molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2601/PM7_reference

In(III)O6 (ACACIN)

2,601

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

In(III)O6 (ACACIN) H=-309.6 HR=PW91D

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

[ 49, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.1679000854492188, 0, 0, 0.2574999928474426, 0, -2.1512999534606934, -0.07329999655485153, 2.1521999835968018, 0.23250000178813934, -0.23119999468326569, -2.1559998989105225, 0.0012000000569969416, -2.84879994392395, 1.2553999423980713, -0.17949999868869781, -2.400599956512451, 2.5660998821258545, 0.008100000210106373, -1.0637999773025513, 2.9228999614715576, 0.20340000092983246, -0.7010999917984009, 4.371399879455566, 0.4066999852657318, -4.3221001625061035, 0.9894999861717224, -0.3521000146865845, -0.40610000491142273, -4.392000198364258, 0.565500020980835, -0.18379999697208405, -2.61929988861084, 2.3297998905181885, -0.04830000177025795, -1.3186999559402466, 2.8229000568389893, 0.02500000037252903, -1.0902999639511108, 4.310699939727783, -0.2644999921321869, -2.948199987411499, 0.9736999869346619, 1.3178000450134277, -0.030899999663233757, -2.8225998878479004, 2.625699996948242, -0.03620000183582306, -2.3299999237060547, 2.9605000019073486, -0.015300000086426735, -0.9731000065803528, 4.411099910736084, -0.01600000075995922, -0.5645999908447266, 1.0827000141143799, -0.055799998342990875, -4.310999870300293, -3.1398000717163086, 3.3577001094818115, 0.006800000090152025, 0.3864000141620636, 4.501399993896484, 0.5174000263214111, -1.176800012588501, 4.76800012588501, 1.3127000331878662, -1.0273000001907349, 4.9816999435424805, -0.44440001249313354, -4.888199806213379, 1.3384000062942505, 0.5202999711036682, -4.523900032043457, -0.08550000190734863, -0.476500004529953, -4.711400032043457, 1.5056999921798706, -1.238800048828125, -0.4025000035762787, -4.502299785614014, -0.5296000242233276, -1.3504999876022339, -4.809700012207031, 0.9376999735832214, 0.41510000824928284, -4.997900009155273, 0.967199981212616, -0.22910000383853912, -3.4291000366210938, 3.047800064086914, 0.15160000324249268, -0.022600000724196434, 4.5472002029418945, 0.8737000226974487, -1.6309000253677368, 4.748199939727783, -0.890999972820282, -1.436400055885315, 4.805300235748291, 3.4356000423431396, -0.05719999969005585, -3.0490000247955322, 4.91949987411499, -0.9180999994277954, -0.9269999861717224, 4.519400119781494, 0.013799999840557575, 0.5304999947547913, 4.933599948883057, 0.8572999835014343, -0.9750000238418579, 0.007699999958276749, -0.039500001817941666, -4.547800064086914, 1.5074000358581543, -0.963699996471405, -4.757699966430664, 1.5463999509811401, 0.8118000030517578, -4.796500205993652, -2.146699905395508, 0.2159000039100647, -0.21459999680519104, 0.018200000748038292, -0.2599000036716461, 2.151900053024292 ]

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

-1,295.3664

null

PW91D

kJ/mol

null

-1,236.200456

kJ/mol

MOPAC_2602/PM7_reference

In(III)S2N2Cl (TUPBAH)

2,602

0

1

Cl[In]1[NH](CC[NH]1CC([S])(C)C)CC([S])(C)C

3.1.0

CC(C)([S-])C[NH+]1CC[NH+](CC(C)(C)[S-])[In]1Cl

2024.03.5

CC(C)(C[NH]1CC[NH](CC(C)(C)[S])[In]1Cl)[S]

20240905

[ "PM7" ]

In(III)S2N2Cl (TUPBAH) H=-90.1 HR=PW91D

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

[ 49, 16, 16, 7, 6, 6, 17, 6, 6, 7, 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, 6, 6 ]

[ "In", "S", "S", "N", "C", "C", "Cl", "C", "C", "N", "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", "C", "C" ]

