569969416, 4.341100215911865 ]

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

-128.32328

null

NIST

kJ/mol

null

-128.78352

kJ/mol

MOPAC_3336/PM7_reference

o-Dicyanobenzene

3,336

0

1

N#Cc1ccccc1C#N

3.1.0

N#Cc1ccccc1C#N

2024.03.5

C1=CC(=C(C=C1)C#N)C#N

20240905

[ "PM7" ]

o-Dicyanobenzene H=87.83 HR=NIST

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

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

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

[ 0, 0, 0, 1.3932000398635864, 0, 0, 2.089200019836426, 0, 1.212399959564209, 1.381600022315979, 0.0005000000237487257, 2.4258999824523926, -0.016300000250339508, 0.000699999975040555, 2.4166998863220215, -0.7021999955177307, 0.00039999998989515007, 1.2039999961853027, 3.5114998817443848, -0.0003000000142492354, 1.194599986076355, 4.667900085449219, -0.0007999999797903001, 1.1622999906539917, 2.0662999153137207, 0.0008999999845400453, 3.6726999282836914, 2.6075000762939453, 0.0013000000035390258, 4.695099830627441, 1.9428999423980713, -0.0003000000142492354, -0.9437000155448914, -0.5421000123023987, -0.0003000000142492354, -0.9470000267028809, -0.5672000050544739, 0.0012000000569969416, 3.359600067138672, -1.7934000492095947, 0.00039999998989515007, 1.1986000537872314 ]

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

367.48072

null

NIST

kJ/mol

null

367.426328

kJ/mol

MOPAC_3337/PM7_reference

o-Dinitrobenzene

3,337

0

1

O=N(=O)c1cccc(c1)N(=O)=O

3.1.0

O=[N+2](=O)c1cccc([N+2](=O)=O)c1

2024.03.5

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

20240905

[ "PM7" ]

o-Dinitrobenzene H=20.2 HR=HTYT1989

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

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

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

[ 0.003100000089034438, -0.003100000089034438, 0.006599999964237213, 1.4018000364303589, 0.00839999970048666, -0.02199999988079071, 2.1224000453948975, 1.2029999494552612, -0.055399999022483826, 1.4031000137329102, 2.3989999294281006, -0.05640000104904175, -0.6891999840736389, 1.205299973487854, 0.005499999970197678, 0.004399999976158142, 2.4130001068115234, -0.024700000882148743, -0.5390999913215637, -0.957099974155426, 0.02979999966919422, 2.123199939727783, -1.2603000402450562, -0.014700000174343586, -1.7805999517440796, 1.2062000036239624, 0.028699999675154686, 3.224900007247925, 1.2021000385284424, -0.08060000091791153, -0.5370000004768372, 3.3675999641418457, -0.023499999195337296, 2.1266000270843506, 3.665800094604492, -0.09120000153779984, 3.342900037765503, 3.6280999183654785, -0.14300000667572021, 1.471500039100647, 4.693999767303467, -0.06629999727010727, 1.4651000499725342, -2.286799907684326, -0.006300000008195639, 3.34060001373291, -1.2253999710083008, -0.016200000420212746 ]

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

84.5168

null

HTYT1989

kJ/mol

null

72.182368

kJ/mol

MOPAC_3338/PM7_reference

o-Hydroxybiphenyl

3,338

0

1

Oc1ccccc1c1ccccc1

3.1.0

Oc1ccccc1-c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

o-Hydroxybiphenyl H=4 HR=NIST

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

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

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

[ 0, 0, 0, 1.3939000368118286, 0, 0, 2.0929999351501465, 0, 1.2041000127792358, 1.3970999717712402, 0.004000000189989805, 2.4166998863220215, -0.0015999999595806003, 0.000699999975040555, 2.414299964904785, -0.6962000131607056, -0.0024999999441206455, 1.2074999809265137, 2.124000072479248, 0.011500000022351742, 3.687000036239624, 1.805799961090088, 0.9228000044822693, 4.693900108337402, 2.494800090789795, 0.9175000190734863, 5.906799793243408, 3.511899948120117, -0.007400000002235174, 6.132800102233887, 3.854300022125244, -0.9312000274658203, 5.148399829864502, 3.1593000888824463, -0.904699981212616, 3.938699960708618, 3.4458000659942627, -1.7639000415802002, 2.926500082015991, -0.5439000129699707, -0.0017999999690800905, -0.9413999915122986, 1.9384000301361084, -0.003100000089034438, -0.9416999816894531, 3.182300090789795, -0.009800000116229057, 1.205899953842163, -0.5450999736785889, -0.011500000022351742, 3.356600046157837, -1.7839000225067139, -0.008700000122189522, 1.2085000276565552, 1.0120999813079834, 1.6517000198364258, 4.524499893188477, 2.234499931335449, 1.6384999752044678, 6.677499771118164, 4.043900012969971, -0.009399999864399433, 7.083399772644043, 4.644999980926514, -1.6531000137329102, 5.31879997253418, 4.138999938964844, -2.4207000732421875, 3.1816999912261963 ]

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

16.736

null

NIST

kJ/mol

null

7.895208

kJ/mol

MOPAC_3339/PM7_reference

o-Iodotoluene

3,339

0

1

Cc1ccccc1I

3.1.0

Cc1ccccc1I

2024.03.5

CC1=C(C=CC=C1)I

20240905

[ "PM7" ]

o-Iodotoluene H=31.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.3926000595092773, 0, 0, 2.0797998905181885, 0, 1.2121000289916992, 1.4017000198364258, -0.00019999999494757503, 2.4333999156951904, 0.0010000000474974513, 0.00009999999747378752, 2.4112000465393066, -0.6955999732017517, 0.00009999999747378752, 1.2072999477386475, 4.196400165557861, 0.0003000000142492354, 1.132200002670288, 1.3865000009536743, -0.003599999938160181, 4.600399971008301, 2.7309000492095947, -0.886900007724762, 3.8838000297546387, 2.090399980545044, -0.0003000000142492354, 3.7553000450134277, -0.5508999824523926, 0.00039999998989515007, 3.350399971008301, -1.785099983215332, 0.0003000000142492354, 1.2089999914169312, 2.72760009765625, 0.8884999752044678, 3.886199951171875, 1.919600009918213, -0.00009999999747378752, -0.955299973487854, -0.5424000024795532, -0.00019999999494757503, -0.9440000057220459 ]

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

132.6328

null

NIST

kJ/mol

null

123.775272

kJ/mol

MOPAC_3340/PM7_reference

o-Methylbenzoic acid

3,340

0

1

OC(=O)c1ccccc1C

3.1.0

Cc1ccccc1C(=O)O

2024.03.5

CC1=CC=CC=C1C(=O)O

20240905

[ "PM7" ]

o-Methylbenzoic acid H=-76.63 HR=NIST

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

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

[ 0, 0, 0, 1.4032000303268433, 0, 0, 2.107300043106079, 0, 1.1960999965667725, 1.4091999530792236, 0.004399999976158142, 2.4054999351501465, 0.019899999722838402, 0.004800000227987766, 2.4119999408721924, -0.7034000158309937, 0.0007999999797903001, 1.2108999490737915, -0.6245999932289124, 0.0006000000284984708, -1.3284000158309937, -1.9839999675750732, 0.06809999793767929, -1.3026000261306763, -0.06069999933242798, -0.04659999907016754, -2.395400047302246, -2.188499927520752, -0.006500000134110451, 1.2697999477386475, 1.9397000074386597, -0.0008999999845400453, -0.9550999999046326, 3.1949000358581543, -0.003100000089034438, 1.1927000284194946, 1.9575999975204468, 0.007000000216066837, 3.347599983215332, -0.5146999955177307, 0.008299999870359898, 3.3598999977111816, -2.38100004196167, 0.07129999995231628, -2.2107999324798584, -2.5831000804901123, -0.06379999965429306, 2.2920000553131104, -2.6126999855041504, -0.8582000136375427, 0.7099000215530396, -2.611599922180176, 0.9018999934196472, 0.8061000108718872 ]

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

-320.61992

null

NIST

kJ/mol

null

-314.348104

kJ/mol

MOPAC_3341/PM7_reference

o-Nitrophenol

3,341

0

1

O=N(=O)c1ccccc1O

3.1.0

O=[N+2](=O)c1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

o-Nitrophenol H=-30.78 HR=NIST

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

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

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

[ 0, 0, 0, 1.4101999998092651, 0, 0, 2.08270001411438, 0, 1.2049000263214111, 1.378600001335144, -0.0003000000142492354, 2.4240000247955322, -0.0012000000569969416, -0.0006000000284984708, 2.4316999912261963, -0.7143999934196472, -0.0010000000474974513, 1.2152999639511108, -0.5763000249862671, -0.0012000000569969416, -1.2014000415802002, -2.1470000743865967, -0.00139999995008111, 1.2453999519348145, -2.75819993019104, -0.0007999999797903001, 0.17020000517368317, -2.7216999530792236, -0.002400000113993883, 2.3169000148773193, 1.9345999956130981, -0.00039999998989515007, -0.954800009727478, 3.175100088119507, 0.00019999999494757503, 1.2213000059127808, 1.9328999519348145, -0.00019999999494757503, 3.3606998920440674, -0.5569999814033508, -0.0005000000237487257, 3.3766000270843506, -1.5949000120162964, -0.00039999998989515007, -1.1275999546051025 ]

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

-128.78352

null

NIST

kJ/mol

null

-129.637056

kJ/mol

MOPAC_3342/PM7_reference

o-Salicylic acid

3,342

0

1

OC(=O)c1ccccc1O

3.1.0

O=C(O)c1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

o-Salicylic acid H=-118.5 HR=NIST I=9.8 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.38100004196167, 0, 0, 2.066200017929077, 0, 1.2323999404907227, 1.3724000453948975, -0.0026000000070780516, 2.450900077819824, -0.7146000266075134, -0.002899999963119626, 1.2094999551773071, -0.036400001496076584, -0.006000000052154064, 2.414299964904785, -0.5462999939918518, 0.002899999963119626, -0.9448999762535095, 1.957200050354004, 0.001500000013038516, -0.9229999780654907, -1.8015999794006348, -0.003100000089034438, 1.1907000541687012, 3.4026999473571777, -0.008799999952316284, 1.117400050163269, -0.588100016117096, -0.012299999594688416, 3.3610999584198, 1.9836000204086304, -0.004999999888241291, 3.7725000381469727, 1.447100043296814, -0.10010000318288803, 4.8454999923706055, 3.3492000102996826, 0.12759999930858612, 3.734499931335449, 3.7820000648498535, 0.07569999992847443, 4.619200229644775, 3.8566999435424805, 0.012400000356137753, 2.0109000205993652 ]

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

-495.804

null

NIST

kJ/mol

9.8

null

LLNBS82

eV

null

-480.649552

kJ/mol

MOPAC_3343/PM7_reference

o-sec-Butylphenol

3,343

0

1

CCC(c1ccccc1O)C

3.1.0

CCC(C)c1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

o-sec-Butylphenol H=-45.75 HR=NIST

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

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

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

[ -0.02070000022649765, -0.01850000023841858, 0.06769999861717224, 1.2146999835968018, 0.010999999940395355, 0.7196999788284302, 1.6878000497817993, 1.2589000463485718, 1.1444000005722046, 0.9743000268936157, 2.4447999000549316, 0.929099977016449, -0.2493000030517578, 2.3789000511169434, 0.2768000066280365, -0.748199999332428, 1.1478999853134155, -0.15289999544620514, 1.9658000469207764, -1.2726999521255493, 0.9377999901771545, 3.3336000442504883, -1.229699969291687, 0.2240000069141388, 3.944999933242798, -2.623500108718872, 0.09390000253915787, 2.0992000102996826, -1.5678999423980713, 2.4375998973846436, 2.865999937057495, 1.4392999410629272, 1.794600009918213, -0.42590001225471497, -0.9710999727249146, -0.2736000120639801, -1.7072999477386475, 1.0996999740600586, -0.6614999771118164, 1.3901000022888184, 3.3873000144958496, 1.2756999731063843, 1.3802000284194946, -2.115299940109253, 0.4810999929904938, 4.037300109863281, -0.5593000054359436, 0.7515000104904175, 3.202500104904175, -0.7860000133514404, -0.7840999960899353, 3.273699998855591, -3.309299945831299, -0.4359999895095825, 4.163099765777588, -3.0648000240325928, 1.0728000402450562, 4.88640022277832, -2.5894999504089355, -0.4668000042438507, 1.1119999885559082, -1.5814000368118286, 2.917799949645996, 2.7012999057769775, -0.8227999806404114, 2.9674999713897705, 2.5625998973846436, -2.546299934387207, 2.608099937438965, 3.3431999683380127, 0.5845999717712402, 1.9603999853134155, -0.8220999836921692, 3.2881999015808105, 0.10050000250339508 ]

