molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2901/PM7_reference

Magnesium hydride hydrosulfide

2,901

0

1

[MgH]S

3.1.0

[MgH]S

2024.03.5

[MgH]S

20240905

[ "GEO-OK", "PM7" ]

Magnesium hydride hydrosulfide H=5.0 HR=GPSS1993

[ 1, 2, 3, 4 ]

[ 12, 1, 16, 1 ]

[ "Mg", "H", "S", "H" ]

[ 0, 0, 0, 1.6800999641418457, 0, 0, -2.1278998851776123, 0, 0, -2.449700117111206, 0, -1.3033000230789185 ]

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

20.92

null

GPSS1993

kJ/mol

null

-37.73968

kJ/mol

MOPAC_2902/PM7_reference

Magnesium hydride hydroxide

2,902

0

1

O[MgH]

3.1.0

O[MgH]

2024.03.5

O[MgH]

20240905

[ "GEO-OK", "PM7" ]

Magnesium hydride hydroxide H=-43.5 HR=GPSS1993

[ 1, 2, 3, 4 ]

[ 12, 1, 8, 1 ]

[ "Mg", "H", "O", "H" ]

[ 0, 0, 0, 1.6735999584197998, 0, 0, -1.7272000312805176, 0, 0, -2.595400094985962, 0, 0 ]

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

-182.004

null

GPSS1993

kJ/mol

null

-235.37092

kJ/mol

MOPAC_2903/PM7_reference

Magnesium hydrosulfide hydroxide

2,903

0

1

O[Mg]S

3.1.0

O[Mg]S

2024.03.5

O[Mg]S

20240905

[ "GEO-OK", "PM7" ]

Magnesium hydrosulfide hydroxide H=-76.2 HR=GPSS1993

[ 1, 2, 3, 4, 5 ]

[ 12, 16, 1, 8, 1 ]

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

[ 0, 0, 0, 2.077699899673462, 0, 0, 2.3454999923706055, 1.3166999816894531, 0, -1.6955000162124634, 0.024700000882148743, -0.00009999999747378752, -2.5653998851776123, -0.008500000461935997, -0.00009999999747378752 ]

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

-318.8208

null

GPSS1993

kJ/mol

null

-353.962216

kJ/mol

MOPAC_2904/PM7_reference

Magnesium hydroxide

2,904

0

2

O[Mg]

3.1.0

O[MgH2-]

2024.03.5

O[Mg]

20240905

[ "PM7" ]

Magnesium hydroxide H=-22 HR=OTMF1989

[ 1, 2, 3 ]

[ 12, 8, 1 ]

[ "Mg", "O", "H" ]

[ 0, 0, 0, 1.7318999767303467, 0, 0, 2.599299907684326, 0, 0.019500000402331352 ]

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

-92.048

null

OTMF1989

kJ/mol

null

-85.26992

kJ/mol

MOPAC_2905/PM7_reference

Magnesium oxide

2,905

0

1

O=[Mg]

3.1.0

O=[Mg]

2024.03.5

O=[Mg]

20240905

[ "GEO-OK", "PM7" ]

Magnesium oxide H=34.0 HR=PW91D

[ 1, 2 ]

[ 12, 8 ]

[ "Mg", "O" ]

[ 0, 0, 0, 1.527400016784668, 0, 0 ]

[ 1, 2, 2 ]

142.256

null

PW91D

kJ/mol

null

128.695656

kJ/mol

MOPAC_2906/PM7_reference

Magnesium sulfide

2,906

0

1

[Mg]=S

3.1.0

[Mg]=S

2024.03.5

[Mg]=S

20240905

[ "GEO-OK", "PM7" ]

Magnesium sulfide H=42.4 HR=PW91D

[ 1, 2 ]

[ 12, 16 ]

[ "Mg", "S" ]

[ 0, 0, 0, 1.8593000173568726, 0, 0 ]

[ 1, 2, 2 ]

177.4016

null

PW91D

kJ/mol

null

127.31912

kJ/mol

MOPAC_2907/PM7_reference

Magnesium, 1P(u) 3s(1)3p(1)

2,907

0

1

[Mg]

3.1.0

[MgH4-2]

2024.03.5

[Mg]

20240905

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

Magnesium, 1P(u) 3s(1)3p(1) H=100.21 HR=NIST ROOT=1,1,P(U)

[ 1 ]

[ 12 ]

[ "Mg" ]

[ 0, 0, 0 ]

[]

419.27864

null

NIST

kJ/mol

null

115.281752

kJ/mol

MOPAC_2908/PM7_reference

Magnesium, cation

2,908

1

2

[Mg+]

3.1.0

[MgH4-2]

2024.03.5

[Mg]

20240905

[ "CHARGE=1", "PM7" ]

Magnesium, cation H=211.33 HR=NIST

[ 1 ]

[ 12 ]

[ "Mg" ]

[ 0, 0, 0 ]

[]

884.20472

null

NIST

kJ/mol

null

858.314128

kJ/mol

MOPAC_2909/PM7_reference

Magnesium, dication

2,909

2

1

[Mg+2]

3.1.0

[MgH4-2]

2024.03.5

[Mg]

20240905

[ "CHARGE=2", "PM7" ]

Magnesium, dication H=561.3 HR=NIST

[ 1 ]

[ 12 ]

[ "Mg" ]

[ 0, 0, 0 ]

[]

2,348.4792

null

NIST

kJ/mol

null

2,291.957544

kJ/mol

MOPAC_2910/PM7_reference

Maleic anhydride

2,910

0

1

O=C1C=CC(=O)O1

3.1.0

O=C1C=CC(=O)O1

2024.03.5

C1=CC(=O)OC1=O

20240905

[ "PM7" ]

Maleic anhydride H=-95.2 HR=C&P1970 I=10.84 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.3370000123977661, 0, 0, 1.8122999668121338, 0, 1.4239000082015991, -0.47429999709129333, 0, 1.4242000579833984, 0.6686000227928162, 0, 2.2388999462127686, 2.8970999717712402, -0.00009999999747378752, 1.9072999954223633, -1.5601999759674072, -0.00009999999747378752, 1.9055999517440796, -0.7013999819755554, 0, -0.8167999982833862, 2.037899971008301, 0.00009999999747378752, -0.8173999786376953 ]

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

-398.3168

null

C&P1970

kJ/mol

10.84

null

LLNBS82

eV

null

-344.88712

kJ/mol

MOPAC_2911/PM7_reference

Manganese (IV) dioxide, anion

2,911

-1

1

[Mn-](=O)[O]

3.1.0

O=[Mn][O-]

2024.03.5

O=[Mn][O]

20240905

[ "CHARGE=-1", "SHIFT=5", "SYMMETRY", "PM7" ]

Manganese (IV) dioxide, anion HR=NIST H=-62.1

[ 1, 2, 3 ]

[ 25, 8, 8 ]

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

[ 0, 0, 0, 1.6319999694824219, 0, 0, -1.1431000232696533, 0, -1.1647000312805176 ]

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

-259.8264

null

NIST

kJ/mol

null

-79.885112

kJ/mol

MOPAC_2912/PM7_reference

Manganese (V) trioxide

2,912

-1

1

[O][Mn-](=O)[O]

3.1.0

O=[Mn]([O-])[O-]

2024.03.5

O=[Mn]([O])[O]

20240905

[ "CHARGE=-1", "SHIFT=5", "SYMMETRY", "PM7" ]

Manganese (V) trioxide HR=NIST H=-127.1

[ 1, 2, 3, 4 ]

[ 25, 8, 8, 8 ]

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

[ 0, 0, 0, 1.615399956703186, 0, 0, -0.807699978351593, 0, -1.3990000486373901, -0.807699978351593, 0, 1.3990000486373901 ]

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

-531.7864

null

NIST

kJ/mol

null

-381.18332

kJ/mol

MOPAC_2913/PM7_reference

Manganese hexacarbonyl, cation

2,913

1

[O][C][Mn+]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=1", "PM7" ]

Manganese hexacarbonyl, cation I=12.16 IR=PW91D H=-49.7 HR=PW91D

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

[ 25, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8 ]

[ "Mn", "C", "O", "C", "O", "C", "O", "C", "O", "C", "O", "C", "O" ]

[ 0, 0, 0, 1.892899990081787, 0, 0, 3.0318000316619873, 0, 0.001500000013038516, -1.892899990081787, 0, 0.00009999999747378752, -3.0318000316619873, 0, -0.0010999999940395355, 0.00009999999747378752, -1.6418999433517456, -0.9417999982833862, 0.0008999999845400453, -2.6284000873565674, -1.5111000537872314, -0.0003000000142492354, 1.6434999704360962, 0.9391000270843506, -0.001500000013038516, 2.6331000328063965, 1.503000020980835, 0.0003000000142492354, 0.939300000667572, -1.643399953842163, 0.0017000000225380063, 1.5044000148773193, -2.632200002670288, -0.00039999998989515007, -0.9397000074386597, 1.6432000398635864, -0.0017999999690800905, -1.5062999725341797, 2.631200075149536 ]

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

-207.9448

null

PW91D

kJ/mol

12.16

null

PW91D

eV

null

-245.906232

kJ/mol

MOPAC_2914/PM7_reference

Manganese(I) bromide

2,914

0

1

[Mn]Br

3.1.0

[Mn]Br

2024.03.5

[Mn]Br

20240905

[ "PM7" ]

Manganese(I) bromide I=4.685 IR=PW91D D=4.294 DR=PW91D

[ 1, 2 ]

[ 35, 25 ]

[ "Br", "Mn" ]

[ 0, 0, 0, 2.3238000869750977, 0, 0 ]

[ 1, 2, 1 ]

null

4.685

null

PW91D

eV

null

4.294

PW91D

D

491.297832

kJ/mol

MOPAC_2915/PM7_reference

Manganese(I) chloride

2,915

0

1

Cl[Mn]

3.1.0

Cl[Mn]

2024.03.5

Cl[Mn]

20240905

[ "PM7" ]

Manganese(I) chloride I=4.754 IR=PW91D D=4.563 DR=PW91D

[ 1, 2 ]

[ 17, 25 ]

[ "Cl", "Mn" ]

[ 0, 0, 0, 2.231800079345703, 0, 0 ]

[ 1, 2, 1 ]

null

4.754

null

PW91D

eV

null

4.563

PW91D

D

598.048408

kJ/mol

MOPAC_2916/PM7_reference

Manganese(I) fluoride

2,916

0

1

F[Mn]

3.1.0

F[Mn]

2024.03.5

F[Mn]

20240905

[ "PM7" ]

Manganese(I) fluoride I=4.675 IR=PW91D D=4.38 DR=PW91D

[ 1, 2 ]

[ 9, 25 ]

[ "F", "Mn" ]

[ 0, 0, 0, 1.3122999668121338, 0, 0 ]

[ 1, 2, 1 ]

null

4.675

null

PW91D

eV

null

4.38

PW91D

D

-34.518

kJ/mol

MOPAC_2917/PM7_reference

Manganese(I) iodide

2,917

0

1

[Mn]I

3.1.0

[Mn]I

2024.03.5

[Mn]I

20240905

[ "PM7" ]

Manganese(I) iodide I=4.656 IR=PW91D D=4.246 DR=PW91D

[ 1, 2 ]

[ 53, 25 ]

[ "I", "Mn" ]

[ 0, 0, 0, 2.3183999061584473, 0, 0 ]

[ 1, 2, 1 ]

null

4.656

null

PW91D

eV

null

4.246

PW91D

D

381.584984

kJ/mol

MOPAC_2918/PM7_reference

Manganese(II) oxide

2,918

0

2

O=[Mn]

3.1.0

O=[Mn]

2024.03.5

O=[Mn]

20240905

[ "PULAY", "PM7" ]

Manganese(II) oxide I=5.075 IR=PW91D D=3.819 DR=PW91D

[ 1, 2 ]

[ 8, 25 ]

[ "O", "Mn" ]

[ 0, 0, 0, 1.6298999786376953, 0, 0 ]

[ 1, 2, 2 ]

null

5.075

null

PW91D

eV

null

3.819

PW91D

D

286.675128

kJ/mol

MOPAC_2919/PM7_reference

Manganese(II) sulfide

2,919

0

2

[S]#[Mn]

3.1.0

[S+]#[Mn]

2024.03.5

[S]#[Mn]

20240905

[ "PULAY", "PM7" ]

Manganese(II) sulfide I=5.194 IR=PW91D D=4.223 DR=PW91D

[ 1, 2 ]

[ 16, 25 ]

[ "S", "Mn" ]