[ 0, 0, 0, 2.483299970626831, 0, 0, -0.8475000262260437, 0, -2.329400062561035, 0.3930000066757202, 1.7723000049591064, 1.5219000577926636, 2.870300054550171, 0.47920000553131104, 2.7209999561309814, 4.195400238037109, 1.836300015449524, 1.090000033378601, -0.9617000222206116, -1.455199956893921, 1.6682000160217285, -2.564199924468994, 0.705299973487854, -2.1294000148773193, -2.592099905014038, 1.7598999738693237, -0.9952999949455261, -2.1152000427246094, 1.1657999753952026, 0.29159998893737793, -2.0346999168395996, 2.1912999153137207, 1.3731000423431396, -3.5606000423431396, -0.4185999929904938, -1.8624999523162842, -2.9107000827789307, 1.4112000465393066, -3.440000057220459, -0.635200023651123, 2.8469998836517334, 1.368899941444397, 1.843000054359436, 2.922600030899048, 0.43860000371932983, 1.9911999702453613, 3.0473999977111816, 2.2098000049591064, 3.031399965286255, 1.170699954032898, 3.5546998977661133, 3.6909000873565674, -0.2551000118255615, 2.7528998851776123, 1.9594999551773071, -0.09510000050067902, 2.9351999759674072, 4.222599983215332, 2.358099937438965, 0.12430000305175781, 4.481599807739258, 2.5564000606536865, 1.8646999597549438, 4.992400169372559, 1.0780999660491943, 1.0543999671936035, -1.9484000205993652, 2.626499891281128, -1.263800024986267, -3.6245999336242676, 2.158099889755249, -0.8902999758720398, -2.8143999576568604, 2.975600004196167, 1.2741999626159668, -2.216399908065796, 1.6887999773025513, 2.3529999256134033, -4.5792999267578125, -0.03550000116229057, -1.7381999492645264, -3.318700075149536, -1.016800045967102, -0.974399983882904, -3.590100049972534, -1.1324000358581543, -2.700700044631958, -2.209399938583374, 2.2200000286102295, -3.682499885559082, -2.890000104904175, 0.7156000137329102, -4.292600154876709, -3.9175000190734863, 1.8430999517440796, -3.4119999408721924, -0.5692999958992004, 3.602299928665161, 2.1800999641418457, -0.46219998598098755, 3.390700101852417, 0.4122999906539917, 0.30149999260902405, 1.351099967956543, 2.4670000076293945, -2.7862000465393066, 0.426800012588501, 0.5831000208854675, 2.8340001106262207, 1.2063000202178955, 1.3808000087738037, 1.7742999792099, 2.3368000984191895, 1.3839000463485718 ]

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

-376.9784

null

PW91D

kJ/mol

null

-390.522008

kJ/mol

MOPAC_2603/PM7_reference

Indium tri-hydroxide

2,603

0

1

O[In](O)O

3.1.0

O[In](O)O

2024.03.5

O[In](O)O

20240905

[ "PM7" ]

Indium tri-hydroxide H=-123.7 HR=PW91D

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

[ 49, 8, 8, 8, 1, 1, 1 ]

[ "In", "O", "O", "O", "H", "H", "H" ]

[ 0, 0, 0, 2.0023000240325928, 0, 0, -1.0003000497817993, 0, -1.7345000505447388, -1.0025999546051025, 0, 1.7330000400543213, 2.4860999584198, 0, -0.8048999905586243, -1.9392000436782837, 0, -1.7516000270843506, -0.548799991607666, 0, 2.5550999641418457 ]

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

-517.5608

null

PW91D

kJ/mol

null

-488.155648

kJ/mol

MOPAC_2604/PM7_reference

Indium tribromide, dimer

2,604

0

1

Br[In](Br)Br.Br[In]Br.[Br]

3.1.0

Br.Br[InH]Br.Br[In](Br)Br

2024.03.5

[Br].Br[In]Br.Br[In](Br)Br

20240905

[ "PM7" ]

Indium tribromide, dimer H=-157.8 HR=PW91D

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

[ 49, 49, 35, 35, 35, 35, 35, 35 ]

[ "In", "In", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.6357998847961426, 0, 0, 1.8176000118255615, 0, -1.8544000387191772, 1.8179999589920044, 0.20090000331401825, 1.8437999486923218, -1.4192999601364136, 2.003499984741211, -0.10639999806880951, -1.1253999471664429, -2.1809000968933105, 0.12039999663829803, 5.050600051879883, 2.009500026702881, -0.11140000075101852, 4.756199836730957, -2.1863999366760254, 0.11509999632835388 ]

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

-660.2352

null

PW91D

kJ/mol

null

-555.492944

kJ/mol

MOPAC_2605/PM7_reference

Indium trichloride, dimer

2,605

0

1

Cl[In](Cl)Cl.Cl[In]Cl.[Cl]