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

-191.418

null

NIST

kJ/mol

null

-191.54352

kJ/mol

MOPAC_3344/PM7_reference

o-tert-Butylphenol

3,344

0

1

Oc1ccccc1C(C)(C)C

3.1.0

CC(C)(C)c1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

o-tert-Butylphenol H=-47.59 HR=NIST

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

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

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

[ 0.05559999868273735, 0.10019999742507935, -0.6827999949455261, 1.2984999418258667, -0.024900000542402267, -0.06700000166893005, 1.8150999546051025, 1.136199951171875, 0.5400000214576721, 1.1437000036239624, 2.3585000038146973, 0.5382000207901001, -0.09700000286102295, 2.440200090408325, -0.08980000019073486, -0.6381000280380249, 1.3134000301361084, -0.6972000002861023, 2.066999912261963, -1.3281999826431274, -0.03660000115633011, 2.2574000358581543, -1.7653000354766846, 1.4275000095367432, 1.3314000368118286, -2.462399959564209, -0.7768999934196472, 3.4326999187469482, -1.1304999589920044, -0.7193999886512756, 3.0285000801086426, 1.0232000350952148, 1.149399995803833, -0.4041000008583069, -0.7595999836921692, -1.1711000204086304, -1.6064000129699707, 1.3711999654769897, -1.1883000135421753, 1.5779000520706177, 3.229300022125244, 1.0161000490188599, 1.2936999797821045, -1.8761999607086182, 1.9347000122070312, 2.844599962234497, -1.0327999591827393, 1.9946999549865723, 2.785599946975708, -2.721400022506714, 1.489400029182434, 1.1862000226974487, -2.2237000465393066, -1.8351999521255493, 0.35409998893737793, -2.6689000129699707, -0.328900009393692, 1.9104000329971313, -3.391700029373169, -0.7315000295639038, 4.052599906921387, -0.40220001339912415, -0.18219999969005585, 3.313199996948242, -0.7660999894142151, -1.7444000244140625, 3.9951999187469482, -2.06820011138916, -0.7565000057220459, 3.3238000869750977, 1.877500057220459, 1.545799970626831, -0.6376000046730042, 3.3847999572753906, -0.1023000031709671 ]

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

-199.11656

null

NIST

kJ/mol

null

-188.121008

kJ/mol

MOPAC_3345/PM7_reference

o-Toluidine

3,345

0

1

Cc1ccccc1N

3.1.0

Cc1ccccc1N

2024.03.5

CC1=C(C=CC=C1)N

20240905

[ "PM7" ]

o-Toluidine H=12.7 HR=NIST S=83.89 CP=31.11

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

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

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

[ -0.021299999207258224, 0.0027000000700354576, -0.019500000402331352, -0.08860000222921371, -1.4869999885559082, -0.029200000688433647, -0.7283999919891357, -2.162600040435791, 1.0056999921798706, -0.8167999982833862, -3.5543999671936035, 1.0118000507354736, -0.2644999921321869, -4.287099838256836, -0.03530000150203705, 0.3855000138282776, -3.63919997215271, -1.079300045967102, 0.48339998722076416, -2.236799955368042, -1.0815999507904053, 1.0913000106811523, -1.6009999513626099, -2.171600103378296, 1.010200023651123, 0.3617999851703644, 0.10090000182390213, -0.42559999227523804, 0.4293000102043152, -0.9501000046730042, -0.6068000197410583, 0.4401000142097473, 0.801800012588501, -1.1663999557495117, -1.596500039100647, 1.8269000053405762, -1.315600037574768, -4.0630998611450195, 1.8309999704360962, -0.3366999924182892, -5.373600006103516, -0.03700000047683716, 0.8098999857902527, -4.214900016784668, -1.8956999778747559, 1.4218000173568726, -0.6668999791145325, -2.0429000854492188, 1.6710000038146973, -2.1596999168395996, -2.7653000354766846 ]

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

53.1368

null

NIST

kJ/mol

null

350.99576

J/mol/K

130.16424

J/mol/K

null

55.048888

kJ/mol

MOPAC_3346/PM7_reference

o-Xylene

3,346

0

1

Cc1ccccc1C

3.1.0

Cc1ccccc1C

2024.03.5

CC1=C(C)C=CC=C1

20240905

[ "PM7" ]

o-Xylene H=4.56,0.26 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, 1, 1, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.7967000007629395, 0, 0, 0.6995000243186951, 0, -1.204800009727478, 0.6965000033378601, -0.0005000000237487257, 1.2056000232696533, 2.095099925994873, -0.00019999999494757503, -1.214900016784668, 2.089600086212158, -0.0003000000142492354, 1.2035000324249268, -1.0872999429702759, 0.0012000000569969416, -0.002899999963119626, 0.14990000426769257, 0.0003000000142492354, -2.1440999507904053, 0.15449999272823334, -0.000699999975040555, 2.1487998962402344, 2.8245999813079834, -0.0006000000284984708, -2.5160999298095703, 2.627700090408325, -0.0005000000237487257, 2.149199962615967, 4.288300037384033, 0.0010999999940395355, 0.01860000006854534, 4.69350004196167, 0.8866000175476074, -0.49390000104904175, 4.699399948120117, 0.0031999999191612005, 1.0369999408721924, 4.694499969482422, -0.8859000205993652, -0.49050000309944153, 3.470599889755249, 0.8849999904632568, -2.6119000911712646, 3.4688000679016113, -0.8873999714851379, -2.611999988555908, 2.148099899291992, 0.00009999999747378752, -3.381200075149536 ]

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

19.07904

1.0878400000000001

C&P1970

kJ/mol

null

18.120904

kJ/mol

MOPAC_3347/PM7_reference

O2FCl

3,347

0

1

[O]Cl.[O].[F]

3.1.0

[F-].[O-2].[O-]Cl

2024.03.5

[O].[O]Cl.[F]

20240905

[ "PM7" ]

O2FCl H=-8 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 9, 17, 8, 8 ]

[ "F", "Cl", "O", "O" ]

[ 0, 0, 0, 1.730299949645996, 0, 0, 2.5083000659942627, 0, 1.1877000331878662, 2.506200075149536, -0.0019000000320374966, -1.1891000270843506 ]

[ 2, 4, 1 ]

-33.472

null

WHSMC03

kJ/mol

null

111.478496

kJ/mol

MOPAC_3348/PM7_reference

O3Cl

3,348

0

2

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

3.1.0

[O-2].[O-2].[O-]Cl

2024.03.5

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

20240905

[ "PM7" ]

O3Cl H=43.1 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 17, 8, 8, 8 ]

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

[ 0, 0, 0, 1.4246000051498413, 0, 0, -0.7124999761581421, 0, -1.2336000204086304, -0.7121000289916992, 0.00279999990016222, 1.2338000535964966 ]

[ 1, 4, 1 ]

180.3304

null

WHSMC03

kJ/mol

null

246.18656

kJ/mol

MOPAC_3349/PM7_reference

O4Cl(-)

3,349

-1

1

[Cl-][O].[O].[O].[O]

3.1.0

[O-2].[O-2].[O-2].[O-]Cl

2024.03.5

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

20240905

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

O4Cl(-) H=-81 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 17, 8, 8, 8, 8 ]

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

[ 0, 0, 0, 1.4565999507904053, 0, 0, -0.48579999804496765, 0, -1.3732000589370728, -0.48539999127388, -1.1892000436782837, 0.6869999766349792, -0.48559999465942383, 1.1895999908447266, 0.6861000061035156 ]

[ 1, 3, 1 ]

-338.904

null

WHSMC03

kJ/mol

null

-346.159056

kJ/mol

MOPAC_3350/PM7_reference

Octadecane

3,350

0

1

CCCCCCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCCCCC

20240905

[ "PM7" ]

Octadecane H=-99.08 HR=NIST

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

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

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

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.0776000022888184, 0, 1.4330999851226807, 3.611299991607666, 0.012299999594688416, 1.426900029182434, 4.160699844360352, -0.0007999999797903001, 2.859100103378296, 5.694499969482422, 0.024000000208616257, 2.8501999378204346, 6.246399879455566, -0.0019000000320374966, 4.281199932098389, 7.779900074005127, 0.034699998795986176, 4.270199775695801, 8.334400177001953, -0.003000000026077032, 5.699900150299072, 9.867600440979004, 0.044199999421834946, 5.6869001388549805, 10.424599647521973, -0.00430000014603138, 7.115300178527832, 11.95740032196045, 0.05209999904036522, 7.100500106811523, 12.516599655151367, -0.00559999980032444, 8.527700424194336, 14.049200057983398, 0.05820000171661377, 8.51140022277832, 14.610400199890137, -0.006899999920278788, 9.937600135803223, 16.142499923706055, 0.06239999830722809, 9.920299530029297, 16.70709991455078, -0.008100000210106373, 11.345499992370605, 18.23419952392578, 0.06379999965429306, 11.331000328063965, -0.3968999981880188, -0.00139999995008111, -1.0210000276565552, -0.400299996137619, 0.8844000101089478, 0.5078999996185303, -0.40049999952316284, -0.8827999830245972, 0.5105999708175659, 1.9062000513076782, 0.8830999732017517, -0.5493000149726868, 1.906599998474121, -0.8827999830245972, -0.5494999885559082, 1.7065000534057617, -0.8863000273704529, 1.9801000356674194, 1.6931999921798706, 0.8784000277519226, 1.9839999675750732, 3.980799913406372, 0.9042999744415283, 0.8877999782562256, 3.9941999912261963, -0.8611999750137329, 0.8669000267982483, 3.7987000942230225, -0.8973000049591064, 3.3958001136779785, 3.7711000442504883, 0.8679999709129333, 3.4217000007629395, 6.055600166320801, 0.9254000186920166, 2.321199893951416, 6.0833001136779785, -0.8396000266075134, 2.2790000438690186, 5.892300128936768, -0.9072999954223633, 4.808000087738037, 5.85129976272583, 0.857200026512146, 4.854800224304199, 8.133299827575684, 0.9448000192642212, 3.7507998943328857, 8.174400329589844, -0.8192999958992004, 3.6886000633239746, 7.987500190734863, -0.916700005531311, 6.217199802398682, 7.9344000816345215, 0.8468999862670898, 6.283599853515625, 10.213800430297852, 0.9620000123977661, 5.176300048828125, 10.26710033416748, -0.8011000156402588, 5.0960001945495605, 10.083900451660156, -0.9251000285148621, 7.624000072479248, 10.020500183105469, 0.8374000191688538, 7.708000183105469, 12.297499656677246, 0.9764000177383423, 6.597599983215332, 12.361200332641602, -0.7854999899864197, 6.501699924468994, 12.181099891662598, -0.9322999715805054, 9.029199600219727, 12.109399795532227, 0.829200029373169, 9.128000259399414, 14.384400367736816, 0.9878000020980835, 8.014900207519531, 14.456399917602539, -0.7730000019073486, 7.906199932098389, 14.278599739074707, -0.9381999969482422, 10.432999610900879, 14.200699806213379, 0.8223000168800354, 10.543800354003906, 16.474700927734375, 0.9954000115394592, 9.428500175476074, 16.5531005859375, -0.763700008392334, 9.310600280761719, 16.377300262451172, -0.9426000118255615, 11.837300300598145, 16.295799255371094, 0.8173999786376953, 11.956500053405762, 18.643999099731445, 0.011500000022351742, 12.345600128173828, 18.58650016784668, 0.9987000226974487, 10.881199836730957, 18.668500900268555, -0.7623000144958496, 10.757100105285645 ]

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

-414.55072

null

NIST

kJ/mol

null

-416.630168

kJ/mol

MOPAC_3351/PM7_reference

Octafluoromethanetetramine

3,351

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Octafluoromethanetetramine H=0.37 HR=NIST