[ 0, 0, 0, 2.183000087738037, 0, 0 ]

[ 1, 2, 3 ]

null

5.194

null

PW91D

eV

null

4.223

PW91D

D

338.376816

kJ/mol

MOPAC_2920/PM7_reference

Manganese(III) nitride

2,920

0

1

N#[Mn]

3.1.0

N#[Mn]

2024.03.5

N#[Mn]

20240905

[ "PM7" ]

Manganese(III) nitride I=4.799 IR=PW91D D=2.606 DR=PW91D

[ 1, 2 ]

[ 7, 25 ]

[ "N", "Mn" ]

[ 0, 0, 0, 1.5781999826431274, 0, 0 ]

[ 1, 2, 3 ]

null

4.799

null

PW91D

eV

null

2.606

PW91D

D

543.673144

kJ/mol

MOPAC_2921/PM7_reference

Manganese(III) phosphide

2,921

0

3

[P][Mn]

3.1.0

[P-2][Mn]

2024.03.5

[P][Mn]

20240905

[ "RELSCF=0.1", "UHF", "TRIPLET", "PULAY", "PM7" ]

Manganese(III) phosphide I=4.645 IR=PW91D D=2.539 DR=PW91D

[ 1, 2 ]

[ 15, 25 ]

[ "P", "Mn" ]

[ 0, 0, 0, 2.8503000736236572, 0, 0 ]

[ 1, 2, 1 ]

null

4.645

null

PW91D

eV

null

2.539

PW91D

D

608.85568

kJ/mol

MOPAC_2922/PM7_reference

Manganese(IV) oxide dibromide

2,922

0

2

Br[Mn](=O)Br

3.1.0

O=[Mn](Br)Br

2024.03.5

O=[Mn](Br)Br

20240905

[ "PM7" ]

Manganese(IV) oxide dibromide H=-37.0 HR=PW91D I=6.495 IR=PW91D D=0.509 DR=PW91D

[ 1, 2, 3, 4 ]

[ 25, 8, 35, 35 ]

[ "Mn", "O", "Br", "Br" ]

[ 0, 0, 0, 1.5673999786376953, 0, 0, -0.9039999842643738, 0, -2.0488998889923096, -0.902899980545044, -0.00009999999747378752, 2.0494000911712646 ]

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

-154.808

null

PW91D

kJ/mol

6.495

null

PW91D

eV

null

0.509

PW91D

D

-87.504176

kJ/mol

MOPAC_2923/PM7_reference

Manganese(IV) oxide diiodide

2,923

0

2

I[Mn](=O)I

3.1.0

O=[Mn](I)I

2024.03.5

O=[Mn](I)I

20240905

[ "PULAY", "PM7" ]

Manganese(IV) oxide diiodide I=6.139 IR=PW91D D=0.94 DR=PW91D H=-7.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 25, 8, 53, 53 ]

[ "Mn", "O", "I", "I" ]

[ 0, 0, 0, 1.6164000034332275, 0, 0, -0.77920001745224, 0, -2.1201000213623047, -0.777999997138977, 0.0003000000142492354, 2.120699882507324 ]

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

-29.288

null

PW91D

kJ/mol

6.139

null

PW91D

eV

null

0.94

PW91D

D

-172.907984

kJ/mol

MOPAC_2924/PM7_reference

Manganese, atom

2,924

0

6

[Mn]

3.1.0

[Mn]

2024.03.5

[Mn]

20240905

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

Manganese, atom H=67.7 HR=CRC

[ 1 ]

[ 25 ]

[ "Mn" ]

[ 0, 0, 0 ]

[]

283.2568

null

CRC

kJ/mol

null

283.2568

kJ/mol

MOPAC_2925/PM7_reference

Manganese, cation

2,925

1

7

[Mn+]

3.1.0

[Mn]

2024.03.5

[Mn]

20240905

[ "CHARGE=1", "MS=3.0", "OPEN(6,6)", "MECI", "PM7" ]

Manganese, cation H=239.1 HR=NIST

[ 1 ]

[ 25 ]

[ "Mn" ]

[ 0, 0, 0 ]

[]

1,000.3944

null

NIST

kJ/mol

null

1,378.180312

kJ/mol

MOPAC_2926/PM7_reference

Me-Te-S-Me

2,926

0

1

C[Te]SC

3.1.0

CS[Te]C

2024.03.5

CS[Te]C

20240905

[ "PM7" ]

Me-Te-S-Me H=-5.7 HR=PW91D

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

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

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

[ 0, 0, 0, 2.3905999660491943, 0, 0, 2.854599952697754, 0, 1.7611000537872314, -0.28679999709129333, -2.1184000968933105, 0.15970000624656677, 2.477799892425537, 0.8827000260353088, 2.2876999378204346, 2.506200075149536, -0.8960999846458435, 2.282599925994873, 3.95169997215271, 0.01759999990463257, 1.8170000314712524, 0.39980000257492065, -2.621999979019165, -0.5169000029563904, -0.0966000035405159, -2.4282000064849854, 1.1829999685287476, -1.3127000331878662, -2.3459999561309814, -0.11649999767541885 ]

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

-23.8488

null

PW91D

kJ/mol

null

-4.928752

kJ/mol

MOPAC_2927/PM7_reference

Melamine

2,927

0

1

NC1=NC(=[N]=C([N]1)N)N

3.1.0

NC1=NC(N)=[N+]=C(N)[N-]1

2024.03.5

C1(=[N]=C(N)[N]C(=N1)N)N

20240905

[ "PM7" ]

Melamine H=12.4 HR=C&P1970

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

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

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

[ 0.011699999682605267, 0.02199999988079071, 0.003599999938160181, 1.3835999965667725, -0.0015999999595806003, -0.0013000000035390258, 2.190700054168701, 1.107800006866455, -0.014700000174343586, 1.5252000093460083, 2.3076000213623047, -0.023499999195337296, 0.16060000658035278, 2.4519999027252197, -0.01979999989271164, -0.5458999872207642, 1.2757999897003174, -0.006200000178068876, 1.992799997329712, -1.2218999862670898, 0.008100000210106373, 2.279599905014038, 3.443700075149536, -0.03700000047683716, -1.9074000120162964, 1.3588999509811401, -0.0019000000320374966, 2.9911000728607178, -1.283400058746338, 0.004699999932199717, 1.4428000450134277, -2.056999921798706, 0.01769999973475933, 1.8365000486373901, 4.340199947357178, -0.04360000044107437, 3.277899980545044, 3.381999969482422, -0.039799999445676804, -2.460599899291992, 0.5257999897003174, 0.007799999788403511, -2.355600118637085, 2.2528998851776123, -0.008799999952316284 ]

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

51.8816

null

C&P1970

kJ/mol

null

135.850296

kJ/mol

MOPAC_2928/PM7_reference

Mercuric cyanide

2,928

0

1

[N]C#[Hg]C#N

3.1.0

N#C[Hg]#C[N-2]

2024.03.5

C(#N)[Hg]#C[N]

20240905

[ "PM7" ]

Mercuric cyanide H=91.0 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 7, 6, 80, 6, 7 ]

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

[ 0, 0, 0, 1.1556999683380127, 0, 0, 3.0924999713897705, 0, 0, 5.029300212860107, 0, 0, 6.184999942779541, 0, 0 ]

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

380.744

null

WEPS1982

kJ/mol

null

328.000496

kJ/mol

MOPAC_2929/PM7_reference

Mercury bromide

2,929

0

2

Br[Hg]

3.1.0

Br[Hg]

2024.03.5

Br[Hg]

20240905

[ "PM7" ]

Mercury bromide H=24.9 HR=JANAF

[ 1, 2 ]

[ 80, 35 ]

[ "Hg", "Br" ]

[ 0, 0, 0, 2.4024999141693115, 0, 0 ]

[ 1, 2, 1 ]

104.1816

null

JANAF

kJ/mol

null

67.044416

kJ/mol

MOPAC_2930/PM7_reference

Mercury chloride

2,930

0

2

Cl[Hg]

3.1.0

Cl[Hg]

2024.03.5

Cl[Hg]

20240905

[ "PM7" ]

Mercury chloride H=20.10 HR=WEPS1982

[ 1, 2 ]

[ 80, 17 ]

[ "Hg", "Cl" ]

[ 0, 0, 0, 2.2873001098632812, 0, 0 ]

[ 1, 2, 1 ]

84.0984

null

WEPS1982

kJ/mol

null

59.195232

kJ/mol

MOPAC_2931/PM7_reference

Mercury dibromide

2,931

0

1

Br[Hg]Br

3.1.0

Br[Hg]Br

2024.03.5

Br[Hg]Br

20240905

[ "PM7" ]

Mercury dibromide H=-20.4 I=10.62 IR=E1970 HR=JANAF D=0.95 DR=CRC

[ 1, 2, 3 ]

[ 35, 80, 35 ]

[ "Br", "Hg", "Br" ]

[ 0, 0, 0, 2.36929988861084, 0, 0, 4.73859977722168, 0, 0 ]

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

-85.3536

null

JANAF

kJ/mol

10.62

null

E1970

eV

null

0.95

CRC

D

-74.542144

kJ/mol

MOPAC_2932/PM7_reference

Mercury dichloride

2,932

0

1

Cl[Hg]Cl

3.1.0

Cl[Hg]Cl

2024.03.5

Cl[Hg]Cl

20240905

[ "PM7" ]

Mercury dichloride H=-34.97 I=11.37 IR=E1970 HR=JANAF D=1.23 DR=CRC

[ 1, 2, 3 ]

[ 17, 80, 17 ]

[ "Cl", "Hg", "Cl" ]

[ 0, 0, 0, 2.248199939727783, 0, 0, 4.496399879455566, 0, 0.00019999999494757503 ]

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

-146.31448

null

JANAF

kJ/mol

11.37

null

E1970

eV

null

1.23

CRC

D

-105.825912

kJ/mol

MOPAC_2933/PM7_reference

Mercury difluoride

2,933

0

1

F[Hg]F

3.1.0

F[Hg]F

2024.03.5

F[Hg]F

20240905

[ "PM7" ]

Mercury difluoride H=-70.20 HR=JANAF

[ 1, 2, 3 ]

[ 9, 80, 9 ]

[ "F", "Hg", "F" ]

[ 0, 0, 0, 1.9214999675750732, 0, 0, 3.843100070953369, 0, 0.00009999999747378752 ]

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

-293.7168

null

JANAF

kJ/mol

null

-258.985416

kJ/mol

MOPAC_2934/PM7_reference

Mercury diiodide

2,934

0

1

I[Hg]I

3.1.0

I[Hg]I

2024.03.5

I[Hg]I

20240905

[ "PM7" ]

Mercury diiodide H=-4.1 I=9.5 HR=WEPS1982 IR=E1970

[ 1, 2, 3 ]

[ 53, 80, 53 ]

[ "I", "Hg", "I" ]

[ 0, 0, 0, 2.5645999908447266, 0, 0, 5.129199981689453, 0, 0.00009999999747378752 ]

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

-17.1544

null

WEPS1982

kJ/mol

9.5

null

E1970

eV

null

22.836272

kJ/mol

MOPAC_2935/PM7_reference

Mercury dimer, cation

2,935

1

2

[Hg][Hg+]

3.1.0

[Hg][Hg]

2024.03.5

[Hg][Hg]

20240905

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

Mercury dimer, cation H=244.3 HR=WEPS1982

[ 1, 2 ]

[ 80, 80 ]

[ "Hg", "Hg" ]

[ 0, 0, 0, 2.6963999271392822, 0, 0 ]

[ 1, 2, 1 ]

1,022.1512

null

WEPS1982

kJ/mol

null

933.676336

kJ/mol

MOPAC_2936/PM7_reference

Mercury fluoride

2,936

0

2

F[Hg]

3.1.0

F[Hg]

2024.03.5

F[Hg]

20240905

[ "PM7" ]

Mercury fluoride H=1.00 HR=WEPS1982

[ 1, 2 ]

[ 80, 9 ]

[ "Hg", "F" ]

[ 0, 0, 0, 1.9417999982833862, 0, 0 ]

[ 1, 2, 1 ]

4.184

null

WEPS1982

kJ/mol

null

-31.229376

kJ/mol

MOPAC_2937/PM7_reference

Mercury hydride

2,937

0

2

[HgH]

3.1.0

[Hg]

2024.03.5

[HgH]

20240905

[ "PM7" ]

Mercury hydride H=57.2 HR=WEPS1982

[ 1, 2 ]

[ 80, 1 ]

[ "Hg", "H" ]

[ 0, 0, 0, 1.7472000122070312, 0, 0 ]