3.1.0

Cl[InH]Cl.Cl[In](Cl)Cl.[Cl-]

2024.03.5

[Cl].Cl[In]Cl.Cl[In](Cl)Cl

20240905

[ "PM7" ]

Indium trichloride, dimer H=-203.5 HR=PW91D

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

[ 49, 49, 17, 17, 17, 17, 17, 17 ]

[ "In", "In", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.539799928665161, 0, 0, 1.7689000368118286, 0, 1.7445000410079956, 1.7694000005722046, -0.043699998408555984, -1.7446000576019287, -1.2160999774932861, -2.0164999961853027, 0.024700000882148743, -1.159000039100647, 2.0495998859405518, -0.025200000032782555, 4.75540018081665, -2.016700029373169, 0.02669999934732914, 4.697500228881836, 2.050299882888794, -0.0272000003606081 ]

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

-851.444

null

PW91D

kJ/mol

null

-752.279016

kJ/mol

MOPAC_2606/PM7_reference

Indium trifluoride, dimer

2,606

0

1

F[In](F)F.F[In]F.[F]

3.1.0

F[InH]F.F[In](F)F.[F-]

2024.03.5

[F].F[In]F.F[In](F)F

20240905

[ "PM7" ]

Indium trifluoride, dimer H=-399.8 HR=PW91D

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

[ 49, 49, 9, 9, 9, 9, 9, 9 ]

[ "In", "In", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 3.2632999420166016, 0, 0, 1.6313999891281128, 0, 1.1719000339508057, 1.6312999725341797, -0.02319999970495701, -1.1722999811172485, -0.9805999994277954, -1.643399953842163, 0.0052999998442828655, -0.9538000226020813, 1.659000039100647, -0.01730000041425228, 4.249499797821045, -1.6398999691009521, 0.02669999934732914, 4.2104997634887695, 1.6627999544143677, -0.013199999928474426 ]

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

-1,672.7632

null

PW91D

kJ/mol

null

-1,701.766688

kJ/mol

MOPAC_2607/PM7_reference

Indium triiodide, dimer

2,607

0

1

I[In](I)I.I[In](I)I

3.1.0

I[In](I)I.I[In](I)I

2024.03.5

[In](I)(I)I.[In](I)(I)I

20240905

[ "PM7" ]

Indium triiodide, dimer H=-75.2 HR=PW91D

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

[ 49, 49, 53, 53, 53, 53, 53, 53 ]

[ "In", "In", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 4.059299945831299, 0, 0, 2.027899980545044, 0, -1.9829000234603882, 2.0292000770568848, 0.1817999929189682, 1.9736000299453735, -1.5954999923706055, 2.1793999671936035, -0.09489999711513519, -1.2589999437332153, -2.389699935913086, 0.11309999972581863, 5.653299808502197, 2.1786000728607178, -0.10849999636411667, 5.318900108337402, -2.3882999420166016, 0.10970000177621841 ]

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

-314.6368

null

PW91D

kJ/mol

null

-378.384224

kJ/mol

MOPAC_2608/PM7_reference

Indium (+++)

2,608

3

1

[In+3]

3.1.0

[InH3]

2024.03.5

[In]

20240905

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

Indium (+++) H=1272 HR=WEPS1982

[ 1 ]

[ 49 ]

[ "In" ]

[ 0, 0, 0 ]

[]

5,322.048

null

WEPS1982

kJ/mol

null

5,336.143896

kJ/mol

MOPAC_2609/PM7_reference

Indium antimonide

2,609

0

1

[In]#[Sb]

3.1.0

[In]#[Sb]

2024.03.5

[In]#[Sb]

20240905

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

Indium antimonide H=82.3 HR=WEPS1982

[ 1, 2 ]

[ 49, 51 ]

[ "In", "Sb" ]

[ 0, 0, 0, 2.194700002670288, 0, 0 ]

[ 1, 2, 3 ]

344.3432

null

WEPS1982

kJ/mol

null

368.06648

kJ/mol

MOPAC_2610/PM7_reference

Indium bromide

2,610

0

1

Br[In]

3.1.0

Br[InH2]

2024.03.5

Br[In]

20240905

[ "GEO-OK", "PM7" ]

Indium bromide H=-13.6 HR=WEPH1968

[ 1, 2 ]

[ 49, 35 ]