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

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

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

[ 0, 0, 0, 1.5168999433517456, 0, 0, -0.3878999948501587, 0, -1.4671000242233276, -0.739300012588501, 1.1799999475479126, 0.5995000004768372, -0.38940000534057617, -1.184399962425232, 0.8646000027656555, 1.9381999969482422, 1.1679999828338623, -0.5835000276565552, 1.9381999969482422, 0.21469999849796295, 1.2877999544143677, -0.26899999380111694, 2.3208000659942627, -0.00039999998989515007, -0.26649999618530273, 1.3711999654769897, 1.8731000423431396, 0.06830000132322311, -2.322999954223633, 0.2517000138759613, -1.7416000366210938, -1.3747999668121338, 0.7340999841690063, -1.7401000261306763, -0.21649999916553497, -1.545199990272522, 0.06970000267028809, -1.167099952697754, -2.0239999294281006 ]

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

1.54808

null

NIST

kJ/mol

null

-13.330224

kJ/mol

MOPAC_3352/PM7_reference

Octafluorotoluene

3,352

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Octafluorotoluene H=-356.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.3986999988555908, 0, 0, 2.09089994430542, 0, 1.2151000499725342, 1.3783999681472778, 0.0007999999797903001, 2.41759991645813, -0.0215000007301569, 0.002400000113993883, 2.3989999294281006, -0.7276999950408936, 0.002199999988079071, 1.1944999694824219, -2.2269999980926514, 0.006599999964237213, 1.1435999870300293, -0.6371999979019165, -0.0003000000142492354, -1.1506999731063843, 2.0601999759674072, -0.00039999998989515007, -1.1390000581741333, 3.404900074005127, -0.0010999999940395355, 1.2267999649047852, 2.0225000381469727, 0, 3.5666000843048096, -0.666100025177002, 0.004999999888241291, 3.5450000762939453, -2.729099988937378, -1.0480999946594238, 0.5044000148773193, -2.7211999893188477, 1.0680999755859375, 0.5092999935150146, -2.8227999210357666, 0.006599999964237213, 2.3320999145507812 ]

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

-1,492.8512

null

NIST

kJ/mol

null

-1,470.370568

kJ/mol

MOPAC_3353/PM7_reference

Octahydro-3a-methyl-cis-2H-inden-2-one

3,353

0

1

O=C1CC2C(C1)(C)CCCC2

3.1.0

CC12CCCCC1CC(=O)C2

2024.03.5

CC12CCCCC1CC(=O)C2

20240905

[ "PM7" ]

Octahydro-3a-methyl-cis-2H-inden-2-one H=-68.59 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, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.02199999988079071, -0.012299999594688416, -0.000699999975040555, -0.8916000127792358, 1.0915000438690186, 0.6079999804496765, -0.0010999999940395355, 2.149399995803833, 1.267199993133545, 0.8091999888420105, 1.5134999752044678, 2.400599956512451, 1.6406999826431274, 0.31459999084472656, 1.9422999620437622, 0.8677999973297119, -0.7067999839782715, 1.0484999418258667, 0.037300001829862595, -1.6634999513626099, 1.9027999639511108, 2.0032999515533447, -1.4658000469207764, 0.3124000132083893, 3.1493000984191895, -0.48669999837875366, 0.2313999980688095, 2.8810999393463135, 0.7057999968528748, 1.117799997329712, 4.133200168609619, -0.6341000199317932, -0.4406999945640564, 0.6119999885559082, 0.42730000615119934, -0.795799970626831, -0.6603000164031982, -0.7623000144958496, -0.5034000277519226, -1.5211000442504883, 1.5527000427246094, -0.17520000040531158, -1.5930999517440796, 0.6664000153541565, 1.3493000268936157, -0.6165000200271606, 2.978800058364868, 1.6604000329971313, 0.6732000112533569, 2.6013998985290527, 0.5163000226020813, 0.11800000071525574, 1.1892000436782837, 3.203900098800659, 1.4717999696731567, 2.270900011062622, 2.861999988555908, 1.9889999628067017, -0.22630000114440918, 2.857100009918213, 0.6488999724388123, -2.1867001056671143, 2.645699977874756, -0.7495999932289124, -1.1259000301361084, 2.44569993019104, -0.45260000228881836, -2.42549991607666, 1.2864999771118164, 2.3183999061584473, -2.3698999881744385, 0.8651000261306763, 1.6996999979019165, -1.8279999494552612, -0.6832000017166138, 2.698699951171875, 1.604200005531311, 0.49880000948905945, 3.7511000633239746, 0.9505000114440918, 1.7486000061035156 ]

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

-286.98056

null

NIST

kJ/mol

null

-296.4364

kJ/mol

MOPAC_3354/PM7_reference

Octahydro-3a-methyl-trans-2H-inden-2-one

3,354

0

1

O=C1CC2C(C1)(C)CCCC2

3.1.0

CC12CCCCC1CC(=O)C2

2024.03.5

CC12CCCCC1CC(=O)C2

20240905

[ "PM7" ]

Octahydro-3a-methyl-trans-2H-inden-2-one H=-65.77 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, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.00430000014603138, 0.00009999999747378752, 0.002099999925121665, 1.5357999801635742, 0.008899999782443047, 0.05719999969005585, 2.1473000049591064, 1.420300006866455, -0.005900000222027302, 1.5846999883651733, 2.26990008354187, -1.1622999906539917, 0.06790000200271606, 2.25570011138916, -1.0456000566482544, -0.48809999227523804, 0.8051000237464905, -1.2073999643325806, -0.0608999989926815, 0.11879999935626984, -2.5113000869750977, -2.0111000537872314, 1.0638999938964844, -1.2819000482559204, -2.1149001121520996, 2.3975000381469727, -2.000999927520752, -0.760200023651123, 3.0852999687194824, -2.033900022506714, -3.122499942779541, 2.8450000286102295, -2.4725000858306885, -0.4174000024795532, 0.42080000042915344, 0.9373999834060669, -0.3727000057697296, -1.0401999950408936, -0.048900000751018524, 1.8691999912261963, -0.491100013256073, 0.986299991607666, 1.936900019645691, -0.6033999919891357, -0.7723000049591064, 3.245500087738037, 1.339400053024292, -0.10429999977350235, 1.9672000408172607, 1.9427000284194946, 0.9528999924659729, 1.9204000234603882, 1.8776999711990356, -2.137700080871582, 1.9740999937057495, 3.3024001121520996, -1.1025999784469604, -0.19050000607967377, 2.6106998920440674, -0.013000000268220901, -0.40209999680519104, 0.671999990940094, -3.3924999237060547, 1.027999997138977, 0.02710000053048134, -2.5892999172210693, -0.47519999742507935, -0.8938999772071838, -2.5745999813079834, -2.5597000122070312, 0.2702000141143799, -1.8128999471664429, -2.474100112915039, 1.1294000148773193, -0.2824999988079071, -0.8335999846458435, 4.14769983291626, -1.7522000074386597, -0.3407999873161316, 3.072999954223633, -3.0543999671936035 ]

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

-275.18168

null

NIST

kJ/mol

null

-280.311264

kJ/mol

MOPAC_3355/PM7_reference

Octalene

3,355

0

1

c1ccccc2-c(c1)cccccc2

3.1.0

c1cccc2ccccccc-2cc1

2024.03.5

C1=CC=CC2=CC=CC=CC=C2C=C1

20240905

[ "PM7" ]

Octalene H=131.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.4703999757766724, 0, 0, -0.7087000012397766, 0, -1.145300030708313, -0.13249999284744263, -0.029100000858306885, -2.4862000942230225, 0.6057000160217285, -1.0341999530792236, -2.9727001190185547, 0.967199981212616, -2.2309999465942383, -2.2158000469207764, 1.6985000371932983, -2.208400011062622, -1.0951000452041626, 2.2293999195098877, -0.9883999824523926, -0.49309998750686646, -0.6990000009536743, 0.0625, 1.2822999954223633, -0.24050000309944153, -0.21610000729560852, 2.5118000507354736, 1.0786000490188599, -0.65829998254776, 2.94350004196167, 2.240000009536743, -0.021400000900030136, 2.744800090789795, 2.4047999382019043, 1.17739999294281, 1.9275000095367432, 2.062000036239624, 1.188099980354309, 0.6341000199317932, -1.8014999628067017, 0.03610000014305115, -1.1337000131607056, -0.3788999915122986, 0.8417999744415283, -3.099100112915039, 0.9805999994277954, -1.0169999599456787, -3.998800039291382, 0.6065000295639038, -3.1684999465942383, -2.6431000232696533, 1.961400032043457, -3.126499891281128, -0.5648000240325928, 3.319700002670288, -0.9376999735832214, -0.4498000144958496, -1.7518999576568604, 0.3637999892234802, 1.1852999925613403, -0.9386000037193298, -0.12950000166893005, 3.358799934387207, 1.0527000427246094, -1.5777000188827515, 3.5399999618530273, 3.1663999557495117, -0.39469999074935913, 3.18969988822937, 2.8399999141693115, 2.041800022125244, 2.427000045776367, 2.183500051498413, 2.055000066757202, -0.011800000444054604 ]

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

551.4512

null

NIST

kJ/mol

null

440.838792

kJ/mol

MOPAC_3356/PM7_reference

Octamethylhexane

3,356

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Octamethylhexane H=-59.35 HR=NIST

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

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

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

[ 0, 0, 0, 1.555299997329712, 0, 0, 2.1024999618530273, 0, 1.5017999410629272, 3.63700008392334, 0.3806000053882599, 1.7180999517440796, 4.3225998878479, -0.09390000253915787, 3.081399917602539, 5.652900218963623, 0.6780999898910522, 3.3096001148223877, 1.9657000303268433, 1.2315000295639038, -0.8241000175476074, 1.9528000354766846, -1.263200044631958, -0.7949000000953674, 1.7999000549316406, -1.4050999879837036, 2.0541999340057373, 1.2252999544143677, 1.0025999546051025, 2.2904999256134033, 4.513599872589111, -0.19740000367164612, 0.5914000272750854, 3.780600070953369, 1.9210000038146973, 1.666200041770935, 3.4774999618530273, 0.16979999840259552, 4.339700222015381, 4.7230000495910645, -1.5855000019073486, 3.0785999298095703, -0.384799987077713, -0.18050000071525574, -1.0091999769210815, -0.4104999899864197, 0.9593999981880188, 0.3255000114440918, -0.41110000014305115, -0.7793999910354614, 0.6464999914169312, 6.216899871826172, 0.2371000051498413, 4.138500213623047, 5.480800151824951, 1.7259000539779663, 3.5694000720977783, 6.299600124359131, 0.6513000130653381, 2.4289000034332275, 3.0495998859405518, 1.2869999408721924, -0.974399983882904, 1.639299988746643, 2.162400007247925, -0.34869998693466187, 1.5090999603271484, 1.2044999599456787, -1.820199966430664, 1.444200038909912, -2.1547000408172607, -0.41440001130104065, 3.0234999656677246, -1.4678000211715698, -0.7742999792098999, 1.6710000038146973, -1.1610000133514404, -1.8488999605178833, 1.9032000303268433, -1.4463000297546387, 3.144700050354004, 2.4691998958587646, -2.1563000679016113, 1.621500015258789, 0.7731999754905701, -1.7170000076293945, 1.8336999416351318, 1.6548000574111938, 1.2661000490188599, 3.25819993019104, 0.23280000686645508, 0.5895000100135803, 2.49780011177063, 1.087499976158142, 1.9392000436782837, 1.7418999671936035, 5.579100131988525, -0.018200000748038292, 0.7721999883651733, 4.287300109863281, 0.2621000111103058, -0.3776000142097473, 4.3765997886657715, -1.2796000242233276, 0.4943000078201294, 3.513200044631958, 2.3850998878479004, 2.6201999187469482, 3.1445999145507812, 2.3773999214172363, 0.9060999751091003, 4.806399822235107, 2.2200000286102295, 1.4270999431610107, 4.025000095367432, -0.11800000071525574, 5.24459981918335, 2.5432000160217285, -0.4023999869823456, 4.340000152587891, 3.227400064468384, 1.2309999465942383, 4.442200183868408, 5.544000148773193, -1.780900001525879, 2.381500005722046, 3.902899980545044, -2.251300096511841, 2.808300018310547, 5.067399978637695, -1.8948999643325806, 4.071899890899658 ]