[ 1, 2, 1 ]

239.3248

null

WEPS1982

kJ/mol

null

244.776552

kJ/mol

MOPAC_2938/PM7_reference

Mercury sulfide

2,938

0

1

[S][Hg]

3.1.0

[S-][Hg]

2024.03.5

[S][Hg]

20240905

[ "PM7" ]

Mercury sulfide H=58.9 HR=PW91D

[ 1, 2 ]

[ 80, 16 ]

[ "Hg", "S" ]

[ 0, 0, 0, 2.3580000400543213, 0, 0 ]

[ 1, 2, 1 ]

246.4376

null

PW91D

kJ/mol

null

277.118872

kJ/mol

MOPAC_2939/PM7_reference

Mercury, atom

2,939

0

1

[Hg]

3.1.0

[Hg]

2024.03.5

[Hg]

20240905

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

Mercury, atom H=14.69 HR=CRC

[ 1 ]

[ 80 ]

[ "Hg" ]

[ 0, 0, 0 ]

[]

61.46296

null

CRC

kJ/mol

null

61.46296

kJ/mol

MOPAC_2940/PM7_reference

Mercury, cation

2,940

1

2

[Hg+]

3.1.0

[Hg]

2024.03.5

[Hg]

20240905

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

Mercury, cation H=255.2 HR=MOORE

[ 1 ]

[ 80 ]

[ "Hg" ]

[ 0, 0, 0 ]

[]

1,067.7568

null

MOORE

kJ/mol

null

1,076.308896

kJ/mol

MOPAC_2941/PM7_reference

Mercury, dication

2,941

2

1

[Hg+2]

3.1.0

[Hg]

2024.03.5

[Hg]

20240905

[ "CHARGE=2", "PM7" ]

Mercury, dication H=690.84 HR=WEPS1982

[ 1 ]

[ 80 ]

[ "Hg" ]

[ 0, 0, 0 ]

[]

2,890.47456

null

WEPS1982

kJ/mol

null

2,832.869248

kJ/mol

MOPAC_2942/PM7_reference

Mercury, dimer

2,942

0

1

[Hg].[Hg]

3.1.0

[Hg].[Hg]

2024.03.5

[Hg].[Hg]

20240905

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

Mercury, dimer H=26.0 HR=WEPS1982 I=9.4 IR=LLNBS82

[ 1, 2 ]

[ 80, 80 ]

[ "Hg", "Hg" ]

[ 0, 0, 0, 5.555600166320801, 0, 0 ]

[]

108.784

null

WEPS1982

kJ/mol

9.4

null

LLNBS82

eV

null

117.06832

kJ/mol

MOPAC_2943/PM7_reference

Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile

2,943

0

1

CCC(C(C#N)(CC)C)(C#N)C

3.1.0

CCC(C)(C#N)C(C)(C#N)CC

2024.03.5

CCC(C)(C#N)C(C)(CC)C#N

20240905

[ "PM7" ]

Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile H=15.31 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 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5263999700546265, 0, 0, 2.132699966430664, 0, 1.427299976348877, 1.7127000093460083, -1.2265000343322754, 2.098900079727173, 3.711400032043457, 0.02329999953508377, 1.356600046157837, 4.158999919891357, -1.0214999914169312, 0.44119998812675476, 4.208000183105469, 1.3971999883651733, 0.8417999744415283, 5.690199851989746, 1.3961999416351318, 0.4731000065803528, 4.318600177764893, -0.2752000093460083, 2.736999988555908, 1.605299949645996, 1.191100001335144, 2.2399001121520996, 4.527900218963623, -1.8494999408721924, -0.2766000032424927, 1.3638999462127686, -2.1912999153137207, 2.6317999362945557, -0.4090000092983246, -0.8242999911308289, 0.598800003528595, -0.4124999940395355, 0.9348999857902527, 0.3944999873638153, -0.3896999955177307, -0.12099999934434891, -1.0192999839782715, 1.8973000049591064, 0.8806999921798706, -0.5600000023841858, 1.8889000415802002, -0.8866000175476074, -0.5619999766349792, 4.023499965667725, 2.164299964904785, 1.6202000379562378, 3.6150999069213867, 1.7102999687194824, -0.04050000011920929, 6.324900150299072, 1.0779000520706177, 1.3079999685287476, 5.901500225067139, 0.7268999814987183, -0.3716000020503998, 6.021200180053711, 2.3994998931884766, 0.17839999496936798, 3.990600109100342, 0.44859999418258667, 3.491300106048584, 4.04580020904541, -1.2760000228881836, 3.1006999015808105, 5.415900230407715, -0.2395000010728836, 2.7086000442504883, 2.1301000118255615, 1.305999994277954, 3.1958000659942627, 1.7036999464035034, 2.1319000720977783, 1.6859999895095825, 0.5383999943733215, 1.0702999830245972, 2.476599931716919 ]

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

64.05704

null

NIST

kJ/mol

null

76.203192

kJ/mol

MOPAC_2944/PM7_reference

Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane

2,944

0

1

CC(C(C(C(C)(C)C)C1=CCCCC1)C1=CCCCC1)(C)C

3.1.0

CC(C)(C)C(C1=CCCCC1)C(C1=CCCCC1)C(C)(C)C

2024.03.5

CC(C)(C)C(C(C1=CCCCC1)C(C)(C)C)C2=CCCCC2

20240905

[ "INT", "PM7" ]

Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane H=-58.4 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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", "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, 1.5341999530792236, 0, 0, 2.1517999172210693, 0, 1.4509999752044678, 1.4703999757766724, -0.9775999784469604, 2.4540998935699463, 2.0332000255584717, -0.9631999731063843, 3.922600030899048, 1.5120999813079834, -2.2091000080108643, 4.673399925231934, 2.140500068664551, 1.4182000160217285, 1.9738999605178833, 1.4703999757766724, -2.3987998962402344, 1.9332000017166138, 2.018899917602539, -1.217900037765503, -0.8076000213623047, 2.0185000896453857, 1.2496000528335571, -0.7684000134468079, 1.5052000284194946, 0.2574999928474426, 4.702899932861328, 3.5652999877929688, -0.9445000290870667, 3.9918999671936035, 3.488300085067749, 2.0803000926971436, 2.044600009918213, 3.4719998836517334, 3.3459999561309814, 2.912100076675415, 2.2820000648498535, 4.228099822998047, 2.5211000442504883, 0.9711999893188477, 3.477099895477295, 2.7932000160217285, 1.0147000551223755, 2.066499948501587, 2.302000045776367, 2.787100076675415, -3.07669997215271, 1.6902999877929688, 2.6522998809814453, -4.336599826812744, 0.822700023651123, 1.5069999694824219, -5.208099842071533, 1.3473999500274658, 0.18320000171661377, -4.437399864196777, 1.2467999458312988, 0.30399999022483826, -3.0378000736236572, 1.7553000450134277, -0.4059000015258789, 0.8715999722480774, 0.5227000117301941, -0.3903999924659729, 0.026599999517202377, -1.0233999490737915, -0.40400001406669617, -0.9006999731063843, 0.4738999903202057, 3.210900068283081, -0.3384000062942505, 1.3331999778747559, 0.40459999442100525, -0.6371999979019165, 2.5434000492095947, 1.7769999504089355, -2.1700000762939453, 5.734300136566162, 0.4221999943256378, -2.28410005569458, 4.603099822998047, 1.9279999732971191, -3.1389999389648438, 4.274400234222412, 3.103100061416626, -1.3406000137329102, -0.7487999796867371, 1.756600022315979, -1.1165000200271606, -1.8660000562667847, 1.5491000413894653, -2.1445000171661377, -0.45820000767707825, 3.1098999977111816, 1.3008999824523926, -0.79830002784729, 1.659999966621399, 1.2364000082015991, -1.8026000261306763, 1.646299958229065, 2.1754000186920166, -0.3160000145435333, 2.0148000717163086, 1.180899977684021, 4.407400131225586, 0.4332999885082245, 0.4056999981403351, 4.547599792480469, 1.670199990272522, 0.13920000195503235, 5.77869987487793, 4.01639986038208, -1.8152999877929688, 3.5113000869750977, 3.976599931716919, -0.049400001764297485, 3.5125999450683594, 3.905600070953369, -0.9369000196456909, 5.033899784088135, 4.252399921417236, 1.3765000104904175, 2.433500051498413, 3.8173999786376953, 2.337399959564209, 1.0156999826431274, 3.4035000801086426, 3.0715999603271484, 3.9814999103546143, 4.4197001457214355, 3.900599956512451, 2.796999931335449, 2.3029000759124756, 5.179999828338623, 3.079200029373169, 2.3466999530792236, 4.496399879455566, 1.4502999782562256, 0.7584999799728394, 3.4748001098632812, 3.8833999633789062, 0.1251000016927719, 4.01800012588501, 2.324199914932251, 0.04230000078678131, 1.5812000036239624, 2.2525999546051025, 3.509399890899658, -2.377500057220459, 1.2244000434875488, 3.2311999797821045, -3.3605000972747803, 2.6698999404907227, 2.4621999263763428, -4.058300018310547, -0.23080000281333923, 3.601099967956543, -4.901299953460693, 0.8230999708175659, 1.4453999996185303, -6.15310001373291, 0.7807000279426575, 1.6988999843597412, -5.490499973297119, 2.3993000984191895, -0.15680000185966492, -4.409999847412109, 0.18970000743865967, -0.6078000068664551, -4.979700088500977, 1.802299976348877, -0.6486999988555908, -2.5571000576019287, 1.964400053024292 ]

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

-244.3456

null

NIST

kJ/mol

null

-225.68496

kJ/mol

MOPAC_2945/PM7_reference

Meso-3,4-dicyclohexyl-2,5-dimethylhexane

2,945

0

1

CC(C(C(C1CCCCC1)C(C)C)C1CCCCC1)C

3.1.0

CC(C)C(C1CCCCC1)C(C(C)C)C1CCCCC1

2024.03.5

CC(C)C(C1CCCCC1)C(C(C)C)C2CCCCC2

20240905

[ "PM7" ]

Meso-3,4-dicyclohexyl-2,5-dimethylhexane H=-71.6 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, 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 ]

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

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

[ 0, 0, 0, 1.5341999530792236, 0, 0, 2.078200101852417, 0, 1.4465999603271484, -0.5404000282287598, 1.2161999940872192, 0.762499988079071, 0.008899999782443047, 1.2329000234603882, 2.1949000358581543, 1.5440000295639038, 1.2431999444961548, 2.1765999794006348, 3.625999927520752, -0.13019999861717224, 1.419700026512146, 6.413000106811523, -0.17990000545978546, 0.34850001335144043, 7.5671000480651855, -0.20900000631809235, -0.6638000011444092, 7.019700050354004, -0.2653000056743622, -2.095599889755249, 5.514999866485596, 1.0436999797821045, 0.10209999978542328, 4.955599784851074, 0.9710000157356262, -1.3367999792099, 4.3414998054504395, 1.2101999521255493, 1.1064000129699707, 6.098299980163574, 0.932200014591217, -2.359800100326538, 4.72730016708374, 2.0706000328063965, 2.3362998962402344, 4.177700042724609, -0.9176999926567078, 2.6361000537872314, 4.024899959564209, -2.4286999702453613, 2.376699924468994, 3.5378000736236572, -0.5909000039100647, 3.9885001182556152, 6.112100124359131, 1.7999000549316406, 2.93179988861084, 4.639999866485596, 3.562299966812134, 1.9602999687194824, -0.3781000077724457, 0.0032999999821186066, -1.038100004196167, -0.3774999976158142, -0.9315999746322632, 0.4602999985218048, 1.912600040435791, 0.8827999830245972, -0.5461000204086304, 1.9062999486923218, -0.8845999836921692, -0.5472000241279602, 1.6735999584197998, -0.906000018119812, 1.9615999460220337, -1.6445000171661377, 1.1974999904632568, 0.777400016784668, -0.2556999921798706, 2.1475000381469727, 0.23890000581741333, -0.35830000042915344, 0.35199999809265137, 2.752000093460083, -0.3684999942779541, 2.1177000999450684, 2.7376999855041504, 1.929900050163269, 1.281000018119812, 3.20989990234375, 1.9011000394821167, 2.1656999588012695, 1.6825000047683716, 3.841900110244751, -0.7870000004768372, 0.5278000235557556, 6.81790018081665, -0.16200000047683716, 1.375100016593933, 5.8277997970581055, -1.114300012588501, 0.26579999923706055, 8.21780014038086, -1.080299973487854, -0.46959999203681946, 8.205499649047852, 0.6843000054359436, -0.5371000170707703, 6.465099811553955, -1.2092000246047974, -2.250499963760376, 7.850800037384033, -0.2750000059604645, -2.822700023651123, 6.152599811553955, 1.9593000411987305, 0.17309999465942383, 4.308199882507324, 1.8431999683380127, -1.5377000570297241, 4.315800189971924, 0.07739999890327454, -1.4495999813079834, 3.5727999210357666, 1.823799967765808, 0.5537999868392944, 6.678500175476074, 1.8722000122070312, -2.312000036239624, 5.688399791717529, 0.878000020980835, -3.3842999935150146, 3.967099905014038, 1.8746000528335571, 3.134399890899658, 5.271599769592285, -0.6920999884605408, 2.711400032043457, 2.975100040435791, -2.7049999237060547, 2.2351999282836914, 4.574999809265137, -2.740799903869629, 1.4833999872207642, 4.40939998626709, -3.0132999420166016, 3.2184998989105225, 3.6491000652313232, 0.4693000018596649, 4.244200229644775, 4.012800216674805, -1.1655999422073364, 4.791800022125244, 2.4695000648498535, -0.8302000164985657, 4.0040998458862305, 6.9131999015808105, 2.0120999813079834, 2.216099977493286, 6.217800140380859, 0.7574999928474426, 3.253700017929077, 6.287099838256836, 2.4286000728607178, 3.8120999336242676, 5.317200183868408, 3.805999994277954, 1.1353000402450562, 3.6268999576568604, 3.840399980545044, 1.6531000137329102, 4.910999774932861, 4.198599815368652, 2.8087000846862793 ]