[ "In", "Br" ]

[ 0, 0, 0, 2.5197999477386475, 0, 0 ]

[ 1, 2, 1 ]

-56.9024

null

WEPH1968

kJ/mol

null

-12.69844

kJ/mol

MOPAC_2611/PM7_reference

Indium chloride, cation

2,611

1

2

Cl[In+]

3.1.0

Cl[InH2]

2024.03.5

Cl[In]

20240905

[ "CHARGE=1", "PM7" ]

Indium chloride, cation H=202.9 HR=WEPS1982

[ 1, 2 ]

[ 49, 17 ]

[ "In", "Cl" ]

[ 0, 0, 0, 2.374000072479248, 0, 0 ]

[ 1, 2, 1 ]

848.9336

null

WEPS1982

kJ/mol

null

820.465664

kJ/mol

MOPAC_2612/PM7_reference

Indium chloride

2,612

0

1

Cl[In]

3.1.0

Cl[InH2]

2024.03.5

Cl[In]

20240905

[ "GEO-OK", "PM7" ]

Indium chloride H=-18.0 HR=WEPH1968 D=3.8 DR=HH1979 I=9.71 IR=LLNBS82

[ 1, 2 ]

[ 49, 17 ]

[ "In", "Cl" ]

[ 0, 0, 0, 2.424499988555908, 0, 0 ]

[ 1, 2, 1 ]

-75.312

null

WEPH1968

kJ/mol

9.71

null

LLNBS82

eV

null

3.8

HH1979

D

-46.408928

kJ/mol

MOPAC_2613/PM7_reference

Indium diantimonide

2,613

0

2

[Sb]1[Sb][In]1

3.1.0

[InH]1[SbH][SbH]1

2024.03.5

[In]1[Sb][Sb]1

20240905

[ "PM7" ]

Indium diantimonide H=75.0 HR=WEPS1982

[ 1, 2, 3 ]

[ 49, 51, 51 ]

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

[ 0, 0, 0, 2.8543999195098877, 0, 0, 1.704800009727478, 0, 2.2797000408172607 ]

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

313.8

null

WEPS1982

kJ/mol

null

318.452608

kJ/mol

MOPAC_2614/PM7_reference

Indium fluoride

2,614

0

1

F[In]

3.1.0

F[InH2]

2024.03.5

F[In]

20240905

[ "GEO-OK", "PM7" ]

Indium fluoride H=-48.6 HR=WEPH1968 D=3.4 DR=HH1979

[ 1, 2 ]

[ 49, 9 ]

[ "In", "F" ]

[ 0, 0, 0, 1.9266999959945679, 0, 0 ]

[ 1, 2, 1 ]

-203.3424

null

WEPH1968

kJ/mol

null

3.4

HH1979

D

-196.484824

kJ/mol

MOPAC_2615/PM7_reference

Indium hydride

2,615

0

1

[InH]

3.1.0

[InH3]

2024.03.5

[InH]

20240905

[ "PM7" ]

Indium hydride H=51.5 HR=WEPH1968

[ 1, 2 ]

[ 1, 49 ]

[ "H", "In" ]

[ 0, 0, 0, 1.7506999969482422, 0, 0 ]

[ 1, 2, 1 ]

215.476

null

WEPH1968

kJ/mol

null

262.102496

kJ/mol

MOPAC_2616/PM7_reference

Indium hydroxide

2,616

0

1

O[In]

3.1.0

O[InH2]

2024.03.5

O[In]

20240905

[ "PM7" ]

Indium hydroxide H=-18.9 HR=WEPS1982

[ 1, 2, 3 ]

[ 49, 8, 1 ]

[ "In", "O", "H" ]

[ 0, 0, 0, 2.024899959564209, 0, 0, 2.6047000885009766, 0, -0.6998000144958496 ]

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

-79.0776

null

WEPS1982

kJ/mol

null

-95.278048

kJ/mol

MOPAC_2617/PM7_reference

Indium iodide

2,617

0

1

[In]I

3.1.0

[InH2]I

2024.03.5

[In]I

20240905

[ "GEO-OK", "PM7" ]

Indium iodide H=1.8 HR=WEPH1968

[ 1, 2 ]

[ 49, 53 ]

[ "In", "I" ]

[ 0, 0, 0, 2.744499921798706, 0, 0 ]

[ 1, 2, 1 ]

7.5312

null

WEPH1968

kJ/mol

null

10.983

kJ/mol

MOPAC_2618/PM7_reference

Indium oxide

2,618

0

2

[O][In]