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

-248.3204

null

NIST

kJ/mol

null

-227.069864

kJ/mol

MOPAC_3357/PM7_reference

Octanal

3,357

0

1

CCCCCCCC=O

3.1.0

CCCCCCCC=O

2024.03.5

CCCCCCCC=O

20240905

[ "PM7" ]

Octanal H=-69.77 HR=NIST

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

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

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

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.0750999450683594, 0, 1.434000015258789, 3.608799934387207, -0.002400000113993883, 1.4323999881744385, 4.151400089263916, -0.0015999999595806003, 2.8671998977661133, 5.685999870300293, -0.006399999838322401, 2.8647000789642334, 6.226399898529053, -0.005100000184029341, 4.294899940490723, 7.729599952697754, -0.012199999764561653, 4.3317999839782715, 8.33430004119873, -0.014600000344216824, 5.375800132751465, -0.4009999930858612, -0.8828999996185303, 0.5101000070571899, -0.4007999897003174, 0.8847000002861023, 0.507099986076355, -0.39629998803138733, -0.0015999999595806003, -1.0214999914169312, 1.9062000513076782, -0.882099986076355, -0.5508999824523926, 1.906000018119812, 0.8830999732017517, -0.5494999885559082, 1.6953999996185303, 0.8827000260353088, 1.9815000295639038, 1.6934000253677368, -0.8815000057220459, 1.982300043106079, 3.9839000701904297, -0.885699987411499, 0.8826000094413757, 3.986599922180176, 0.8794999718666077, 0.8820000290870667, 3.7725000381469727, 0.8830000162124634, 3.4128000736236572, 3.7678000926971436, -0.8824999928474426, 3.415800094604492, 6.055600166320801, -0.8924999833106995, 2.313199996948242, 6.061200141906738, 0.8758000135421753, 2.3108999729156494, 5.8470001220703125, 0.8745999932289124, 4.857699871063232, 5.8394999504089355, -0.8787999749183655, 4.862100124359131, 8.268199920654297, -0.015200000256299973, 3.3761000633239746 ]

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

-291.91768

null

NIST

kJ/mol

null

-297.971928

kJ/mol

MOPAC_3358/PM7_reference

Octanone-1-oxime

3,358

0

1

CCCCCCCC=NO

3.1.0

CCCCCCCC=NO

2024.03.5

CCCCCCCC=NO

20240905

[ "PM7" ]

Octanone-1-oxime H=-35.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.078000068664551, 0, 1.4325000047683716, 3.6115000247955322, 0.0026000000070780516, 1.4287999868392944, 4.157700061798096, 0.0010000000474974513, 2.861999988555908, 5.691500186920166, 0.007400000002235174, 2.8559999465942383, 6.234099864959717, 0.003000000026077032, 4.289599895477295, 7.734499931335449, 0.01080000028014183, 4.303100109100342, 8.332500457763672, 0.013799999840557575, 5.447199821472168, 9.713600158691406, 0.020899999886751175, 5.311399936676025, -0.40139999985694885, -0.8819000124931335, 0.5113000273704529, -0.40130001306533813, 0.8852999806404114, 0.5056999921798706, -0.3962000012397766, -0.003100000089034438, -1.0216000080108643, 1.9052000045776367, -0.8822000026702881, -0.5519000291824341, 1.9049999713897705, 0.8830999732017517, -0.550599992275238, 1.6958999633789062, 0.8809999823570251, 1.9814000129699707, 1.6993999481201172, -0.8831999897956848, 1.980299949645996, 3.988600015640259, -0.8780999779701233, 0.8755999803543091, 3.9855000972747803, 0.8871999979019165, 0.879800021648407, 3.7734999656677246, 0.8805999755859375, 3.4123001098632812, 3.781399965286255, -0.8851000070571899, 3.4075000286102295, 6.0690999031066895, -0.8723000288009644, 2.300100088119507, 6.061600208282471, 0.8960000276565552, 2.309299945831299, 5.843200206756592, 0.8801000118255615, 4.850599765777588, 5.85260009765625, -0.8833000063896179, 4.842199802398682, 8.244000434875488, 0.013399999588727951, 3.3329999446868896, 10.025899887084961, 0.021900000050663948, 6.263899803161621 ]

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

-149.3688

null

NIST

kJ/mol

null

-175.24684

kJ/mol

MOPAC_3359/PM7_reference

Octanone-2-oxime

3,359

0

1

CCCCCCC(=NO)C

3.1.0

CCCCCCC(C)=NO

2024.03.5

CCCCCCC(=NO)C

20240905

[ "PM7" ]

Octanone-2-oxime H=-43.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.0957000255584717, 0, 0, 1.655900001525879, 0, 1.4226000308990479, 1.170799970626831, -1.2288999557495117, 2.201900005340576, 1.7424999475479126, -1.2371000051498413, 3.6252999305725098, 1.23580002784729, -2.459199905395508, 4.398099899291992, 1.812000036239624, -2.480600118637085, 5.819799900054932, 1.3480000495910645, -3.651900053024292, 6.646699905395508, 0.5286999940872192, -4.497900009155273, 6.113900184631348, 0.17069999873638153, -5.531899929046631, 6.968100070953369, 1.4235999584197998, -0.8827000260353088, -0.5602999925613403, 1.4247000217437744, 0.8840000033378601, -0.5570999979972839, 2.7616000175476074, 0.019899999722838402, 1.3913999795913696, 1.3524999618530273, 0.9261000156402588, 1.9464000463485718, 0.06499999761581421, -1.2410999536514282, 2.2353999614715576, 1.464900016784668, -2.1530001163482666, 1.6693999767303467, 2.8478000164031982, -1.2381000518798828, 3.5868000984191895, 1.4570000171661377, -0.3068999946117401, 4.151000022888184, 0.1282999962568283, -2.4588000774383545, 4.436600208282471, 1.506100058555603, -3.3922998905181885, 3.865499973297119, 2.921999931335449, -2.491499900817871, 5.770500183105469, 1.5393999814987183, -1.5403000116348267, 6.345399856567383, 1.8990999460220337, -3.712899923324585, 8.03600025177002, -0.4512999951839447, -6.070000171661377, 6.394499778747559, 2.9960999488830566, -3.776400089263916, 8.031100273132324, 1.6167000532150269, -2.825500011444092, 8.619199752807617, 1.531000018119812, -4.590000152587891, 8.592599868774414 ]

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

-180.7488

null

NIST

kJ/mol

null

-192.31756

kJ/mol

MOPAC_3360/PM7_reference

Octanone-3-oxime

3,360

0

1

CCCCCC(=NO)CC

3.1.0

CCCCCC(CC)=NO

2024.03.5

CCCCCC(=NO)CC

20240905

[ "PM7" ]

Octanone-3-oxime H=-41.3 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 ]

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

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

[ 0, 0, 0, 1.0953999757766724, 0, 0, 1.656000018119812, 0, 1.4225000143051147, 1.1705000400543213, -1.2309000492095947, 2.199899911880493, 1.7422000169754028, -1.232100009918213, 3.621999979019165, 1.2355999946594238, -2.4521000385284424, 4.406000137329102, 1.7888000011444092, -2.4203999042510986, 5.801300048828125, 2.9570000171661377, -2.841200113296509, 6.162300109863281, 3.696899890899658, -3.365600109100342, 5.1118998527526855, 1.4241000413894653, -0.8827000260353088, -0.5601000189781189, 1.424399971961975, 0.8841000199317932, -0.5568000078201294, 2.7620999813079834, 0.01850000023841858, 1.3920999765396118, 1.3525999784469604, 0.9251000285148621, 1.9478000402450562, 0.06520000100135803, -1.245300054550171, 2.2304999828338623, 1.470900058746338, -2.1540000438690186, 1.6689000129699707, 2.850100040435791, -1.2431999444961548, 3.587899923324585, 1.4641000032424927, -0.2994000017642975, 4.146900177001953, 0.12860000133514404, -2.4711999893188477, 4.414599895477295, 1.5471999645233154, -3.3863000869750977, 3.8901000022888184, 0.9199000000953674, -1.8309999704360962, 6.882699966430664, 4.539400100708008, -3.6563000679016113, 5.571899890899658, -0.1776999980211258, -2.8180999755859375, 7.278200149536133, 1.527999997138977, -1.5650999546051025, 7.775300025939941, 0.47999998927116394, -0.8773999810218811, 6.5258002281188965, 0.25040000677108765, -3.760999917984009, 7.643199920654297, -0.8335999846458435, -3.059799909591675, 6.4344000816345215, -0.8051000237464905, -2.4103000164031982, 8.07919979095459 ]

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

-172.7992

null

NIST

kJ/mol

null

-194.685704

kJ/mol

MOPAC_3361/PM7_reference

Octanone-4-oxime

3,361

0

1

CCCCC(=NO)CCC

3.1.0

CCCCC(CCC)=NO

2024.03.5

CCCCC(=NO)CCC

20240905

[ "PM7" ]

Octanone-4-oxime H=-43.3 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 ]

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

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

[ 0, 0, 0, 1.0959999561309814, 0, 0, 1.6555999517440796, 0, 1.422700047492981, 1.167799949645996, -1.2335000038146973, 2.1953001022338867, 1.7310999631881714, -1.2311999797821045, 3.619999885559082, 1.354599952697754, -2.4189000129699707, 4.461900234222412, 0.569599986076355, -3.4112000465393066, 4.211299896240234, -0.029899999499320984, -3.396899938583374, 2.9639999866485596, 1.4226000308990479, -0.8847000002861023, -0.5586000084877014, 1.4261000156402588, 0.8831999897956848, -0.5572999715805054, 2.761199951171875, 0.020400000736117363, 1.391700029373169, 1.3487999439239502, 0.9243999719619751, 1.9473999738693237, 0.06040000170469284, -1.2460999488830566, 2.218400001525879, 1.4701999425888062, -2.156599998474121, 1.6634999513626099, 2.8401999473571777, -1.1619000434875488, 3.569999933242798, 1.3969999551773071, -0.30630001425743103, 4.140399932861328, 2.0243000984191895, -2.4126999378204346, 5.821100234985352, -0.5814999938011169, -4.235499858856201, 2.9890999794006348, 1.628499984741211, -3.589900016784668, 6.722799777984619, 3.1252999305725098, -2.4137001037597656, 5.6757001876831055, 1.7826000452041626, -1.4580999612808228, 6.334099769592285, 2.3434998989105225, -3.502000093460083, 8.069499969482422, 1.8655999898910522, -4.548399925231934, 6.219799995422363, 0.5300999879837036, -3.603300094604492, 6.8678998947143555, 2.089600086212158, -2.579200029373169, 8.60219955444336, 3.4321000576019287, -3.5299999713897705, 7.951300144195557, 2.0636000633239746, -4.34089994430542, 8.717300415039062 ]

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

-181.1672

null

NIST

kJ/mol

null

-182.552104

kJ/mol

MOPAC_3362/PM7_reference

Octylcyclohexane

3,362

0

1

CCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCC1CCCCC1

20240905

[ "PM7" ]