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

-299.5744

null

NIST

kJ/mol

null

-341.033656

kJ/mol

MOPAC_2946/PM7_reference

Methacrylamide

2,946

0

1

CC(=C)C(=O)N

3.1.0

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

2024.03.5

CC(=C)C(=O)N

20240905

[ "PM7" ]

Methacrylamide H=-37.69 HR=NIST

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

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

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

[ 0.2728999853134155, -0.08179999887943268, 0.2865000069141388, 1.0827000141143799, 0.12960000336170197, -0.590499997138977, 1.8463000059127808, 1.405500054359436, -0.7347999811172485, 1.0850000381469727, 2.4893999099731445, -1.4062000513076782, 3.0794999599456787, 1.5245000123977661, -0.24650000035762787, 1.3365000486373901, -0.8385999798774719, -1.5460000038146973, 0.7847999930381775, 2.208400011062622, -2.4263999462127686, 0.15790000557899475, 2.720099925994873, -0.8511999845504761, 1.6581000089645386, 3.4244000911712646, -1.4795000553131104, 3.606300115585327, 0.7246999740600586, 0.25380000472068787, 3.6542999744415283, 2.4374001026153564, -0.2953999936580658, 1.9979000091552734, -0.7111999988555908, -2.2771999835968018, 0.8600999712944031, -1.7173000574111938, -1.5088000297546387 ]

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

-157.69496

null

NIST

kJ/mol

null

-165.146664

kJ/mol

MOPAC_2947/PM7_reference

Methane

2,947

0

1

C

3.1.0

C

2024.03.5

C

20240905

[ "SYMMETRY", "PM7" ]

Methane I=13.6 H=-17.89,0.07 HR=C&P1970 IR=TBBB1970

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.0851999521255493, 0, 0, 1.4469000101089478, 0, 1.0231000185012817, 1.4469000101089478, 0.8860999941825867, -0.5116000175476074, 1.4469000101089478, -0.8860999941825867, -0.5116000175476074 ]

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

-74.85176

0.29288000000000003

C&P1970

kJ/mol

13.6

null

TBBB1970

eV

null

-60.266336

kJ/mol

MOPAC_2948/PM7_reference

Methanethio radical

2,948

0

2

C[S]

3.1.0

C[S-]

2024.03.5

C[S]

20240905

[ "PM7" ]

Methanethio radical HR=WHSMC03 H=34.2

[ 1, 2, 3, 4, 5 ]

[ 16, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7821999788284302, 0, 0, 2.199700117111206, 0, 1.0161999464035034, 2.196700096130371, -0.8615999817848206, -0.5418000221252441, 2.1591999530792236, 0.9052000045776367, -0.5044999718666077 ]

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

143.0928

null

WHSMC03

kJ/mol

null

109.148008

kJ/mol

MOPAC_2949/PM7_reference

Methanol

2,949

0

1

CO

3.1.0

CO

2024.03.5

CO

20240905

[ "PM7" ]

Methanol D=1.70 I=10.96 IR=LLNBS82 HR=C&P1970 H=-48.1 DR=NLM1967

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

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

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

[ 0, 0, 0, 1.4140000343322754, 0, 0, 1.6742000579833984, 0, 1.0670000314712524, 1.7963999509811401, -0.9035999774932861, -0.4851999878883362, 1.7962000370025635, 0.9039000272750854, -0.48489999771118164, -0.3352000117301941, -0.00009999999747378752, -0.9186999797821045 ]

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

-201.2504

null

C&P1970

kJ/mol

10.96

null

LLNBS82

eV

null

1.7

NLM1967

D

-204.756592

kJ/mol

MOPAC_2950/PM7_reference

Methinophosphide

2,950

0

1

C#P

3.1.0

C#P

2024.03.5

C#P

20240905

[ "PM7" ]

Methinophosphide H=52.7 HR=WHSMC03 D=0.39 DR=WHSMC03

[ 1, 2, 3 ]

[ 15, 6, 1 ]

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

[ 0, 0, 0, 1.4731999635696411, 0, 0, 2.5464999675750732, 0, 0 ]

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

220.4968

null

WHSMC03

kJ/mol

null

0.39

WHSMC03

D

240.500504

kJ/mol

MOPAC_2951/PM7_reference

Methinophosphine

2,951

0

1

C#P

3.1.0

C#P

2024.03.5

C#P

20240905

[ "BONDS", "PM7" ]

Methinophosphine I=10.79 IR=LLNBS82 H=35.8 HR=JANAF86

[ 1, 2, 3 ]

[ 15, 6, 1 ]

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

[ 0, 0, 0, 1.4731999635696411, 0, 0, 2.5464999675750732, 0, 0 ]

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

149.7872

null

JANAF86

kJ/mol

10.79

null

LLNBS82

eV

null

240.500504

kJ/mol

MOPAC_2952/PM7_reference

Methionine

2,952

0

1

CSCCC(C(=O)O)N

3.1.0

CSCCC(N)C(=O)O

2024.03.5

CSCCC(C(=O)O)N

20240905

[ "PM7" ]

Methionine H=-98.83 HR=NIST

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

[ 6, 16, 6, 6, 6, 6, 8, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.820199966430664, 0, 0, 2.1882998943328857, 0, 1.8021999597549438, 3.6953001022338867, -0.11289999634027481, 2.002000093460083, 4.015999794006348, -0.13590000569820404, 3.513700008392334, 5.53410005569458, -0.08709999918937683, 3.6709001064300537, 6.263400077819824, -0.9818000197410583, 4.005199909210205, 6.006400108337402, 1.1495000123977661, 3.3924999237060547, 3.45770001411438, -1.3353999853134155, 4.145899772644043, -0.3402999937534332, 0.004800000227987766, -1.0434999465942383, -0.4113999903202057, 0.8859000205993652, 0.492900013923645, -0.41040000319480896, -0.891700029373169, 0.48420000076293945, 1.6678999662399292, -0.8442000150680542, 2.297800064086914, 1.7941999435424805, 0.9230999946594238, 2.2627999782562256, 4.22599983215332, 0.7440000176429749, 1.5321999788284302, 4.095300197601318, -1.0271999835968018, 1.5166000127792358, 3.566200017929077, 0.7662000060081482, 4.014100074768066, 6.989200115203857, 1.2346999645233154, 3.475800037384033, 3.7011001110076904, -1.4062000513076782, 5.122900009155273, 3.7397000789642334, -2.1849000453948975, 3.677999973297119 ]

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

-413.50472

null

NIST

kJ/mol

null

-409.914848

kJ/mol

MOPAC_2953/PM7_reference

Methoxy, anion

2,953

-1

1

[O-]C

3.1.0

C[O-]

2024.03.5

C[O]

20240905

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

Methoxy, anion H=-36 HR=BM1979

[ 1, 2, 3, 4, 5 ]

[ 8, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3280999660491943, 0, 0, 1.742400050163269, 1.0303000211715698, 0, 1.7396999597549438, -0.5170000195503235, 0.8938999772071838, 1.7395000457763672, -0.5167999863624573, -0.89410001039505 ]

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

-150.624

null

BM1979

kJ/mol

null

-133.758296

kJ/mol

MOPAC_2954/PM7_reference

Methoxy, radical

2,954

0

2

C[O]

3.1.0

C[O-]

2024.03.5

C[O]

20240905

[ "SYMMETRY", "PM7" ]

Methoxy, radical H=-0.5 HR=FDRH1969

[ 1, 2, 3, 4, 5 ]

[ 8, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.346500039100647, 0, 0, 1.649399995803833, 1.0710999965667725, 0, 1.7502000331878662, -0.4666000008583069, 0.9114999771118164, 1.749899983406067, -0.4661000072956085, -0.911899983882904 ]

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

-2.092

null

FDRH1969

kJ/mol

null

-10.882584

kJ/mol

MOPAC_2955/PM7_reference

Methoxyacetonitrile

2,955

0

1

COCC#N

3.1.0

COCC#N

2024.03.5

COCC#N

20240905

[ "PM7" ]

Methoxyacetonitrile H=-8.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.155500054359436, 0, 0, 2.6089999675750732, 0, 0.01140000019222498, 2.9927000999450684, -0.009600000455975533, -1.3621000051498413, 4.398799896240234, 0.017100000753998756, -1.526900053024292, 3.012700080871582, -0.9056000113487244, 0.5184000134468079, 3.012500047683716, 0.9099000096321106, 0.5098000168800354, 4.869500160217285, -0.867900013923645, -1.0878000259399414, 4.8302001953125, 0.9376000165939331, -1.121899962425232, 4.506700038909912, -0.0013000000035390258, -2.621500015258789 ]

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

-35.564

null

NIST

kJ/mol

null

-40.98228

kJ/mol

MOPAC_2956/PM7_reference

Methoxydichloroborane

2,956

0

1

COB(Cl)Cl

3.1.0

COB(Cl)Cl

2024.03.5

B(OC)(Cl)Cl

20240905

[ "PM7" ]

Methoxydichloroborane D=2.35 DR=MCC1974

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

[ 6, 8, 5, 17, 17, 1, 1, 1 ]

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

[ 0, 0, 0, 1.406000018119812, 0, 0, 2.144399881362915, 0, 1.1653000116348267, 3.846100091934204, -0.0006000000284984708, 0.9380000233650208, 1.4407000541687012, 0.0006000000284984708, 2.7471001148223877, -0.2599000036716461, -0.0027000000700354576, -1.0707000494003296, -0.39169999957084656, 0.9056000113487244, 0.48069998621940613, -0.392300009727478, -0.9028000235557556, 0.48539999127388 ]

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

null

2.35

MCC1974

D

-578.295744

kJ/mol

MOPAC_2957/PM7_reference

Methoxydifluoroborane

2,957

0

1

COB(F)F

3.1.0

COB(F)F

2024.03.5

B(OC)(F)F

20240905

[ "PM7" ]

Methoxydifluoroborane D=2.62 DR=MCC1974

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

[ 6, 8, 5, 9, 9, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4057999849319458, 0, 0, 2.106300115585327, 0, 1.1964999437332153, 3.41510009765625, 0.00009999999747378752, 1.121399998664856, 1.5443999767303467, -0.00009999999747378752, 2.3847999572753906, -0.25920000672340393, -0.0017000000225380063, -1.0707999467849731, -0.3955000042915344, 0.9047999978065491, 0.47909998893737793, -0.39590001106262207, -0.902999997138977, 0.4819999933242798 ]

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

null

2.62

MCC1974

D

-1,061.330176

kJ/mol

MOPAC_2958/PM7_reference

Methoxytrimethylgermane

2,958

0

1

CO[Ge](C)(C)C

3.1.0

CO[Ge](C)(C)C

2024.03.5

CO[Ge](C)(C)C

20240905

[ "PM7" ]