3.1.0

[O-][InH2]

2024.03.5

[O][In]

20240905

[ "UHF", "PM7" ]

Indium oxide H=34.6 HR=PW91D

[ 1, 2 ]

[ 49, 8 ]

[ "In", "O" ]

[ 0, 0, 0, 2.004699945449829, 0, 0 ]

[ 1, 2, 1 ]

144.7664

null

PW91D

kJ/mol

null

124.737592

kJ/mol

MOPAC_2619/PM7_reference

Indium selenide

2,619

0

2

[Se][In]

3.1.0

[SeH][InH2]

2024.03.5

[Se][In]

20240905

[ "FIELD=(0,0,0.01)", "RHF", "ALLVECS", "OPEN(3,2)", "PM7" ]

Indium selenide H=56.0 HR=BKK1977

[ 1, 2 ]

[ 49, 34 ]

[ "In", "Se" ]

[ 0, 0, 0, 2.233099937438965, 0.6536999940872192, 1.0232000350952148 ]

[ 1, 2, 1 ]

234.304

null

BKK1977

kJ/mol

null

243.483696

kJ/mol

MOPAC_2620/PM7_reference

Indium tribromide

2,620

0

1

Br[In](Br)Br

3.1.0

Br[In](Br)Br

2024.03.5

Br[In](Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Indium tribromide H=-67.4 HR=WEPS1982 I=10.3 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 35, 49, 35, 35 ]

[ "Br", "In", "Br", "Br" ]

[ 0, 0, 0, 2.4502999782562256, 0, 0, 3.6754000186920166, 0, 2.121999979019165, 3.6754000186920166, 0, -2.121999979019165 ]

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

-282.0016

null

WEPS1982

kJ/mol

10.3

null

LLNBS82

eV

null

-189.175376

kJ/mol

MOPAC_2621/PM7_reference

Indium trichloride

2,621

0

1

Cl[In](Cl)Cl

3.1.0

Cl[In](Cl)Cl

2024.03.5

Cl[In](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Indium trichloride H=-89.4 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 17, 49, 17, 17 ]

[ "Cl", "In", "Cl", "Cl" ]

[ 0, 0, 0, 2.3526999950408936, 0, 0, 3.5288000106811523, 0, 2.037600040435791, 3.5288000106811523, 0, -2.037600040435791 ]

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

-374.0496

null

WEPS1982

kJ/mol

null

-277.58748

kJ/mol

MOPAC_2622/PM7_reference

Indium trifluoride

2,622

0

1

F[In](F)F

3.1.0

F[In](F)F

2024.03.5

F[In](F)F

20240905

[ "PM7" ]

Indium trifluoride H=-177.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 49, 9, 9, 9 ]

[ "In", "F", "F", "F" ]

[ 0, 0, 0, 1.9093999862670898, 0, 0, -0.9517999887466431, 0, -1.6553000211715698, -0.9581000208854675, 0, 1.6516000032424927 ]

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

-742.66

null

PW91D

kJ/mol

null

-731.90712

kJ/mol

MOPAC_2623/PM7_reference

Indium triiodide

2,623

0

1

I[In](I)I

3.1.0

I[In](I)I

2024.03.5

[In](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Indium triiodide H=-28.8 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 53, 49, 53, 53 ]

[ "I", "In", "I", "I" ]

[ 0, 0, 0, 2.691499948501587, 0, 0, 4.037300109863281, 0, 2.330899953842163, 4.037300109863281, 0, -2.330899953842163 ]

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

-120.4992

null

WEPS1982

kJ/mol

null

-91.96432

kJ/mol

MOPAC_2624/PM7_reference

Indium(I) sulfide

2,624

0

1

[In]S[In]

3.1.0

[InH2]S[InH2]

2024.03.5

S([In])[In]

20240905

[ "PM7" ]

Indium(I) sulfide H=15.1 HR=WEPS1982

[ 1, 2, 3 ]

[ 49, 16, 49 ]

[ "In", "S", "In" ]

[ 0, 0, 0, 2.472399950027466, 0, 0, 4.944900035858154, 0, 0.0007999999797903001 ]

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

63.1784

null

WEPS1982

kJ/mol

null

64.60096

kJ/mol

MOPAC_2625/PM7_reference

Indium(II) sulfide

2,625

0

2

[S][In]

3.1.0

[S-][InH2]

2024.03.5

[S][In]