Octylcyclohexane H=-70.65 HR=NIST

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

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

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

[ 0, 0, 0, 1.5343999862670898, 0, 0, 2.07669997215271, 0, 1.4351999759674072, 1.5291999578475952, 1.1999000310897827, 2.219099998474121, -0.004900000058114529, 1.1948000192642212, 2.213900089263916, -0.5390999913215637, 1.2202999591827393, 0.7705000042915344, -2.078399896621704, 1.2080999612808228, 0.7537000179290771, -2.6565001010894775, 2.571199893951416, 1.1545000076293945, -4.190400123596191, 2.5309998989105225, 1.1438000202178955, -4.768700122833252, 3.900099992752075, 1.5240000486373901, -6.302299976348877, 3.8601999282836914, 1.520400047302246, -6.880499839782715, 5.231200218200684, 1.8933000564575195, -8.414899826049805, 5.192599773406982, 1.8930000066757202, -8.993599891662598, 6.559100151062012, 2.2607998847961426, -0.37689998745918274, 0.008100000210106373, -1.0382000207901, -0.3774000108242035, -0.9322999715805054, 0.4580000042915344, 1.909999966621399, 0.8859999775886536, -0.5450000166893005, 1.9132000207901, -0.8805000185966492, -0.5493999719619751, 3.180999994277954, 0.022600000724196434, 1.4248000383377075, 1.7939000129699707, -0.9412999749183655, 1.9426000118255615, 1.9049999713897705, 2.141200065612793, 1.776900053024292, 1.9048999547958374, 1.1780999898910522, 3.2578001022338867, -0.3869999945163727, 2.065500020980835, 2.77620005607605, -0.38260000944137573, 0.2992999851703644, 2.7399001121520996, -0.17659999430179596, 2.1477999687194824, 0.2685000002384186, -2.4391000270843506, 0.9383999705314636, -0.25690001249313354, -2.4583001136779785, 0.4189999997615814, 1.4278000593185425, -2.2922000885009766, 3.3545000553131104, 0.4643999934196472, -2.294300079345703, 2.859999895095825, 2.158600091934204, -4.555300235748291, 2.2302000522613525, 0.1444000005722046, -4.553800106048584, 1.7577999830245972, 1.8457000255584717, -4.408699989318848, 4.672800064086914, 0.8197000026702881, -4.400400161743164, 4.20359992980957, 2.5215001106262207, -6.671299934387207, 3.551800012588501, 0.5248000025749207, -6.663000106811523, 3.0917000770568848, 2.2290000915527344, -6.522299766540527, 6.00029993057251, 1.184499979019165, -6.511099815368652, 5.541399955749512, 2.888200044631958, -8.785499572753906, 4.880300045013428, 0.8986999988555908, -8.774299621582031, 4.425899982452393, 2.60479998588562, -8.68120002746582, 7.330900192260742, 1.548699975013733, -8.666399955749512, 6.877200126647949, 3.2569000720977783, -10.088899612426758, 6.53849983215332, 2.264899969100952 ]

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

-295.5996

null

NIST

kJ/mol

null

-289.624848

kJ/mol

MOPAC_3363/PM7_reference

OFCl

3,363

0

1

[O]Cl.[F]

3.1.0

[F-].[O-]Cl

2024.03.5

[O]Cl.[F]

20240905

[ "PM7" ]

OFCl H=12.9 HR=WHSMC03

[ 1, 2, 3 ]

[ 8, 17, 9 ]

[ "O", "Cl", "F" ]

[ 0, 0, 0, 1.5140000581741333, 0, 0, 1.8271000385284424, 0, 1.61080002784729 ]

[ 1, 2, 1 ]

53.9736

null

WHSMC03

kJ/mol

null

35.777384

kJ/mol

MOPAC_3364/PM7_reference

OPCl2

3,364

0

2

[O]P(Cl)Cl

3.1.0

[O-]P(Cl)Cl

2024.03.5

[O]P(Cl)Cl

20240905

[ "UHF", "PM7" ]

OPCl2 H=-70.9 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 15, 8, 17, 17 ]

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

[ 0, 0, 0, 1.4859000444412231, 0, 0, -0.8216000199317932, 0, -1.712399959564209, -0.8212000131607056, -1.3530000448226929, 1.0499999523162842 ]

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

-296.6456

null

WHSMC03

kJ/mol

null

-316.243456

kJ/mol

MOPAC_3365/PM7_reference

OPF2

3,365

0

2

[O]P(F)F

3.1.0

[O-]P(F)F

2024.03.5

[O]P(F)F

20240905

[ "PM7" ]

OPF2 H=-171.1 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 15, 8, 9, 9 ]

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

[ 0, 0, 0, 1.4767999649047852, 0, 0, -0.6542999744415283, 0, -1.4076999425888062, -0.6538000106811523, -1.29830002784729, 0.5447999835014343 ]

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

-715.8824

null

WHSMC03

kJ/mol

null

-766.13224

kJ/mol

MOPAC_3366/PM7_reference

ortho Iodotoluene

3,366

0

1

Cc1ccccc1I

3.1.0

Cc1ccccc1I

2024.03.5

CC1=CC=CC=C1I

20240905

[ "PM7" ]

ortho Iodotoluene H=31.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.394700050354004, 0, 0, -0.6582000255584717, 0, -1.2409000396728516, 0.052799999713897705, -0.00009999999747378752, -2.4337000846862793, 2.119499921798706, -0.00009999999747378752, -1.19350004196167, 1.4472999572753906, 0, -2.4112000465393066, -0.8726999759674072, 0.00009999999747378752, 1.2089999914169312, 2.522700071334839, -0.00039999998989515007, 1.7934999465942383, -1.7477999925613403, 0.00009999999747378752, -1.2639000415802002, -0.4767000079154968, -0.00019999999494757503, -3.3856000900268555, 3.2107999324798584, -0.00009999999747378752, -1.1969000101089478, 2.009500026702881, -0.00009999999747378752, -3.3434998989105225, -1.5300999879837036, 0.8845999836921692, 1.2194000482559204, -0.34689998626708984, 0.004600000102072954, 2.1700000762939453, -1.5234999656677246, -0.88919997215271, 1.2238999605178833 ]

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

132.6328

null

NIST

kJ/mol

null

129.130792

kJ/mol

MOPAC_3367/PM7_reference

ortho Nitroso-phenol

3,367

0

1

O=Nc1ccccc1O

3.1.0

O=Nc1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

ortho Nitroso-phenol H=0 HR=REF

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

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

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

[ 0, 0, 0, 1.3819999694824219, 0, 0, 2.0934998989105225, 0, 1.2193000316619873, 1.3581000566482544, 0.00009999999747378752, 2.422800064086914, -0.04780000075697899, 0.00039999998989515007, 2.4254000186920166, -0.7117999792098999, 0.0003000000142492354, 1.2129000425338745, 3.504699945449829, 0, 1.111299991607666, 4.153800010681152, -0.0003000000142492354, 2.11929988861084, 1.9443000555038452, 0.00009999999747378752, 3.6303000450134277, -0.5796999931335449, 0.00039999998989515007, 3.3749001026153564, -1.8041000366210938, 0.0003000000142492354, 1.1900999546051025, 2.9451000690460205, 0, 3.5436999797821045, -0.5480999946594238, -0.0003000000142492354, -0.9395999908447266, 1.9443000555038452, -0.00019999999494757503, -0.9386000037193298 ]

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

0

null

REF

kJ/mol

null

-29.610168

kJ/mol

MOPAC_3368/PM7_reference

Os(CO)3(C3H5)I

3,368

0

1

[CH2][CH]C[Os]([C][O])([C][O])[C][O].[I]

3.1.0

I.[CH2-][CH-]C[Os]([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[CH2][CH]C[Os]([C][O])([C][O])[C][O].[I]

20240905

[ "PULAY", "PM7" ]

Os(CO)3(C3H5)I I=5.382 IR=PW91D D=5.342 DR=PW91D

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

[ 76, 6, 53, 6, 6, 6, 8, 8, 8, 6, 6, 1, 1, 1, 1, 1 ]

[ "Os", "C", "I", "C", "C", "C", "O", "O", "O", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1008999347686768, 0, 0, -2.976300001144409, 0, -0.5820000171661377, 0.08780000358819962, -1.3662999868392944, -1.341599941253662, -0.45080000162124634, -1.2177000045776367, 1.2879999876022339, -0.37599998712539673, 1.40339994430542, 1.205899953842163, 0.12449999898672104, -2.17330002784729, -2.1589999198913574, -0.5846999883651733, -1.9914000034332275, 2.1424999237060547, -0.5979999899864197, 2.2553000450134277, 1.9503999948501587, 1.6160000562667847, 1.236799955368042, -0.5708000063896179, 0.8043000102043152, 1.2582000494003296, -1.710800051689148, 2.6061999797821045, -0.7552000284194946, -0.6140000224113464, 2.7004001140594482, 0.05000000074505806, 0.9172999858856201, 1.9104000329971313, 2.192699909210205, -0.08869999647140503, 0.9465000033378601, 0.6499999761581421, -2.602099895477295, 0.3321000039577484, 2.1882998943328857, -2.035900115966797 ]

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

null

5.382

null

PW91D

eV

null

5.342

PW91D

D

-364.38456

kJ/mol

MOPAC_3369/PM7_reference

Os(CO)4(C2H4)

3,369

0

1

[CH2]C[Os]([C][O])([C][O])([C][O])[C][O]

3.1.0

[CH2-]C[Os]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[CH2]C[Os]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Os(CO)4(C2H4) I=5.966 IR=PW91D D=1.512 DR=PW91D H=-119.7 HR=PW91D

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

[ 76, 6, 6, 6, 6, 6, 8, 8, 8, 8, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.018899917602539, 0, 0, -1.7268999814987183, 0, -0.6920999884605408, 0.11209999769926071, -1.9118000268936157, -0.03999999910593033, -0.7677000164985657, 0.0034000000450760126, 1.6944999694824219, 0.11540000140666962, 1.9119000434875488, -0.046799998730421066, -2.764899969100952, 0.00019999999494757503, -1.22160005569458, 0.25369998812675476, -3.0555999279022217, -0.09080000221729279, -1.1550999879837036, 0.005799999926239252, 2.793800115585327, 0.2599000036716461, 3.055000066757202, -0.10239999741315842, 1.4486000537872314, -0.003000000026077032, -1.4049999713897705, 2.6359000205993652, -0.85589998960495, 0.28630000352859497, 2.6363000869750977, 0.8564000129699707, 0.2831999957561493, 1.6927000284194946, 0.8514999747276306, -2.0420000553131104, 1.6933000087738037, -0.8601999878883362, -2.0385000705718994 ]

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

-500.8248

null

PW91D

kJ/mol

5.966

null

PW91D

eV

null

1.512

PW91D

D

-477.285616

kJ/mol

MOPAC_3370/PM7_reference

Os(CO)4(PEt3)

3,370

0

1

CC[P]([Os]([C][O])([C][O])([C][O])[C][O])(CC)CC

3.1.0

CC[P+](CC)(CC)[Os]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC[P](CC)(CC)[Os]([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=40", "PULAY", "PM7" ]

Os(CO)4(PEt3) I=4.878 IR=PW91D D=6.509 DR=PW91D

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

[ 76, 15, 6, 6, 6, 6, 8, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.392400026321411, 0, 0, 0.0006000000284984708, 0, -1.8557000160217285, 0.017100000753998756, -1.857300043106079, 0.07159999758005142, 0.17000000178813934, 1.2294000387191772, 1.2408000230789185, -1.864799976348877, 0.2199999988079071, 0.19210000336170197, 0.06689999997615814, 0.20329999923706055, -3.0055999755859375, 0.07810000330209732, -2.9988999366760254, 0.3147999942302704, 0.3118000030517578, 2.086699962615967, 2.0694000720977783, -2.9816999435424805, 0.45210000872612, 0.4043000042438507, 3.1482999324798584, 1.7493000030517578, -0.0658000037074089, 3.327199935913086, -0.887499988079071, -1.4199999570846558, 3.230299949645996, -0.7825000286102295, 1.5303000211715698, 2.6974000930786133, 2.337399959564209, 0.7949000000953674, 2.778700113296509, 2.2720999717712402, -0.9905999898910522, 4.675899982452393, 1.9021999835968018, 0.0006000000284984708, 4.4232001304626465, -0.659600019454956, -1.3358999490737915, 3.008500099182129, -0.42739999294281006, -2.3965001106262207, 3.1630001068115234, -2.4124999046325684, -1.5273000001907349, 4.337800025939941, -0.8348000049591064, 1.3587000370025635, 2.889400005340576, -1.8503999710083008, 1.6196999549865723, 2.985599994659424, -0.07940000295639038, 2.8778998851776123, 4.9319000244140625, 2.974400043487549, -0.01730000041425228, 5.203400135040283, 1.4465999603271484, -0.8468000292778015, 5.116000175476074, 1.5003999471664429, 0.9239000082015991, 3.730600118637085, -2.7783000469207764, -2.3977999687194824, 2.125699996948242, -2.742300033569336, -1.6818000078201294, 3.553999900817871, -2.9593000411987305, -0.6581000089645386, 3.378000020980835, -0.7019000053405762, 3.694200038909912, 1.9212000370025635, 0.10409999638795853, 3.1098999977111816, 3.4855000972747803, 0.8968999981880188, 2.952699899673462 ]