Methoxytrimethylgermane D=1.73 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.9417999982833862, 0, 0, 2.4900999069213867, 0, 1.6435999870300293, 2.205699920654297, -0.995199978351593, 2.55049991607666, 2.7209999561309814, 1.6929999589920044, -0.5508999824523926, 2.703200101852417, -1.5476000308990479, -0.8919000029563904, 2.702399969100952, -0.6705999970436096, 3.4795000553131104, 2.6194000244140625, -1.955299973487854, 2.212899923324585, 1.121500015258789, -1.0777000188827515, 2.7070999145507812, -0.32659998536109924, 0.07029999792575836, 1.0384000539779663, -0.3723999857902527, -0.9189000129699707, -0.44269999861717224, -0.36419999599456787, 0.8621000051498413, -0.5526999831199646, 3.3952999114990234, 1.5405999422073364, -1.388700008392334, 3.281599998474121, 2.0566000938415527, 0.31769999861717224, 1.9368000030517578, 2.400399923324585, -0.8044999837875366, 1.910599946975708, -2.1870999336242676, -1.2683000564575195, 3.2997000217437744, -2.088599920272827, -0.15620000660419464, 3.345099925994873, -1.219499945640564, -1.7055000066757202 ]

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

null

1.73

MCC1974

D

-285.700256

kJ/mol

MOPAC_2959/PM7_reference

Methyl 2,2-dimethyl-propanoate

2,959

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Methyl 2,2-dimethyl-propanoate H=-118.16 HR=NIST

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

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

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

[ 0.002400000113993883, 0.010999999940395355, -0.00039999998989515007, 1.5326000452041626, -0.006200000178068876, 0.060499999672174454, -0.5303000211715698, 1.4455000162124634, 0.06440000236034393, -0.49129998683929443, -0.6858999729156494, -1.2706999778747559, -0.5329999923706055, -0.7552000284194946, 1.20169997215271, -0.125, -0.15700000524520874, 2.35260009765625, -0.5526999831199646, -0.7700999975204468, 3.5634000301361084, -1.2160999774932861, -1.7446000576019287, 1.2057000398635864, 1.9035999774932861, 0.44920000433921814, 0.988099992275238, 1.9290000200271606, -1.027400016784668, 0.014299999922513962, 1.9663000106811523, 0.5529999732971191, -0.7767000198364258, -0.20399999618530273, 1.955199956893921, 0.9810000061988831, -1.6261999607086182, 1.472499966621399, 0.04639999940991402, -0.17239999771118164, 2.036900043487549, -0.7864000201225281, -0.14949999749660492, -1.7283999919891357, -1.3169000148773193, -1.5879000425338745, -0.714900016784668, -1.3141000270843506, -0.13230000436306, -0.17440000176429749, -2.169800043106079, -1.6461999416351318, -0.7692999839782715, 3.6222000122070312, -0.17020000517368317, -1.794800043106079, 3.624799966812134, -0.10920000076293945, -0.13030000030994415, 4.33489990234375 ]

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

-494.38144

null

NIST

kJ/mol

null

-470.61632

kJ/mol

MOPAC_2960/PM7_reference

Methyl 2-methylbutanoate

2,960

0

1

CCC(C(=O)OC)C

3.1.0

CCC(C)C(=O)OC

2024.03.5

CCC(C)C(=O)OC

20240905

[ "PM7" ]

Methyl 2-methylbutanoate H=-117.7 HR=NIST

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

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

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

[ -0.000699999975040555, 0.002300000051036477, -0.009200000204145908, 1.4842000007629395, -0.04430000111460686, 0.3422999978065491, 2.0030999183654785, 1.344599962234497, 0.7526000142097473, 3.512500047683716, 1.292799949645996, 0.7736999988555908, 4.002200126647949, 2.2915000915527344, -0.007799999788403511, 5.418600082397461, 2.3956000804901123, -0.09130000323057175, 4.225800037384033, 0.5224999785423279, 1.3593000173568726, 1.5336999893188477, 1.7544000148773193, 2.148699998855591, -0.20329999923706055, 0.7179999947547913, -0.8141999840736389, -0.6104999780654907, 0.2924000024795532, 0.8539999723434448, -0.3587000072002411, -0.9776999950408936, -0.3458000123500824, 2.0618999004364014, -0.4230000078678131, -0.5245000123977661, 1.666100025177002, -0.7724999785423279, 1.1584999561309814, 1.6592999696731567, 2.10509991645813, 0.005100000184029341, 5.838699817657471, 2.6052000522613525, 0.8980000019073486, 5.843800067901611, 1.472000002861023, -0.4975000023841858, 5.566400051116943, 3.2388999462127686, -0.7757999897003174, 1.8884999752044678, 1.0532000064849854, 2.9172000885009766, 1.8976999521255493, 2.752700090408325, 2.420799970626831, 0.43869999051094055, 1.777500033378601, 2.205199956893921 ]

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

-492.4568

null

NIST

kJ/mol

null

-465.666648

kJ/mol

MOPAC_2961/PM7_reference

Methyl 2-propenoate

2,961

0

1

COC(=O)C=C

3.1.0

C=CC(=O)OC

2024.03.5

COC(=O)C=C

20240905

[ "PM7" ]

Methyl 2-propenoate H=-79.59 HR=NIST

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

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

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

[ 0, 0, 0, 1.3335000276565552, 0, 0, 2.072000026702881, 0, 1.2740000486373901, 3.4103000164031982, -0.0024999999441206455, 1.0286999940872192, 4.253900051116943, -0.0013000000035390258, 2.1749000549316406, 1.6246000528335571, 0.0015999999595806003, 2.393199920654297, -0.5949000120162964, 0, 0.9089000225067139, -0.5958999991416931, 0, -0.9034000039100647, 1.9384000301361084, 0, -0.9068999886512756, 4.089000225067139, 0.9067999720573425, 2.765199899673462, 4.066500186920166, -0.890500009059906, 2.786799907684326, 5.261000156402588, -0.019200000911951065, 1.7419999837875366 ]

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

-333.00456

null

NIST

kJ/mol

null

-294.478288

kJ/mol

MOPAC_2962/PM7_reference

Methyl 3,3-dimethylbutanoate

2,962

0

1

COC(=O)CC(C)(C)C

3.1.0

COC(=O)CC(C)(C)C

2024.03.5

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

20240905

[ "PM7" ]

Methyl 3,3-dimethylbutanoate H=-122.3 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 ]

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

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

[ 0, 0, 0, 1.534500002861023, 0, 0, 2.057300090789795, 0, 1.4408999681472778, 2.0464000701904297, 1.2529000043869019, -0.7304999828338623, 2.0629000663757324, -1.2446000576019287, -0.7580999732017517, 1.4290000200271606, -2.50570011138916, -0.2606000006198883, 1.4287999868392944, -2.967600107192993, 0.8507999777793884, 0.8137999773025513, -3.1357998847961426, -1.299299955368042, 0.1573999971151352, -4.360599994659424, -0.9922999739646912, -0.4020000100135803, -0.8309000134468079, 0.5928000211715698, -0.4047999978065491, -0.09070000052452087, -1.0133999586105347, -0.3968999981880188, 0.9244999885559082, 0.43309998512268066, 1.7706999778747559, -0.9197999835014343, 1.9716999530792236, 3.149199962615967, 0.06509999930858612, 1.4773000478744507, 1.6552000045776367, 0.8429999947547913, 2.011699914932251, 1.6531000137329102, 1.3148000240325928, -1.7503999471664429, 3.139400005340576, 1.2657999992370605, -0.7911999821662903, 1.7382999658584595, 2.16510009765625, -0.20730000734329224, 1.8866000175476074, -1.1237000226974487, -1.8487999439239502, 3.163599967956543, -1.3229000568389893, -0.6345999836921692, 0.8770999908447266, -5.087399959564209, -0.6015999913215637, -0.6417999863624573, -4.186500072479248, -0.26460000872612, -0.24469999969005585, -4.675000190734863, -1.9617999792099 ]

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

-511.7032

null

NIST

kJ/mol

null

-495.946256

kJ/mol

MOPAC_2963/PM7_reference

Methyl 3-methylbutanoate

2,963

0

1

COC(=O)CC(C)C

3.1.0

COC(=O)CC(C)C

2024.03.5

CC(C)CC(=O)OC

20240905

[ "PM7" ]

Methyl 3-methylbutanoate H=-119.0 HR=NIST

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

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

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

[ -0.029600000008940697, -0.10360000282526016, -0.15539999306201935, 1.3832000494003296, 0.03799999877810478, -0.06310000270605087, 1.8974000215530396, 1.2233999967575073, -0.4927999973297119, 3.3882999420166016, 1.1837999820709229, -0.3682999908924103, 3.95989990234375, 2.603100061416626, -0.19120000302791595, 3.5820000171661377, 3.1666998863220215, 1.1812000274658203, 5.482699871063232, 2.556999921798706, -0.35260000824928284, 1.1984000205993652, 2.1078999042510986, -0.9121999740600586, -0.35499998927116394, 0.009999999776482582, -1.1949000358581543, -0.5253000259399414, 0.6366999745368958, 0.4810999929904938, -0.20180000364780426, -1.1226999759674072, 0.20880000293254852, 3.809299945831299, 0.7073000073432922, -1.2799999713897705, 3.7009999752044678, 0.5300999879837036, 0.4731999933719635, 3.527400016784668, 3.2662999629974365, -0.9833999872207642, 2.492300033569336, 3.2256999015808105, 1.29830002784729, 3.9730000495910645, 2.552000045776367, 1.9977999925613403, 3.973900079727173, 4.18149995803833, 1.3138999938964844, 5.94789981842041, 1.892799973487854, 0.38359999656677246, 5.770500183105469, 2.206399917602539, -1.3495999574661255, 5.924099922180176, 3.5511999130249023, -0.21780000627040863 ]

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

-497.896

null

NIST

kJ/mol

null

-469.90504

kJ/mol

MOPAC_2964/PM7_reference

Methyl 4-methylbenzoate

2,964

0

1

COC(=O)c1ccc(cc1)C

3.1.0

COC(=O)c1ccc(C)cc1

2024.03.5

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

20240905

[ "PM7" ]

Methyl 4-methylbenzoate H=-74.71 HR=NIST

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

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

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

[ 0.008700000122189522, -0.007600000128149986, 0.030300000682473183, 1.4041999578475952, 0.005499999970197678, 0.008700000122189522, 2.0834999084472656, 1.2201999425888062, 0.0034000000450760126, 1.3716000318527222, 2.4228999614715576, 0.020099999383091927, -0.02759999968111515, 2.4042000770568848, 0.041999999433755875, -0.7085000276565552, 1.1928000450134277, 0.047200001776218414, -0.7529000043869019, -1.2655999660491943, 0.03610000014305115, 0.08309999853372574, -2.3401999473571777, 0.022700000554323196, -1.9522000551223755, -1.3924000263214111, 0.050200000405311584, 2.091200113296509, 3.7274999618530273, 0.013799999840557575, -0.5462999939918518, -3.6166000366210938, 0.026000000536441803, 1.9628000259399414, -0.9334999918937683, -0.00430000014603138, 3.1709001064300537, 1.2297999858856201, -0.013500000350177288, -0.5825999975204468, 3.3397998809814453, 0.05510000139474869, -1.8020999431610107, 1.1689000129699707, 0.0640999972820282, 1.817199945449829, 4.331999778747559, -0.8641999959945679, 3.1835999488830566, 3.615000009536743, -0.00430000014603138, 1.845900058746338, 4.32480001449585, 0.9053000211715698, -1.1672999858856201, -3.734499931335449, -0.8689000010490417, 0.304500013589859, -4.3078999519348145, 0.01810000091791153, -1.153499960899353, -3.737799882888794, 0.9293000102043152 ]

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

-312.58664

null

NIST

kJ/mol

null

-297.12676

kJ/mol

MOPAC_2965/PM7_reference

Methyl acetate

2,965

0

1

COC(=O)C

3.1.0

COC(C)=O

2024.03.5

CC(=O)OC

20240905

[ "PM7" ]

Methyl acetate DR=NLM1967 D=1.72 H=-97.9 HR=SWS1969 I=10.6 IR=LLNBS82 S=77.53 CP=20.55

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

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

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

[ 0, 0, 0, 1.4900000095367432, 0, 0, 1.9458999633789062, 1.2812999486923218, 0, 3.3608999252319336, 1.4417999982833862, -0.00139999995008111, 3.4856998920440674, 2.5306999683380127, -0.0015999999595806003, 3.7908999919891357, 0.9890000224113464, -0.901199996471405, 3.792799949645996, 0.9890999794006348, 0.897599995136261, 2.229599952697754, -0.9484000205993652, -0.00009999999747378752, -0.40299999713897705, 0.5246999859809875, 0.8805000185966492, -0.40230000019073486, 0.5112000107765198, -0.888700008392334, -0.3921999931335449, -1.0292999744415283, 0.007499999832361937 ]

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

-409.6136

null

SWS1969

kJ/mol

10.6

null

LLNBS82

eV

324.38552

J/mol/K

85.9812

J/mol/K

1.72

NLM1967

D

-404.705768

kJ/mol

MOPAC_2966/PM7_reference

Methyl Azide

2,966

0

1

CN=[N]=[N]

3.1.0

CN=[N+]=[N-]

2024.03.5

CN=[N]=[N]

20240905

[ "PM7" ]

Methyl Azide DR=NLM1967 D=2.17 I=9.81 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.138200044631958, 0, 0, 2.3538999557495117, 0, 0.25839999318122864, 3.3387999534606934, 0.005200000014156103, -0.8180000185966492, 3.2925000190734863, -0.8912000060081482, -1.4591000080108643, 3.293299913406372, 0.9085999727249146, -1.4491000175476074, 4.323400020599365, 0.0019000000320374966, -0.3003999888896942 ]

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

null

9.81

null

LLNBS82

eV

null

2.17

NLM1967

D

286.524504

kJ/mol

MOPAC_2967/PM7_reference

Methyl benzoate

2,967

0

1

COC(=O)c1ccccc1

3.1.0

COC(=O)c1ccccc1

2024.03.5

COC(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

Methyl benzoate H=-66.84 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, 1.3974000215530396, 0, 0, 2.085599899291992, 0, 1.2101000547409058, 1.37909996509552, -0.00039999998989515007, 2.4123001098632812, -0.015300000086426735, -0.0005000000237487257, 2.408900022506714, -0.7099999785423279, -0.0003000000142492354, 1.2015000581741333, -0.685699999332428, 0.0007999999797903001, -1.3039000034332275, -2.0367000102996826, -0.02889999933540821, -1.1445000171661377, -0.1729000061750412, 0.023099999874830246, -2.3949999809265137, -2.8008999824523926, -0.029400000348687172, -2.346400022506714, 1.9395999908447266, 0.0006000000284984708, -0.9496999979019165, 3.1740000247955322, 0.0003000000142492354, 1.2161999940872192, 1.9186999797821045, -0.00039999998989515007, 3.358799934387207, -0.5627999901771545, -0.0008999999845400453, 3.3494999408721924, -1.801900029182434, -0.00019999999494757503, 1.1957000494003296, -2.5648000240325928, -0.9161999821662903, -2.944499969482422, -3.8336000442504883, -0.05559999868273735, -1.9803999662399292, -2.602099895477295, 0.8815000057220459, -2.9214000701904297 ]

[ 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, 15, 1, 7, 9, 2, 7, 8, 1, 8, 10, 1, 10, 16, 1, 10, 18, 1, 10, 17, 1 ]

-279.65856

null

NIST

kJ/mol

null

-254.065032

kJ/mol

MOPAC_2968/PM7_reference

Methyl cadmium chloride

2,968

0

1

C[Cd]Cl

3.1.0

C[Cd]Cl

2024.03.5

C[Cd]Cl

20240905

[ "PM7" ]

Methyl cadmium chloride H=-16.9 HR=PW91D D=3.4 DR=PW91D

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

[ 48, 17, 6, 1, 1, 1 ]

[ "Cd", "Cl", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.1993000507354736, 0, 0, -2.084199905395508, 0, -0.00009999999747378752, -2.378499984741211, 0.9254000186920166, -0.5023000240325928, -2.3782999515533447, -0.8978000283241272, -0.5501999855041504, -2.3782999515533447, -0.02759999968111515, 1.0525000095367432 ]

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

-70.7096

null

PW91D

kJ/mol

null

3.4

PW91D

D

-32.693776

kJ/mol

MOPAC_2969/PM7_reference

Methyl cadmium fluoride

2,969

0

1

C[Cd]F

3.1.0

C[Cd]F

2024.03.5

C[Cd]F

20240905

[ "PM7" ]

Methyl cadmium fluoride H=-43.6 HR=PW91D D=3.2 DR=PW91D

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

[ 48, 9, 6, 1, 1, 1 ]

[ "Cd", "F", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.9354000091552734, 0, 0, -2.0683999061584473, 0, -0.00009999999747378752, -2.3578999042510986, -0.9157000184059143, 0.5249999761581421, -2.358099937438965, 0.9124000072479248, 0.5307000279426575, -2.3582000732421875, 0.0032999999821186066, -1.0556000471115112 ]

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

-182.4224

null

PW91D

kJ/mol

null

3.2

PW91D

D

-100.39508

kJ/mol

MOPAC_2970/PM7_reference

Methyl cadmium

2,970

0

2

C[Cd]

3.1.0

C[Cd]

2024.03.5

C[Cd]

20240905

[ "SYMMETRY", "PM7" ]

Methyl cadmium H=49.9 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 48, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1679999828338623, 0, 0, 2.427500009536743, 0, 1.051800012588501, 2.427500009536743, -0.9108999967575073, -0.5259000062942505, 2.427500009536743, 0.9108999967575073, -0.5259000062942505 ]

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

208.7816

null

NIST

kJ/mol

null

168.397632

kJ/mol

MOPAC_2971/PM7_reference

Methyl carbamate

2,971

0

1

COC(=O)N

3.1.0

COC(N)=O

2024.03.5

COC(=O)N

20240905

[ "PM7" ]

Methyl carbamate H=-101.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.2094999551773071, 0, 0, 2.0120999813079834, 0, 1.1150000095367432, 1.9895000457763672, 0, -1.1272000074386597, 1.2477999925613403, 0.000699999975040555, -2.344899892807007, 3.0065999031066895, -0.00009999999747378752, 1.048799991607666, 1.597100019454956, -0.00019999999494757503, 2.024199962615967, 0.6337000131607056, -0.9043999910354614, -2.415600061416626, 0.617900013923645, 0.8953999876976013, -2.4070000648498535, 2.0380001068115234, 0.010700000450015068, -3.1052000522613525 ]

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

-425.0944

null

NIST

kJ/mol

null

-386.05768

kJ/mol

MOPAC_2972/PM7_reference

Methyl cesium

2,972

0

1

C[Cs]

3.1.0

C[Cs]

2024.03.5

C[Cs]

20240905

[ "PM7" ]

Methyl cesium H=12.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 6, 55, 1, 1, 1 ]

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

[ 0, 0, 0, 2.7014999389648438, 0, 0, -0.23479999601840973, 0, -1.0257999897003174, -0.2214999943971634, -0.8906999826431274, 0.5149999856948853, -0.22509999573230743, 0.8892999887466431, 0.5157999992370605 ]

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

51.0448

null

PW91D

kJ/mol

null

-2.686128

kJ/mol

MOPAC_2973/PM7_reference

Methyl chloride

2,973

0

1

CCl

3.1.0

CCl

2024.03.5

CCl

20240905

[ "SYMMETRY", "PM7" ]

Methyl chloride H=-20.00 HR=JANAF86 I=11.3 IR=LLNBS82 D=1.89 DR=WHSMC03 S=56.07 CP=9.75

[ 1, 2, 3, 4, 5 ]

[ 17, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7692999839782715, 0, 0, 2.1113998889923096, 0, 1.0371999740600586, 2.1113998889923096, -0.8982999920845032, -0.5185999870300293, 2.1113998889923096, 0.8982999920845032, -0.5185999870300293 ]

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

-83.68

null

JANAF86

kJ/mol

11.3

null

LLNBS82

eV

234.59688

J/mol/K

40.794

J/mol/K

1.89

WHSMC03

D

-69.186624

kJ/mol

MOPAC_2974/PM7_reference

Methyl cyanoacetate

2,974

0

1

COC(=O)CC#N

3.1.0

COC(=O)CC#N

2024.03.5

COC(=O)CC#N

20240905

[ "PM7" ]

Methyl cyanoacetate H=-58.15 HR=NIST

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

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

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

[ 0, 0, 0, 1.4264999628067017, 0, 0, 2.0169999599456787, 0, 1.22160005569458, 1.4093999862670898, -0.0005000000237487257, 2.2544000148773193, 3.5132999420166016, -0.003700000001117587, 1.017799973487854, 4.219699859619141, 0.09160000085830688, 2.26990008354187, 4.809599876403809, 0.1678999960422516, 3.260999917984009, -0.37689998745918274, -0.9036999940872192, 0.49149999022483826, -0.37770000100135803, 0.8974999785423279, 0.5020999908447266, -0.24250000715255737, 0.005900000222027302, -1.0693000555038452, 3.807300090789795, -0.9323999881744385, 0.4578999876976013, 3.7997000217437744, 0.8364999890327454, 0.328900009393692 ]

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

-243.2996

null

NIST

kJ/mol

null

-246.316264

kJ/mol

MOPAC_2975/PM7_reference

Methyl cyclopropene

2,975

0

1

CC1=CC1

3.1.0

CC1=CC1

2024.03.5

CC1=CC1

20240905

[ "PM7" ]

Methyl cyclopropene HR=C&P1970 H=58.2

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

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

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

[ 0, 0, 0, 1.5025999546051025, 0, 0, 0.5733000040054321, 0, 1.1823999881744385, 0.5507000088691711, -0.00009999999747378752, 2.626800060272217, -0.8224999904632568, 0, -0.6358000040054321, 2.0590999126434326, 0.8907999992370605, -0.2728999853134155, 2.059299945831299, -0.8906000256538391, -0.27300000190734863, 1.5649000406265259, -0.0026000000070780516, 3.060499906539917, 0.0272000003606081, 0.8876000046730042, 3.0255000591278076, 0.022600000724196434, -0.8851000070571899, 3.0255000591278076 ]

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

243.5088

null

C&P1970

kJ/mol

null

222.383784

kJ/mol

MOPAC_2976/PM7_reference

Methyl ethyl ether

2,976

0

1

COCC

3.1.0

CCOC

2024.03.5

CCOC

20240905

[ "PM7" ]

Methyl ethyl ether H=-51.7 HR=G3-99

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

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

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

[ 0, 0, 0, 1.4139000177383423, 0, 0, 1.968000054359436, 0, 1.3128000497817993, 3.4753000736236572, 0.0017000000225380063, 1.0831999778747559, -0.3944000005722046, -0.8992999792098999, 0.4830000102519989, -0.3935000002384186, 0.9039999842643738, 0.4747999906539917, -0.24580000340938568, -0.005100000184029341, -1.070099949836731, 1.6289000511169434, 0.9010999798774719, 1.8524999618530273, 1.631100058555603, -0.9025999903678894, 1.8516000509262085, 3.787600040435791, -0.8823000192642212, 0.511900007724762, 3.783099889755249, 0.879800021648407, 0.5004000067710876, 4.02370023727417, 0.008799999952316284, 2.029900074005127 ]

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

-216.3128

null

G3-99

kJ/mol

null

-217.300224

kJ/mol

MOPAC_2977/PM7_reference

Methyl ethyl ketone

2,977

0

1

CCC(=O)C

3.1.0

CCC(C)=O

2024.03.5

CCC(=O)C

20240905

[ "PM7" ]

Methyl ethyl ketone H=-57.1 HR=G3-99

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

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

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

[ 0, 0, 0, 1.503000020980835, 0, 0, 2.166599988937378, 0, 1.357200026512146, 3.68530011177063, 0.0034000000450760126, 1.2278000116348267, 2.13070011138916, 0.00019999999494757503, -1.0276000499725342, -0.4041000008583069, -0.8801000118255615, 0.5146999955177307, -0.40290001034736633, 0.8925999999046326, 0.49399998784065247, -0.39590001106262207, -0.01119999960064888, -1.027500033378601, 1.82669997215271, 0.8812000155448914, 1.9375, 1.8312000036239624, -0.8848000168800354, 1.934999942779541, 4.040500164031982, -0.8766999840736389, 0.6747000217437744, 4.035799980163574, 0.8812999725341797, 0.6680999994277954, 4.17579984664917, 0.00860000029206276, 2.206399917602539 ]

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

-238.9064

null

G3-99

kJ/mol

null

-248.558888

kJ/mol

MOPAC_2978/PM7_reference

Methyl ethyl phosphate anion

2,978

-1

1

CO[P-](=O)(OCC)[O]