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

null

4.878

null

PW91D

eV

null

6.509

PW91D

D

-966.968424

kJ/mol

MOPAC_3371/PM7_reference

Os(CO)4I2

3,371

0

1

[O][C][Os]([C][O])([C][O])([C][O])(I)I

3.1.0

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

2024.03.5

[C]([O])[Os]([C][O])([C][O])([C][O])(I)I

20240905

[ "PULAY", "PM7" ]

Os(CO)4I2 I=5.975 IR=PW91D H=-138.5 HR=PW91D

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

[ 76, 6, 6, 6, 6, 8, 8, 8, 8, 53, 53 ]

[ "Os", "C", "C", "C", "C", "O", "O", "O", "O", "I", "I" ]

[ 0, 0, 0, 1.8844000101089478, 0, 0, -0.00039999998989515007, 0, -1.8844000101089478, -1.8842999935150146, -0.000699999975040555, 0.0008999999845400453, 0.00019999999494757503, 0.004900000058114529, 1.8844000101089478, 3.0339999198913574, -0.00019999999494757503, 0, -0.0007999999797903001, 0.0005000000237487257, -3.033900022506714, -3.0339999198913574, -0.0012000000569969416, 0.0017999999690800905, 0.00019999999494757503, 0.008899999782443047, 3.0341999530792236, 0.0007999999797903001, -2.948699951171875, 0.007799999788403511, -0.000699999975040555, 2.9491000175476074, -0.007699999958276749 ]

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

-579.484

null

PW91D

kJ/mol

5.975

null

PW91D

eV

null

-639.834016

kJ/mol

MOPAC_3372/PM7_reference

Os(II)(H2O)6

3,372

2

5

O.O.O.O.O.O.[Os+2]

3.1.0

O.O.O.O.O.O.[Os]

2024.03.5

O.O.O.O.O.O.[Os]

20240905

[ "UHF", "QUINTET", "SYMMETRY", "CHARGE=2", "FIELD=(0.01,0,0)", "PM7" ]

Os(II)(H2O)6 H=130.2 HR=PW91D

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

[ 76, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Os", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0810000896453857, 0, 0, 0, 0, -2.0810000896453857, 0, -2.0810000896453857, 0, 0, 0, 2.0810000896453857, 0, 2.0810000896453857, 0, -2.0810000896453857, 0, 0, 2.7181999683380127, 0, -0.7858999967575073, 2.7181999683380127, 0, 0.7858999967575073, -2.7181999683380127, 0, -0.7858999967575073, -2.7181999683380127, 0, 0.7858999967575073, 0.7858999967575073, -2.7181999683380127, 0, -0.7858999967575073, -2.7181999683380127, 0, -0.7858999967575073, 2.7181999683380127, 0, 0.7858999967575073, 2.7181999683380127, 0, 0, -0.7858999967575073, -2.7181999683380127, 0, 0.7858999967575073, -2.7181999683380127, 0, 0.7858999967575073, 2.7181999683380127, 0, -0.7858999967575073, 2.7181999683380127 ]

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

544.7568

null

PW91D

kJ/mol

null

570.910984

kJ/mol

MOPAC_3373/PM7_reference

Os(II)(NH3)6

3,373

2

5

N[Os+2](N)[NH3].N.[NH4].[NH4]

3.1.0

N.N[Os](N)[NH3+].[NH4+].[NH4+]

2024.03.5

[NH4].[NH4].N.[NH3][Os](N)N

20240905

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

Os(II)(NH3)6 H=292.1 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 ]

[ 76, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Os", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 4.440199851989746, 0, 0, 1.30649995803833, 0, -3.9530999660491943, -1.5147000551223755, -0.5480999946594238, 0.9106000065803528, 1.6608999967575073, -0.9391000270843506, 1.3186999559402466, 1.2340999841690063, 0.7096999883651733, -1.1782000064849854, 2.2534000873565674, 0.477400004863739, -0.9976000189781189, 1.2877999544143677, 1.7583999633789062, -1.2696000337600708, 2.5959999561309814, -0.6912000179290771, 0.9408000111579895, 1.6449999809265137, -1.9658000469207764, 1.3518999814987183, -1.4852999448776245, -1.4738999605178833, 1.4147000312805176, -2.1565001010894775, 0.46480000019073486, 2.294800043106079, 0.6607999801635742, 0.6200000047683716, -4.447999954223633, 1.044800043106079, -0.973800003528595, -4.124899864196777, 4.672500133514404, 0.21539999544620514, -0.9506999850273132, 4.975599765777588, -0.8098999857902527, 0.2705000042915344, -2.69569993019104, 0.9591000080108643, 3.0845000743865967, -3.5624001026153564, 1.355299949645996, 2.7090001106262207, -2.119999885559082, 1.7101000547409058, 3.4732000827789307, 4.736700057983398, 0.7721999883651733, 0.5737000107765198, 2.2588999271392822, 0.16019999980926514, -4.292900085449219, -2.414400100708008, -0.659500002861023, 0.3781999945640564, 1.6654000282287598, -0.6277999877929688, 2.2955000400543213, 1.2587000131607056, 0.2021999955177307, -2.8882999420166016, -2.9223999977111816, 0.28529998660087585, 3.822499990463257 ]

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

1,222.1464

null

PW91D

kJ/mol

null

1,177.867128

kJ/mol

MOPAC_3374/PM7_reference

Os2(C8H8)(CO)6

3,374

0

1

[O][C][Os]12([C][O])([C][O])C3[Os]2(C1[CH][CH]C=C[CH][CH]3)([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Os]12([C-2][O-])([C-2][O-])C3[CH-][CH-]C=C[CH-][CH-]C1[Os]32([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C1=C[CH][CH]C2[Os]3([C][O])([C][O])([C][O])C([CH][CH]1)[Os]23([C][O])([C][O])[C][O]

20240905

[ "UHF", "PM7" ]

Os2(C8H8)(CO)6 H=0 HR=REF

[ 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 ]

[ 76, 76, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 6, 6, 6, 8, 8, 8 ]

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

[ 0, 0, 0, 2.753200054168701, 0, 0, -1.5169999599456787, 1.1151000261306763, 0, -0.4641999900341034, -0.1467999964952469, -1.770400047302246, -1.0104000568389893, -1.5987999439239502, 0.4528999924659729, 1.8071000576019287, 2.4316999912261963, 3.706399917602539, 1.0490000247955322, 1.4318000078201294, 4.2006001472473145, 0.5583000183105469, 0.40549999475479126, 3.268399953842163, 2.251499891281128, 2.343400001525879, 2.3073999881744385, 1.343000054359436, 2.2255001068115234, 1.3142000436782837, 1.4598000049591064, 1.4773000478744507, 0.03779999911785126, 1.2935999631881714, -0.8812999725341797, 1.1892000436782837, 1.4326000213623047, -0.3474000096321106, 2.565700054168701, 2.156399965286255, 3.2672998905181885, 4.3028998374938965, 0.7361000180244446, 1.3743000030517578, 5.237199783325195, -0.5067999958992004, 0.45080000162124634, 3.0820000171661377, 3.3178000450134277, 2.2028000354766846, 2.1886000633239746, 0.3434000015258789, 2.6482999324798584, 1.50409996509552, 1.3828999996185303, 2.200700044631958, -0.8090000152587891, 1.3716000318527222, -1.9947999715805054, 1.229099988937378, 2.425100088119507, -0.507099986076355, 3.0167999267578125, -1.4270000457763672, -2.598599910736084, 0.8413000106811523, -0.6773999929428101, -0.3255999982357025, -2.911900043487549, -2.3631999492645264, 1.8860000371932983, 0.18359999358654022, 3.2370998859405518, -1.3274999856948853, -1.1734999418258667, 3.75600004196167, 1.3260999917984009, -1.0082000494003296, 4.274400234222412, -0.6392999887466431, 0.902999997138977, 3.464600086212158, -2.1301000118255615, -2.000699996948242, 4.1717000007629395, 2.233799934387207, -1.5805000066757202, 5.118299961090088, -0.9347000122070312, 1.6414999961853027 ]

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

0

null

REF

kJ/mol

null

-471.679056

kJ/mol

MOPAC_3375/PM7_reference

Osmium di-acetylacetonate dihydrate

3,375

0

1

CC1=CC([Os]2(O1)OC(=CC2(C)[O])C)(C)[O].O.O

3.1.0

CC1=CC(C)([O-])[Os]2(O1)OC(C)=CC2(C)[O-].O.O

2024.03.5

CC1=CC(C)([O])[Os]2(C(C)(C=C(C)O2)[O])O1.O.O

20240905

[ "PM7" ]

Osmium di-acetylacetonate dihydrate I=3.396 IR=PW91D H=-230.2 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, 30, 31, 32, 33, 34, 35 ]

[ 76, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9067000150680542, 0, 0, -0.5565000176429749, 0, -1.9665000438690186, -1.9026999473571777, -0.05959999933838844, -0.011500000022351742, 0.5640000104904175, -0.3517000079154968, 1.930400013923645, 3.943000078201294, 1.4050999879837036, 1.8828999996185303, 2.4946999549865723, 0.1193000003695488, 3.7428998947143555, 2.5322999954223633, 0.33399999141693115, -1.1818000078201294, 1.7139999866485596, 0.8690999746322632, -2.1059000492095947, 0.27140000462532043, 1.0110000371932983, -1.6897000074386597, 3.9779999256134033, 0.05689999833703041, -1.1684000492095947, -0.2851000130176544, 2.408400058746338, -1.9462000131607056, 1.983199954032898, 1.1845999956130981, -3.098099946975708, 4.426700115203857, 0.10859999805688858, -2.1698999404907227, 4.519800186157227, 0.7746999859809875, -0.5181999802589417, 4.190700054168701, -0.9429000020027161, -0.7483999729156494, 0.2849999964237213, 3.180299997329712, -1.4163000583648682, -1.3446999788284302, 2.496000051498413, -1.670199990272522, -0.22660000622272491, 2.6229000091552734, -3.0255000591278076, 1.8141000270843506, -0.0560000017285347, 3.07669997215271, 2.814199924468994, -0.7379000186920166, 4.0106000900268555, -2.5316998958587646, 0.017400000244379044, 1.2091000080108643, -1.731600046157837, 0.4092999994754791, 2.2179999351501465, -0.30300000309944153, 0.6826000213623047, 1.819599986076355, 3.3375000953674316, 1.0044000148773193, 1.2578999996185303, 3.615999937057495, 1.063099980354309, 2.728600025177002, 0.22169999778270721, 2.0085999965667725, 2.358299970626831, 0.20010000467300415, 1.9852999448776245, 3.461699962615967, 1.270400047302246, 2.201900005340576, 2.0833001136779785, -0.38769999146461487, 2.855600118637085, 2.0251998901367188, -2.000999927520752, 0.5236999988555908, 3.2520999908447266, -3.9626998901367188, -0.32910001277923584, 1.1440000534057617, -4.502200126647949, -0.06319999694824219, 2.063199996948242, -4.0970001220703125, -1.4112999439239502, 0.9672999978065491, -4.4532999992370605, 0.18029999732971191, 0.2946999967098236 ]

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

-963.1568

null

PW91D

kJ/mol

3.396

null

PW91D

eV

null

-1,184.607552

kJ/mol

MOPAC_3376/PM7_reference

Osmium pentacarbonyl

3,376

0

1

[O][C][Os]([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Os]([C][O])([C][O])([C][O])[C][O]

20240905

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

Osmium pentacarbonyl I=6.334 IR=PW91D H=-157.5 HR=PW91D

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

[ 76, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Os", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8977999687194824, 0, 0, -1.8982000350952148, 0, -0.0012000000569969416, 0.0010999999940395355, 0.04270000010728836, -1.8167999982833862, 0.0003000000142492354, -1.5973000526428223, 0.8668000102043152, 0.00019999999494757503, 1.5470999479293823, 0.9531000256538391, 3.0541000366210938, 0, -0.00009999999747378752, -3.054500102996826, 0, -0.002199999988079071, 0.003599999938160181, 0.0706000030040741, -2.9909000396728516, 0.002400000113993883, -2.629199981689453, 1.427299976348877, 0.002199999988079071, 2.546299934387207, 1.570199966430664 ]