3.1.0

CCO[P+2](=O)([O-])OC

2024.03.5

CCOP(=O)([O])OC

20240905

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

Methyl ethyl phosphate anion H=-292.3 HR=PW91D

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

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

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

[ 0, 0, 0, 1.4845999479293823, 0, 0, -0.3319000005722046, 0, -2.671799898147583, -0.20399999618530273, -2.5622000694274902, 0.848800003528595, -0.5471000075340271, -0.6513000130653381, -1.4257999658584595, -0.8396000266075134, 1.1577999591827393, 0.39730000495910645, -0.6445000171661377, -1.2085000276565552, 0.9085000157356262, -0.8008000254631042, 0.9911999702453613, -2.7337000370025635, -0.8446000218391418, -0.6894000172615051, -3.3608999252319336, 0.7290999889373779, 0.07100000232458115, -2.946500062942505, 0.7044000029563904, -2.8550000190734863, 2.0569000244140625, -1.1657999753952026, -3.1108999252319336, 0.9401999711990356, 0.28349998593330383, -2.876300096511841, -0.09139999747276306, 0.319599986076355, -2.347599983215332, 2.948499917984009, 0.7742999792098999, -3.922800064086914, 2.2548000812530518, 1.7122999429702759, -2.458400011062622, 1.8832000494003296 ]

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

-1,222.9832

null

PW91D

kJ/mol

null

-1,181.908872

kJ/mol

MOPAC_2979/PM7_reference

Methyl formate

2,979

0

1

COC=O

3.1.0

COC=O

2024.03.5

COC=O

20240905

[ "SYMMETRY", "PM7" ]

Methyl formate DR=NLM1967 I=11.02 IR=ST1972 D=1.77 H=-83.6000 HR=SWS1969

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

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

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

[ 0, 0, 0, 1.201200008392334, 0, 0, 1.941499948501587, 1.13100004196167, 0, 1.2324999570846558, 2.3645999431610107, 0, 1.885699987411499, -0.8474000096321106, 0, 2.033400058746338, 3.114000082015991, 0, 0.6118000149726868, 2.442699909210205, -0.8988000154495239, 0.6118000149726868, 2.442699909210205, 0.8988000154495239 ]

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

-349.7824

null

SWS1969

kJ/mol

11.02

null

ST1972

eV

null

1.77

NLM1967

D

-351.326296

kJ/mol

MOPAC_2980/PM7_reference

Methyl gold(I)

2,980

0

1

C[Au]

3.1.0

C[Au]

2024.03.5

C[Au]

20240905

[ "PM7" ]

Methyl gold(I) H=67.3 HR=PW91D D=0.461 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 79, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1712000370025635, 0, 0, 2.400599956512451, 0, 1.058899998664856, 2.4005000591278076, -0.9168999791145325, -0.529699981212616, 2.4001998901367188, 0.9172000288963318, -0.5292999744415283 ]

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

281.5832

null

PW91D

kJ/mol

null

0.461

PW91D

D

241.651104

kJ/mol

MOPAC_2981/PM7_reference

Methyl gold(III) difluoride

2,981

0

1

C[Au](F)F

3.1.0

C[Au](F)F

2024.03.5

C[Au](F)F

20240905

[ "UHF", "XYZ", "PM7" ]

Methyl gold(III) difluoride D=2.462 DR=PW91D H=-10.0 HR=PW91D

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

[ 79, 9, 9, 6, 1, 1, 1 ]

[ "Au", "F", "F", "C", "H", "H", "H" ]

[ 0.002099999925121665, 0.051500000059604645, 0.0003000000142492354, 1.6150000095367432, 0.04699999839067459, 0.0005000000237487257, -1.6053999662399292, 0.13120000064373016, 0.0006000000284984708, -0.09539999812841415, -2.1089000701904297, -0.018400000408291817, 0.9401000142097473, -2.438699960708618, -0.01119999960064888, -0.6309000253677368, -2.324399948120117, -0.939300000667572, -0.6486999988555908, -2.3405001163482666, 0.8876000046730042 ]

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

-41.84

null

PW91D

kJ/mol

null

2.462

PW91D

D

7.271792

kJ/mol

MOPAC_2982/PM7_reference

Methyl hexanoate

2,982

0

1

CCCCCC(=O)OC

3.1.0

CCCCCC(=O)OC

2024.03.5

CCCCCC(=O)OC

20240905

[ "PM7" ]

Methyl hexanoate H=-118.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.0952999591827393, 0, 0, 1.5806000232696533, 0, 1.3384000062942505, 1.246000051498413, 1.079200029373169, 2.097399950027466, 1.8350000381469727, 0.9190999865531921, 3.4656999111175537, 1.476199984550476, 2.1254000663757324, 4.337100028991699, 2.0773000717163086, 1.9780000448226929, 5.738900184631348, 1.7136000394821167, 3.188699960708618, 6.609399795532227, 0.5788000226020813, 1.983199954032898, 1.669100046157837, 1.944200038909912, 2.156399965286255, 8.519200325012207, 3.405400037765503, 2.9856998920440674, 7.972899913787842, 2.058300018310547, 3.914900064468384, 8.635600090026855, 1.4769999980926514, 0.8723999857902527, -0.541100025177002, 1.4986000061035156, -0.9330000281333923, -0.4092000126838684, 1.4713000059127808, -0.024800000712275505, 3.925600051879883, 2.9372000694274902, 0.7986999750137329, 3.390199899673462, 0.3749000132083893, 2.236999988555908, 4.39769983291626, 1.8336000442504883, 3.0597000122070312, 3.8592000007629395, 1.7143000364303589, 1.048699975013733, 6.216100215911865, 3.177000045776367, 1.8770999908447266, 5.67549991607666, 2.0732998847961426, 4.120500087738037, 6.132800102233887, 0.6136999726295471, 3.289799928665161, 6.677800178527832, 2.312700033187866, 3.0534000396728516, 8.009099960327148 ]

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

-493.712

null

NIST

kJ/mol

null

-487.804192

kJ/mol

MOPAC_2983/PM7_reference

Methyl hydroxyacetate

2,983

0

1

COC(=O)CO

3.1.0

COC(=O)CO

2024.03.5

COC(=O)CO

20240905

[ "PM7" ]

Methyl hydroxyacetate H=-133.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4263999462127686, 0, 0, 2.0213000774383545, 0, 1.2130999565124512, 3.5230000019073486, -0.00039999998989515007, 1.0600999593734741, 4.168000221252441, 0.019300000742077827, 2.3097000122070312, 1.4190000295639038, -0.0020000000949949026, 2.2558000087738037, -0.24320000410079956, -0.0005000000237487257, -1.0693000555038452, -0.37770000100135803, 0.9003000259399414, 0.4964999854564667, -0.3779999911785126, -0.8996000289916992, 0.4975999891757965, 3.882200002670288, 0.8984000086784363, 0.515999972820282, 3.8821001052856445, -0.911899983882904, 0.5372999906539917, 3.5134999752044678, -0.006099999882280827, 3.0495998859405518 ]

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

-556.8904

null

NIST

kJ/mol

null

-552.275448

kJ/mol

MOPAC_2984/PM7_reference

Methyl iodide

2,984

0

1

CI

3.1.0

CI

2024.03.5

CI

20240905

[ "SYMMETRY", "PM7" ]

Methyl iodide H=3.4 HR=C&P1970 D=1.65 DR=NLM1967 I=9.5 IR=LLNBS82 S=60.73 CP=10.54

[ 1, 2, 3, 4, 5 ]

[ 53, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1417999267578125, 0, 0, 2.4974000453948975, 0, 1.0317000150680542, 2.4974000453948975, -0.8934999704360962, -0.5159000158309937, 2.4974000453948975, 0.8934999704360962, -0.5159000158309937 ]

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

14.2256

null

C&P1970

kJ/mol

9.5

null

LLNBS82

eV

254.09432

J/mol/K

44.09936

J/mol/K

1.65

NLM1967

D

15.058216

kJ/mol

MOPAC_2985/PM7_reference

Methyl isocyanide

2,985

0

1

C[N]#[C]

3.1.0

[C-]#[N+]C

2024.03.5

C[N]#[C]

20240905

[ "PM7" ]

Methyl isocyanide D=3.85 H=39.08 I=11.32 IR=LLNBS82 HR=NIST DR=NLM1967

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

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

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

[ 0, 0, 0, 1.4192999601364136, 0, 0, 1.812999963760376, 0, 1.0362000465393066, 1.8128999471664429, -0.8974000215530396, -0.5181000232696533, 1.8128000497817993, 0.8974000215530396, -0.5181000232696533, -1.176200032234192, 0, 0 ]

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

163.51072

null

NIST

kJ/mol

11.32

null

LLNBS82

eV

null

3.85

NLM1967

D

162.816176

kJ/mol

MOPAC_2986/PM7_reference

Methyl isothiocyanate

2,986

0

1

CN=C=S

3.1.0

CN=C=S

2024.03.5

CN=C=S

20240905

[ "PM7" ]

Methyl isothiocyanate D=4.03 H=27.1 HR=WEPH1968 DR=MCC1963 I=9.37 IR=LLNBS82

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

[ 7, 6, 1, 1, 1, 6, 16 ]

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

[ -0.012400000356137753, 0.007899999618530273, -0.017799999564886093, 1.3747999668121338, -0.18469999730587006, -0.2434999942779541, 1.9364999532699585, 0.7702999711036682, -0.1696999967098236, 1.779099941253662, -0.8787999749183655, 0.5264000296592712, 1.56659996509552, -0.6313999891281128, -1.2416000366210938, -1.0715999603271484, 0.4952999949455261, -0.27140000462532043, -2.5508999824523926, 0.9944999814033508, -0.3946000039577484 ]

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

113.3864

null

WEPH1968

kJ/mol

9.37

null

LLNBS82

eV

null

4.03

MCC1963

D

130.030352

kJ/mol

MOPAC_2987/PM7_reference

Methyl lithium

2,987

0

1

[Li]C

3.1.0

[Li]C

2024.03.5

[Li]C

20240905

[ "SYMMETRY", "PM7" ]

Methyl lithium HR=SLW1991 H=25.2 D=5.71 DR=AKF1993

[ 1, 2, 3, 4, 5 ]

[ 3, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9766000509262085, 0, 0, 2.293600082397461, 0, 1.0166000127792358, 2.293600082397461, -0.8804000020027161, -0.5083000063896179, 2.293600082397461, 0.8804000020027161, -0.5083000063896179 ]

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

105.4368

null

SLW1991

kJ/mol

null

5.71

AKF1993

D

95.993512

kJ/mol

MOPAC_2988/PM7_reference

Methyl magnesium fluoride

2,988

0

1

C[Mg]F

3.1.0

C[Mg]F

2024.03.5

C[Mg]F

20240905

[ "SYMMETRY", "PM7" ]

Methyl magnesium fluoride H=-74.6 HR=GPSS1993

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

[ 12, 6, 1, 1, 1, 9 ]

[ "Mg", "C", "H", "H", "H", "F" ]

[ 0, 0, 0, 2.0460000038146973, 0, 0, 2.3928000926971436, 0, 1.0230000019073486, 2.3928000926971436, -0.8859000205993652, -0.5115000009536743, 2.3928000926971436, 0.8859000205993652, -0.5115000009536743, -1.730299949645996, 0, 0 ]

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

-312.1264

null

GPSS1993

kJ/mol

null

-350.656856

kJ/mol

MOPAC_2989/PM7_reference

Methyl magnesium hydride

2,989

0

1

C[MgH]

3.1.0

C[MgH]

2024.03.5

C[MgH]

20240905

[ "PM7" ]

Methyl magnesium hydride H=28.4 HR=GPSS1993

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

[ 12, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0778000354766846, 0, 0, 2.412899971008301, 0, 1.019700050354004, 2.412899971008301, -0.8828999996185303, -0.510200023651123, 2.412400007247925, 0.883400022983551, -0.5097000002861023, -1.6818000078201294, 0, 0.00009999999747378752 ]

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

118.8256

null

GPSS1993

kJ/mol

null

50.362808

kJ/mol

MOPAC_2990/PM7_reference

Methyl methoxy palladium(II)

2,990

0

1

C=O.C[PdH]

3.1.0

C=O.C[Pd]

2024.03.5

C[PdH].C=O

20240905

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

Methyl methoxy palladium(II) H=17.98 HR=PW91D D=1.68 DR=PW91D

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

[ 46, 8, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.196700096130371, 0, 0, 1.7961000204086304, 0, 1.1966999769210815, -1.881500005722046, 0.04179999977350235, -0.4706999957561493, 1.6505999565124512, 0.9624000191688538, 1.6828999519348145, 0.6032000184059143, 1.3954999446868896, -0.3407999873161316, 1.8869999647140503, -0.9110999703407288, 1.7740000486373901, -2.756200075149536, -0.565500020980835, -0.5647000074386597, -1.9819999933242798, 0.8733000159263611, 0.2287999987602234, -1.4594000577926636, 0.3707999885082245, -1.436400055885315 ]