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

-658.98

null

PW91D

kJ/mol

6.334

null

PW91D

eV

null

-522.284536

kJ/mol

MOPAC_3377/PM7_reference

Osmium(II) tris(ethylenediamine)

3,377

2

1

C1C[NH2][Os+2]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2

3.1.0

C1C[NH2+][Os]23([NH2+]1)([NH2+]CC[NH2+]2)[NH2+]CC[NH2+]3

2024.03.5

C1C[NH2][Os]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3

20240905

[ "CHARGE=2", "PM7" ]

Osmium(II) tris(ethylenediamine) I=11.011 IR=PW91D H=317.7 HR=PW91D

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

[ 76, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.080399990081787, 0, 0, 0.3610000014305115, 0, -2.0495998859405518, -0.32199999690055847, -2.0272998809814453, -0.3431999981403351, -2.080399990081787, -0.032499998807907104, -0.04259999841451645, -0.323199987411499, 0.03200000151991844, 2.0536000728607178, 0.28139999508857727, 2.0262999534606934, 0.3758000135421753, 1.8315000534057617, -0.2851000130176544, -2.4553000926971436, 2.734800100326538, 0.2897999882698059, -1.3772000074386597, -2.7125000953674316, -1.448799967765808, 0.009499999694526196, -1.7803000211715698, -2.4045000076293945, -0.7166000008583069, 0.3910999894142151, 2.404900074005127, 1.8773000240325928, -0.48579999804496765, 1.4486000537872314, 2.6677000522613525, 1.9670000076293945, -1.3805999755859375, -2.5659000873565674, 2.864500045776367, 1.3858000040054321, -1.4890999794006348, -2.8552000522613525, -1.738700032234192, 1.0707000494003296, -1.8973000049591064, -2.3373000621795654, -1.8177000284194946, 1.454699993133545, 2.341099977493286, 2.186199903488159, -1.555899977684021, 1.7374999523162842, 2.6229000091552734, -0.20319999754428864, 1.4315999746322632, 3.7446000576019287, 2.046600103378296, 0.1662999987602234, -3.4504001140594482, 0.07769999653100967, 3.463099956512451, 2.0264999866485596, 3.7530999183654785, -0.1590999960899353, -1.4168000221252441, -3.723599910736084, -1.4325000047683716, -0.4569999873638153, -1.9833999872207642, -3.4630000591278076, -0.43700000643730164, 2.5541000366210938, 0.6642000079154968, 0.6664999723434448, -0.21130000054836273, -0.6665999889373779, -2.63070011138916, -2.5780999660491943, 0.5109999775886536, 0.7099999785423279, 0.2711000144481659, -2.4818999767303467, -1.0856000185012817, -1.1523000001907349, -0.5109000205993652, 2.41129994392395, 1.1175999641418457, 2.4807000160217285, -0.0763000026345253, 2.4795000553131104, -0.925000011920929, 0.301800012588501, -0.5073000192642212, 2.614300012588501, 0.004000000189989805, 0.12960000336170197, 0.9239000082015991, -2.495300054550171, -0.0957999974489212, -2.614500045776367, 0.4993000030517578, -2.468600034713745, 0.4074999988079071, -0.9151999950408936, 0.4668999910354614, -0.40799999237060547, 2.590399980545044 ]

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

1,329.2568

null

PW91D

kJ/mol

11.011

null

PW91D

eV

null

1,547.088392

kJ/mol

MOPAC_3378/PM7_reference

Osmium(III) tribromide

3,378

0

2

Br[Os](Br)Br

3.1.0

Br[Os](Br)Br

2024.03.5

Br[Os](Br)Br

20240905

[ "UHF", "PM7" ]

Osmium(III) tribromide H=46.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 35, 35, 35 ]

[ "Os", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.452199935913086, 0, 0, -0.5329999923706055, 0, -2.3940000534057617, -0.5192000269889832, -2.308300018310547, 0.6513000130653381 ]

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

192.464

null

PW91D

kJ/mol

null

231.023744

kJ/mol

MOPAC_3379/PM7_reference

Osmium(III) trichloride

3,379

0

4

Cl[Os](Cl)Cl

3.1.0

Cl[Os](Cl)Cl

2024.03.5

Cl[Os](Cl)Cl

20240905

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

Osmium(III) trichloride H=26.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 17, 17, 17 ]

[ "Os", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2755000591278076, 0, 0, -0.38519999384880066, 0, -2.2950000762939453, -0.3440999984741211, -0.147599995136261, 2.2985000610351562 ]

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

108.784

null

PW91D

kJ/mol

null

114.562104

kJ/mol

MOPAC_3380/PM7_reference

Osmium(III) triiodide

3,380

0

2

I[Os](I)I

3.1.0

I[Os](I)I

2024.03.5

I[Os](I)I

20240905

[ "UHF", "RELSCF=10", "PM7" ]

Osmium(III) triiodide H=83.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 53, 53, 53 ]

[ "Os", "I", "I", "I" ]

[ 0, 0, 0, 2.680299997329712, 0, 0, -0.499099999666214, 0, -2.6331000328063965, -0.5077000260353088, -2.559299945831299, 0.6075000166893005 ]

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

349.364

null

PW91D

kJ/mol

null

367.434696

kJ/mol

MOPAC_3381/PM7_reference

Osmium(IV) oxide dibromide

3,381

0

1

Br[Os](=O)Br

3.1.0

O=[Os](Br)Br

2024.03.5

O=[Os](Br)Br

20240905

[ "PM7" ]

Osmium(IV) oxide dibromide I=2.845 IR=PW91D D=0.888 DR=PW91D H=16.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 8, 35, 35 ]

[ "Os", "O", "Br", "Br" ]

[ 0, 0, 0, 1.6861000061035156, 0, 0, -1.7659000158309937, 0, -1.6651999950408936, -1.6836999654769897, 0.011699999682605267, 1.748900055885315 ]

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

69.4544

null

PW91D

kJ/mol

2.845

null

PW91D

eV

null

0.888

PW91D

D

66.362424

kJ/mol

MOPAC_3382/PM7_reference

Osmium(IV) oxide dichloride

3,382

0

1

Cl[Os](=O)Cl

3.1.0

O=[Os](Cl)Cl

2024.03.5

O=[Os](Cl)Cl

20240905

[ "PM7" ]

Osmium(IV) oxide dichloride I=3.024 IR=PW91D D=0.346 DR=PW91D H=3.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 8, 17, 17 ]

[ "Os", "O", "Cl", "Cl" ]

[ 0, 0, 0, 1.6819000244140625, 0, 0, -1.6104999780654907, 0, -1.6018999814987183, -1.4642000198364258, -0.00430000014603138, 1.7354999780654907 ]

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

15.8992

null

PW91D

kJ/mol

3.024

null

PW91D

eV

null

0.346

PW91D

D

0.790776

kJ/mol

MOPAC_3383/PM7_reference

Osmium(IV) oxide difluoride

3,383

0

1

F[Os](=O)F

3.1.0

O=[Os](F)F

2024.03.5

O=[Os](F)F

20240905

[ "PM7" ]

Osmium(IV) oxide difluoride I=6.589 IR=PW91D D=0.485 DR=PW91D H=-58.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 8, 9, 9 ]

[ "Os", "O", "F", "F" ]

[ 0, 0, 0, 1.6563999652862549, 0, 0, -1.5252000093460083, 0, -1.0393999814987183, -1.4842000007629395, -0.00019999999494757503, 1.1031999588012695 ]

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

-246.4376

null

PW91D

kJ/mol

6.589

null

PW91D

eV

null

0.485

PW91D

D

-175.928832

kJ/mol

MOPAC_3384/PM7_reference

Osmium(IV) oxide diiodide

3,384

0

1

I[Os](=O)I

3.1.0

O=[Os](I)I

2024.03.5

O=[Os](I)I

20240905

[ "PM7" ]

Osmium(IV) oxide diiodide I=5.8 IR=PW91D D=1.331 DR=PW91D H=43.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 76, 8, 53, 53 ]

[ "Os", "O", "I", "I" ]

[ 0, 0, 0, 1.6878999471664429, 0, 0, -1.8672000169754028, 0, -1.923200011253357, -1.8539999723434448, 0.0348999984562397, 1.9354000091552734 ]

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

180.7488

null

PW91D

kJ/mol

5.8

null

PW91D

eV

null

1.331

PW91D

D

231.910752

kJ/mol

MOPAC_3385/PM7_reference

Osmium, atom

3,385

0

5

[Os]

3.1.0

[Os]

2024.03.5

[Os]

20240905

[ "OPEN(8,6)", "MS=2", "ALLVECS", "MECI", "PM7" ]

Osmium, atom H=188.0 HR=CRC

[ 1 ]

[ 76 ]

[ "Os" ]

[ 0, 0, 0 ]

[]

786.592

null

CRC

kJ/mol

null

786.592

kJ/mol

MOPAC_3386/PM7_reference

Osmium, cation

3,386

1

4

[Os+]

3.1.0

[Os]

2024.03.5

[Os]

20240905

[ "OPEN(7,6)", "MS=1.5", "ALLVECS", "MECI", "CHARGE=1", "PM7" ]

Osmium, cation H=375.0 HR=NIST

[ 1 ]

[ 76 ]

[ "Os" ]

[ 0, 0, 0 ]

[]

1,569

null

NIST

kJ/mol

null

1,212.276344

kJ/mol

MOPAC_3387/PM7_reference

Osmocene

3,387

0

1

[CH]1C=CC=C1.[Os]C1[CH]C=C[CH]1

3.1.0

[Os]C1[CH-]C=C[CH-]1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=C[CH]C([CH]1)[Os]

20240905

[ "PM7" ]

Osmocene H=87.07 HR=NIST I=4.614 IR=PW91D

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

[ 76, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1231000423431396, 0, 0, 1.6283999681472778, 0, 1.3652000427246094, 0.8245000243186951, -1.1943999528884888, 1.552299976348877, 0.8230000138282776, -1.934399962425232, 0.3028999865055084, 1.625499963760376, -1.1964999437332153, -0.6567000150680542, 2.8958001136779785, 0.6509000062942505, -0.3862999975681305, 1.975000023841858, 0.6513000130653381, 2.1563000679016113, 0.47769999504089355, -1.573099970817566, 2.504300117492676, 0.47620001435279846, -2.9512999057769775, 0.17790000140666962, 1.9711999893188477, -1.5777000188827515, -1.6081000566482544, -0.6886000037193298, 1.6658999919891357, -1.1226999759674072, -1.2490999698638916, 0.43880000710487366, -1.6603000164031982, -2.0248000621795654, -0.19779999554157257, -0.6104999780654907, -1.94350004196167, 0.6359000205993652, 0.5759000182151794, -1.1174999475479126, 1.787500023841858, 0.25920000672340393, -0.22470000386238098, 2.4500999450683594, -1.705899953842163, -1.2698999643325806, 0.1656000018119812, -2.7067999839782715, -2.714200019836426, -1.0192999839782715, -0.7515000104904175, -2.5625998973846436, 0.53329998254776, 1.4570000171661377, -1.0242999792099, 2.677500009536743, 0.8669000267982483 ]

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

364.30088

null

NIST

kJ/mol

4.614

null

PW91D

eV

null

335.32668

kJ/mol

MOPAC_3388/PM7_reference

Oxacyclododecan-2-one

3,388

0

1

O=C1CCCCCCCCCCO1

3.1.0

O=C1CCCCCCCCCCO1

2024.03.5

C1CCCCCOC(=O)CCCC1

20240905

[ "PM7" ]