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

75.22832

null

PW91D

kJ/mol

null

1.68

PW91D

D

127.503216

kJ/mol

MOPAC_2991/PM7_reference

Methyl N,N-,a,a-tetramethylglycinate

2,991

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Methyl N,N-,a,a-tetramethylglycinate H=-108.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.5418000221252441, 0, 0, 2.2709999084472656, 0, 0.9534000158309937, 2.0185000896453857, -0.043800000101327896, -1.2725000381469727, -0.38589999079704285, 1.4257999658584595, -0.12929999828338623, -0.1736000031232834, 1.9693000316619873, -1.4878000020980835, -1.7767000198364258, 1.688599944114685, 0.2987000048160553, 3.43530011177063, -0.02879999950528145, -1.4105000495910645, -0.5205000042915344, -0.9312999844551086, -1.1054999828338623, -0.40860000252723694, -0.5626000165939331, 1.3727999925613403, 0.8540999889373779, 1.7582999467849731, -1.829200029373169, -0.8738999962806702, 1.5907000303268433, -2.2460999488830566, -0.2703000009059906, 3.068000078201294, -1.4358999729156494, -2.530100107192993, 1.0544999837875366, -0.19040000438690186, -1.8490999937057495, 1.5547000169754028, 1.3916000127792358, -2.0260000228881836, 2.7439000606536865, 0.09560000151395798, 3.8401999473571777, 0.9054999947547913, -1.0069999694824219, 3.8749001026153564, -0.8889999985694885, -0.8942999839782715, 3.5792999267578125, -0.0949999988079071, -2.4946000576019287, -1.61489999294281, -0.921999990940094, -1.1452000141143799, -0.14880000054836273, -0.6431999802589417, -2.0969998836517334, -0.20229999721050262, -1.966599941253662, -0.9380999803543091, -0.10949999839067459, 0.12330000102519989, 2.180799961090088, -1.4866000413894653, -0.732699990272522, 1.4434000253677368, 0.09290000051259995, -1.5180000066757202, 1.5728000402450562 ]

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

-452.2904

null

NIST

kJ/mol

null

-409.4044

kJ/mol

MOPAC_2992/PM7_reference

Methyl N,N-dimethylalaninate

2,992

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Methyl N,N-dimethylalaninate H=-94.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.475600004196167, 0, 0, 1.9124000072479248, 0, 1.464400053024292, 1.779099941253662, -0.8633000254631042, 2.289299964904785, 2.5553998947143555, 1.1668000221252441, 1.72160005569458, 3.0239999294281006, 1.3464000225067139, 3.052999973297119, -0.5314000248908997, 0.4555000066757202, -1.3020999431610107, -0.593999981880188, -1.2964999675750732, 0.3788999915122986, 2.1726999282836914, -1.1785999536514282, -0.6897000074386597, 1.8138999938964844, 0.9639999866485596, -0.47780001163482666, 3.474400043487549, 2.345099925994873, 3.027600049972534, 2.1854000091552734, 1.305899977684021, 3.7572999000549316, 3.764699935913086, 0.5781999826431274, 3.299799919128418, -0.15569999814033508, 1.4699000120162964, -1.5169999599456787, -0.2842999994754791, -0.19910000264644623, -2.150700092315674, -1.6303000450134277, 0.5289000272750854, -1.2264000177383423, -0.4772999882698059, -2.091200113296509, -0.3716000020503998, -0.15530000627040863, -1.6491999626159668, 1.3310999870300293, -1.6711000204086304, -1.1404000520706177, 0.5637000203132629, 3.2588000297546387, -1.0329999923706055, -0.7276999950408936, 1.9900000095367432, -2.1249001026153564, -0.16220000386238098, 1.81850004196167, -1.299399971961975, -1.719499945640564 ]

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

-394.5512

null

NIST

kJ/mol

null

-394.178824

kJ/mol

MOPAC_2993/PM7_reference

Methyl n-butyl sulfone

2,993

0

1

CCCCS(=O)(=O)C

3.1.0

CCCC[S+4](C)(=O)=O

2024.03.5

CCCCS(=O)(=O)C

20240905

[ "PM7" ]

Methyl n-butyl sulfone H=-109.87 HR=NIST

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

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

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

[ 0, 0, 0, 1.0963000059127808, 0, 0, -0.8450000286102295, 0, -6.622300148010254, -0.10400000214576721, 0.7964000105857849, -5.206200122833252, -0.642300009727478, -0.2061000019311905, -3.813499927520752, -0.08410000056028366, 0.33239999413490295, -2.4946999549865723, -0.560699999332428, -0.5335000157356262, -1.3178999423980713, 1.3312000036239624, 0.656000018119812, -5.327899932861328, -0.7071999907493591, 2.1054999828338623, -5.076000213623047, -0.328900009393692, 1.0286999940872192, 0.18850000202655792, -0.3273000121116638, -0.6100000143051147, 0.848800003528595, -0.4945000112056732, -1.0283000469207764, -6.753499984741211, -1.9381999969482422, -0.007699999958276749, -6.573500156402588, -0.5814999938011169, 0.5375000238418579, -7.545100212097168, -1.7467999458312988, -0.22589999437332153, -3.765700101852417, -0.31769999861717224, -1.2538000345230103, -3.951900005340576, 1.0262999534606934, 0.3504999876022339, -2.5118000507354736, -0.40119999647140503, 1.3839999437332153, -2.329699993133545, -1.6656999588012695, -0.5483999848365784, -1.2770999670028687, -0.24529999494552612, -1.583299994468689, -1.4631999731063843 ]

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

-459.69608

null

NIST

kJ/mol

null

-440.926656

kJ/mol

MOPAC_2994/PM7_reference

Methyl neopentyl ketone

2,994

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Methyl neopentyl ketone H=-76.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.205399990081787, 0, 0, 1.9628000259399414, 0, 1.2979999780654907, 1.9958000183105469, 0.00860000029206276, -1.312999963760376, 3.0074000358581543, 1.1592999696731567, -1.2896000146865845, 2.7076001167297363, -1.3417999744415283, -1.45169997215271, 1.0188000202178955, 0.2037999927997589, -2.476900100708008, 2.9688000679016113, -0.4221000075340271, 1.212399959564209, 2.060699939727783, 1.0283000469207764, 1.6759999990463257, 1.4190000295639038, -0.567300021648407, 2.0678000450134277, 2.5116000175476074, 2.1243999004364014, -1.132599949836731, 3.7548000812530518, 1.0341999530792236, -0.49939998984336853, 3.54830002784729, 1.2239999771118164, -2.2411999702453613, 3.4679999351501465, -1.4917999505996704, -0.6787999868392944, 1.9961999654769897, -2.174799919128418, -1.3894000053405762, 3.212599992752075, -1.4193999767303467, -2.421999931335449, 0.26739999651908875, -0.5968000292778015, -2.5018999576568604, 0.4650999903678894, 1.145900011062622, -2.378700017929077, 1.5351999998092651, 0.21299999952316284, -3.440999984741211 ]

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

-320.4944

null

NIST

kJ/mol

null

-293.453208

kJ/mol

MOPAC_2995/PM7_reference

Methyl nickel(II) bromide

2,995

0

3

C[Ni]Br

3.1.0

C[Ni]Br

2024.03.5

C[Ni]Br

20240905

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

Methyl nickel(II) bromide I=5.08 IR=PW91D D=3.24 DR=PW91D H=24.65 H=24.7 HR=PW91D

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

[ 28, 35, 6, 1, 1, 1 ]

[ "Ni", "Br", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.2209999561309814, 0, 0, -1.9261000156402588, 0, -0.0012000000569969416, -2.243499994277954, -0.0012000000569969416, -1.042799949645996, -2.268699884414673, -0.896399974822998, 0.510699987411499, -2.269200086593628, 0.8960999846458435, 0.5103999972343445 ]

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

103.3448

null

PW91D

kJ/mol

5.08

null

PW91D

eV

null

3.24

PW91D

D

-8.656696

kJ/mol

MOPAC_2996/PM7_reference

Methyl nickel(II) chloride

2,996

0

1

C[Ni]Cl

3.1.0

C[Ni]Cl

2024.03.5

C[Ni]Cl

20240905

[ "PM7" ]

Methyl nickel(II) chloride I=5.64 IR=PW91D D=4.39 DR=PW91D H=37.2 HR=PW91D

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

[ 28, 17, 6, 1, 1, 1 ]

[ "Ni", "Cl", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.154099941253662, 0, 0, -1.9214999675750732, 0, -0.07329999655485153, -2.2065000534057617, 0.011500000022351742, -1.125499963760376, -2.2841999530792236, -0.9042999744415283, 0.41350001096725464, -2.285799980163574, 0.8906999826431274, 0.43650001287460327 ]

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

155.6448

null

PW91D

kJ/mol

5.64

null

PW91D

eV

null

4.39

PW91D

D

104.152312

kJ/mol

MOPAC_2997/PM7_reference

Methyl nickel(II) fluoride

2,997

0

1

C[Ni]F

3.1.0

C[Ni]F

2024.03.5

C[Ni]F

20240905

[ "PM7" ]

Methyl nickel(II) fluoride I=5.16 IR=PW91D D=3.59 DR=PW91D H=-8.3 HR=PW91D

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

[ 28, 9, 6, 1, 1, 1 ]

[ "Ni", "F", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.61489999294281, 0, 0, -1.913599967956543, 0, -0.015399999916553497, -2.2365000247955322, 0.0364999994635582, -1.0565999746322632, -2.25219988822937, -0.9174000024795532, 0.4672999978065491, -2.2548999786376953, 0.8794000148773193, 0.5311999917030334 ]

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

-34.7272

null

PW91D

kJ/mol

5.16

null

PW91D

eV

null

3.59

PW91D

D

-42.576384

kJ/mol

MOPAC_2998/PM7_reference

Methyl nickel(II) iodide

2,998

0

1

[I].[CH3].[Ni]

3.1.0

I.[CH3-].[Ni]

2024.03.5

[CH3].[Ni].[I]

20240905

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

Methyl nickel(II) iodide I=5.01 IR=PW91D D=3.04 DR=PW91D H=37.0 HR=PW91D

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

[ 28, 53, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3915998935699463, 0, 0, -2.08270001411438, 0, 0.0038999998942017555, -3.155900001525879, -0.00800000037997961, 0.010400000028312206, -1.6632000207901, 0.6958000063896179, 0.7882999777793884, -1.6633000373840332, -0.6876000165939331, -0.7886000275611877 ]

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

154.808

null

PW91D

kJ/mol

5.01

null

PW91D

eV

null

3.04

PW91D

D

68.391664

kJ/mol

MOPAC_2999/PM7_reference

Methyl nitrate

2,999

0

1

CON(=O)=O

3.1.0

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

2024.03.5

CON(=O)=O

20240905

[ "PM7" ]

Methyl nitrate HR=C&P1970 H=-29.11 S=73.08 CP=18.31

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

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

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

[ 0, 0, 0, 1.095900058746338, 0, 0, -0.3910999894142151, 0, -1.028499960899353, -0.38760000467300415, -0.8568000197410583, 0.5620999932289124, -0.5151000022888184, 1.2279000282287598, 0.49900001287460327, -0.19009999930858612, 1.4916000366210938, 1.841599941253662, -0.6428999900817871, 2.538800001144409, 2.2225000858306885, 0.47540000081062317, 0.669700026512146, 2.4235000610351562 ]

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

-121.79624

null

C&P1970

kJ/mol

null

305.76672

J/mol/K

76.60904

J/mol/K

null

-131.536592

kJ/mol

MOPAC_3000/PM7_reference

Methyl nitrite

3,000

0

1

CO[N][O]

3.1.0

CO[N-][O-]

2024.03.5

CO[N][O]

20240905

[ "PM7" ]

Methyl nitrite HR=C&P1970 H=-15.8 I=11.0 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.4275000095367432, 0, 0, 1.909999966621399, 0, 1.2968000173568726, 3.085900068283081, 0.00019999999494757503, 1.3245999813079834, -0.2371000051498413, -0.0012000000569969416, -1.0719000101089478, -0.390500009059906, 0.9013000130653381, 0.48260000348091125, -0.39089998602867126, -0.9000999927520752, 0.4846999943256378 ]

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

-66.1072

null

C&P1970

kJ/mol

11

null

LLNBS82

eV

null

-80.295144

kJ/mol