Oxacyclododecan-2-one H=-123.6 HR=NIST

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

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

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

[ 0.05950000137090683, -0.17329999804496765, -0.026399999856948853, 1.2023999691009521, -0.6754999756813049, 0.805899977684021, 2.5195000171661377, -0.04740000143647194, 0.33399999141693115, 2.6113998889923096, 1.4559999704360962, 0.638700008392334, 2.1977999210357666, 2.3022000789642334, -0.5717999935150146, 2.38100004196167, 3.8041999340057373, -0.323199987411499, 1.3519999980926514, 4.406000137329102, 0.6452000141143799, -0.09200000017881393, 4.318600177764893, 0.120899997651577, -0.8611000180244446, 3.1312999725341797, 0.724399983882904, -1.6121000051498413, 2.3252999782562256, -0.3422999978065491, -2.029900074005127, 0.9595999717712402, 0.20270000398159027, -0.9132000207901001, 0.2985999882221222, 0.7950000166893005, -0.04919999837875366, -0.18649999797344208, -1.2246999740600586, 1.0336999893188477, -0.4672999978065491, 1.8835999965667725, 1.2497999668121338, -1.7822999954223633, 0.713699996471405, 3.362600088119507, -0.5748000144958496, 0.8219000101089478, 2.6466000080108643, -0.22660000622272491, -0.7538999915122986, 1.9825999736785889, 1.7130999565124512, 1.511299967765808, 3.6461000442504883, 1.715000033378601, 0.933899998664856, 2.7934000492095947, 2.0035998821258545, -1.4565000534057617, 1.1444000005722046, 2.08870005607605, -0.84170001745224, 3.400599956512451, 3.9921998977661133, 0.06539999693632126, 2.3292999267578125, 4.340000152587891, -1.2914999723434448, 1.4354000091552734, 3.9175000190734863, 1.6330000162124634, 1.6138999462127686, 5.46750020980835, 0.8238000273704529, -0.626800000667572, 5.258500099182129, 0.3506999909877777, -0.08229999989271164, 4.256199836730957, -0.983299970626831, -0.16009999811649323, 2.4588000774383545, 1.261199951171875, -1.5662000179290771, 3.488100051879883, 1.4966000318527222, -2.4995999336242676, 2.8805999755859375, -0.695900022983551, -0.9704999923706055, 2.179500102996826, -1.2371000051498413, -2.7207999229431152, 1.0358999967575073, 1.0628000497817993, -2.4647998809814453, 0.31450000405311584, -0.5812000036239624 ]

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

-517.1424

null

NIST

kJ/mol

null

-533.706856

kJ/mol

MOPAC_3389/PM7_reference

Oxalamide

3,389

0

1

NC(=O)C(=O)N

3.1.0

NC(=O)C(N)=O

2024.03.5

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

20240905

[ "PM7" ]

Oxalamide H=-92.52 HR=NIST

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

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

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

[ 0, 0, 0, 1.3645000457763672, 0, 0, 2.0114998817443848, 0, 1.394700050354004, 3.375999927520752, -0.00139999995008111, 1.392799973487854, 1.3476999998092651, 0.0013000000035390258, 2.4105000495910645, 2.028700113296509, 0, -1.0154999494552612, -0.5209000110626221, 0.0005000000237487257, 0.8590999841690063, -0.5138999819755554, 0.00019999999494757503, -0.8583999872207642, 3.8970999717712402, -0.002099999925121665, 0.5338000059127808, 3.8898000717163086, -0.0010999999940395355, 2.2516000270843506 ]

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

-387.10368

null

NIST

kJ/mol

null

-364.78204

kJ/mol

MOPAC_3390/PM7_reference

Oxalic acid

3,390

0

1

OC(=O)C(=O)O

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Oxalic acid H=-175.0 HR=C&P1970 I=11.2 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.1984000205993652, 0, 0, 2.0364999771118164, 0, 1.2878999710083008, 3.2351999282836914, 0.00009999999747378752, 1.2872999906539917, 1.336400032043457, -0.00019999999494757503, 2.4326999187469482, 1.8986999988555908, 0.00019999999494757503, -1.1448999643325806, 0.3449999988079071, -0.0003000000142492354, 2.2987000942230225, 2.890000104904175, 0.00019999999494757503, -1.0095000267028809 ]

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

-732.2

null

C&P1970

kJ/mol

11.2

null

LLNBS82

eV

null

-667.565568

kJ/mol

MOPAC_3391/PM7_reference

Oxalone

3,391

0

1

c1ncco1

3.1.0

c1cocn1

2024.03.5

C1=COC=N1

20240905

[ "PM7" ]

Oxalone H=-3.71 HR=NIST

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

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

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

[ 0, 0, 0, 1.3131999969482422, 0, 0, 1.830399990081787, 0, 1.288599967956543, 0.7311000227928162, 0.00009999999747378752, 2.125200033187866, -0.40049999952316284, 0, 1.3499000072479248, 0.9693999886512756, 0.0003000000142492354, 3.1610000133514404, -1.4428999423980713, 0.00009999999747378752, 1.6057000160217285, 2.0369999408721924, 0, -0.7875999808311462 ]

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

-15.52264

null

NIST

kJ/mol

null

1.581552

kJ/mol

MOPAC_3392/PM7_reference

Oxalyl chloride

3,392

0

1

ClC(=O)C(=O)Cl

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Oxalyl chloride H=-80.25 HR=NIST

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

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

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

[ 0, 0, 0, 1.513100028038025, 0, 0, 2.1582000255584717, 0, 1.6088000535964966, -0.6442999839782715, -0.02239999920129776, -1.6090999841690063, -0.7146999835968018, 0.01360000018030405, 0.9448999762535095, 2.2267000675201416, 0.000699999975040555, -0.945900022983551 ]

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

-335.766

null

NIST

kJ/mol

null

-317.929608

kJ/mol

MOPAC_3393/PM7_reference

Oxamic acid

3,393

0

1

OC(=O)C(=O)N

3.1.0

NC(=O)C(=O)O

2024.03.5

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

20240905

[ "PM7" ]

Oxamic acid H=-132 HR=NIST

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

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

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

[ 0, 0, 0, 1.3724000453948975, 0, 0, 1.961899995803833, 0, 1.4121999740600586, 3.3011999130249023, -0.003100000089034438, 1.3831000328063965, 2.027400016784668, 0.00009999999747378752, -1.0125999450683594, 1.3250000476837158, 0.002899999963119626, 2.433500051498413, -0.5350000262260437, 0.0003000000142492354, 0.8478000164031982, -0.5041999816894531, 0.0003000000142492354, -0.8652999997138977, 3.7114999294281006, -0.002899999963119626, 2.29259991645813 ]

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

-552.288

null

NIST

kJ/mol

null

-522.966528

kJ/mol

MOPAC_3394/PM7_reference

Oxygen (Singlet)

3,394

0

1

O=O

3.1.0

O=O

2024.03.5

O=O

20240905

[ "PM7" ]

Oxygen (Singlet) H=22.0 HR=GH1950

[ 1, 2 ]

[ 8, 8 ]

[ "O", "O" ]

[ 0, 0, 0, 1.1342999935150146, 0, 0 ]

[ 1, 2, 2 ]

92.048

null

GH1950

kJ/mol

null

107.415832

kJ/mol

MOPAC_3395/PM7_reference

Oxygen (Triplet)

3,395

0

3

O=O

3.1.0

O=O

2024.03.5

O=O

20240905

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

Oxygen (Triplet) H=0 HR=ELEMENT

[ 1, 2 ]

[ 8, 8 ]

[ "O", "O" ]

[ 0, 0, 0, 1.1324000358581543, 0, 0 ]

[ 1, 2, 2 ]

0

null

ELEMENT

kJ/mol

null

-35.547264

kJ/mol

MOPAC_3396/PM7_reference

Oxygen, atom

3,396

0

3

[O]

3.1.0

[O-2]

2024.03.5

[O]

20240905

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

Oxygen, atom H=59.559 HR=CRC

[ 1 ]

[ 8 ]

[ "O" ]

[ 0, 0, 0 ]

[]

249.194856

null

CRC

kJ/mol

null

249.194856

kJ/mol

MOPAC_3397/PM7_reference

Ozone

3,397

0

1

[O]O[O]

3.1.0

[O-]O[O-]

2024.03.5

[O]O[O]

20240905

[ "SYMMETRY", "PM7" ]

Ozone D=0.53 I=12.75 H=34.1 HR=JANAF86 DR=NLM1967 IR=CCG1970 HWT=0.5

[ 1, 2, 3 ]

[ 8, 8, 8 ]

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

[ 0, 0, 0, 1.1799999475479126, 0, 0, 1.892300009727478, 0, 0.9406999945640564 ]

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

142.6744

null

JANAF86

kJ/mol

12.75

null

CCG1970

eV

null

0.53

NLM1967

D

144.486072

kJ/mol

MOPAC_3398/PM7_reference

p-Amino phenol

3,398

0

1

Nc1ccc(cc1)O

3.1.0

Nc1ccc(O)cc1

2024.03.5

C1=CC(=CC=C1N)O

20240905

[ "PM7" ]

p-Amino phenol H=-21.6 HR=NIST

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

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

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

[ -0.003700000001117587, 0.002400000113993883, 0.033799998462200165, 1.3602999448776245, -0.00139999995008111, 0.0203000009059906, 2.1194000244140625, 1.1670000553131104, 0.015200000256299973, 3.5067999362945557, 1.0637999773025513, -0.00800000037997961, 4.114799976348877, -0.20200000703334808, -0.02290000021457672, 3.3273000717163086, -1.3703999519348145, -0.013399999588727951, 1.9452999830245972, -1.2726000547409058, 0.009399999864399433, 5.513800144195557, -0.3070000112056732, 0.03700000047683716, -0.36890000104904175, 0.916700005531311, 0.058400001376867294, 1.6438000202178955, 2.142899990081787, 0.029999999329447746, 4.117099761962891, 1.9627000093460083, -0.003100000089034438, 3.802999973297119, -2.3478000164031982, -0.01209999993443489, 1.3118000030517578, -2.1572999954223633, 0.019899999722838402, 5.918799877166748, -1.176900029182434, -0.24609999358654022, 6.0441999435424805, 0.49230000376701355, -0.24629999697208405 ]

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

-90.3744

null

NIST

kJ/mol

null

-90.211224

kJ/mol

MOPAC_3399/PM7_reference

p-Aminobenzoic acid

3,399

0

1

OC(=O)c1ccc(cc1)N

3.1.0

Nc1ccc(C(=O)O)cc1

2024.03.5

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

20240905

[ "PM7" ]

p-Aminobenzoic acid H=-70.24 HR=NIST

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

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

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

[ 0, 0, 0, 1.4138000011444092, 0, 0, 2.0945000648498535, 0, 1.205199956893921, 1.3904000520706177, 0.00039999998989515007, 2.4154000282287598, -0.011900000274181366, 0.000699999975040555, 2.4144999980926514, -0.7121999859809875, 0.00039999998989515007, 1.2218999862670898, -0.6859999895095825, -0.000699999975040555, -1.1928999423980713, 2.076200008392334, 0.00039999998989515007, 3.7016000747680664, 3.434299945831299, -0.00009999999747378752, 3.5604000091552734, 1.5946999788284302, 0.0008999999845400453, 4.808499813079834, 3.1893999576568604, -0.00019999999494757503, 1.215399980545044, -0.5476999878883362, 0.0012000000569969416, 3.370300054550171, -1.7965999841690063, 0.000699999975040555, 1.2209999561309814, -1.6800999641418457, -0.0006000000284984708, -1.2165000438690186, -0.20679999887943268, -0.00139999995008111, -2.063999891281128, 1.958400011062622, -0.00019999999494757503, -0.9375, 3.908799886703491, -0.00009999999747378752, 4.4268999099731445 ]

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

-293.88416

null

NIST

kJ/mol

null

-294.842296

kJ/mol

MOPAC_3400/PM7_reference

p-Benzoquinone

3,400

0

1

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

3.1.0

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

2024.03.5

C1=CC(=O)C=CC1=O

20240905

[ "PM7" ]

p-Benzoquinone HR=C&P1970 H=-29.3

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

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

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

[ 0, 0, 0, 1.486899971961975, 0, 0, 2.1821000576019287, 0, 1.1395000219345093, 1.502500057220459, 0, 2.4614999294281006, 0.015799999237060547, 0, 2.4612998962402344, -0.6800000071525574, 0, 1.3219000101089478, -0.6287000179290771, 0, -1.0303000211715698, -0.4510999917984009, 0, 3.4482998847961426, 1.9523999691009521, 0, -0.987500011920929, -1.7711000442504883, 0, 1.284999966621399, 3.2732999324798584, 0, 1.1757999658584595, 2.131200075149536, 0, 3.4918999671936035 ]

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

-122.5912

null

C&P1970

kJ/mol

null

-118.708448

kJ/mol