20240905

[ "C.I.=5", "PULAY", "FIELD=(0.01,0.02,0.03)", "PM7" ]

Indium(II) sulfide H=56.9 HR=WEPS1982

[ 1, 2 ]

[ 49, 16 ]

[ "In", "S" ]

[ 0, 0, 0, 2.269200086593628, 0, 0 ]

[ 1, 2, 1 ]

238.0696

null

WEPS1982

kJ/mol

null

308.854512

kJ/mol

MOPAC_2626/PM7_reference

Indium(III)(EDTA)

2,626

-1

1

[O]C(=O)CN1CCN2CC(=O)O[In-](OC(=O)C1)OC(=O)C2

3.1.0

O=C([O-])CN1CCN2CC(=O)O[In](OC(=O)C1)OC(=O)C2

2024.03.5

C1CN2CC(=O)O[In](OC(=O)CN1CC(=O)[O])OC(=O)C2

20240905

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

Indium(III)(EDTA) H=-421.8 HR=PW91D

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

[ 49, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3740999698638916, 0, 0, 0.5906999707221985, 0, -2.3001999855041504, 0.5461000204086304, -0.5185999870300293, 2.005500078201294, 0.2345999926328659, -2.092600107192993, -0.5812000036239624, 0.6216999888420105, 2.0931999683380127, -0.08060000091791153, -0.3043999969959259, 1.0250999927520752, -2.898900032043457, 2.0343000888824463, 0.3587999939918518, -2.4512999057769775, 2.879300117492676, -0.359499990940094, -1.3604999780654907, -1.7202999591827393, 0.9132000207901001, -2.2497000694274902, -2.6798999309539795, 1.215499997138977, -2.932499885559082, 0.504800021648407, -2.42330002784729, -1.7824000120162964, 0.8984000086784363, -3.52239990234375, -2.13319993019104, 2.426500082015991, 0.09290000051259995, -3.452699899673462, 3.947000026702881, -0.09440000355243683, -1.4916000366210938, 1.7497999668121338, -0.9114999771118164, 2.2265000343322754, 2.1760001182556152, -1.2074999809265137, 3.3259999752044678, 1.8526999950408936, 2.423099994659424, -0.04749999940395355, 2.291599988937378, 3.5199999809265137, -0.3479999899864197, 2.154400110244751, 1.4634000062942505, -2.346299886703491, 2.80679988861084, -1.4642000198364258, -1.5023000240325928, 2.8680999279022217, 1.3395999670028687, 0.4146000146865845, 0.31220000982284546, -1.339900016784668, -2.8812999725341797, 2.7304999828338623, -1.0255999565124512, 1.0160000324249268, -1.8051999807357788, 0.5188000202178955, -1.029099941253662, 2.9358999729156494, 1.4149999618530273, 1.5228999853134155, 3.8710999488830566, 1.5788999795913696, 0.020099999383091927, 0.9455000162124634, -1.5801000595092773, -3.7530999183654785, -0.7440999746322632, -1.4155000448226929, -3.22379994392395, 2.603300094604492, -2.053999900817871, 0.6026999950408936, 3.770900011062622, -0.9415000081062317, 1.3752000331878662, 0.06390000134706497, 2.0539000034332275, -2.671999931335449, -0.39419999718666077, 0.9412000179290771, -3.995800018310547 ]

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

-1,764.8112

null

PW91D

kJ/mol

null

-1,672.7632

kJ/mol

MOPAC_2627/PM7_reference

Indium, atom

2,627

0

2

[In]

3.1.0

[InH3]

2024.03.5

[In]

20240905

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

Indium, atom H=58 HR=CRC

[ 1 ]

[ 49 ]

[ "In" ]

[ 0, 0, 0 ]

[]

242.672

null

CRC

kJ/mol

null

207.19168

kJ/mol

MOPAC_2628/PM7_reference

Indium, cation

2,628

1

[In+]

3.1.0

[InH3]

2024.03.5

[In]

20240905

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

Indium, cation H=187.3 HR=WEPS1982

[ 1 ]

[ 49 ]

[ "In" ]

[ 0, 0, 0 ]

[]

783.6632

null

WEPS1982

kJ/mol

null

824.921624

kJ/mol

MOPAC_2629/PM7_reference

Indium, dication

2,629

2

[In+2]

3.1.0

[InH3]

2024.03.5

[In]

20240905

[ "SCFCRT=1.D-3", "CHARGE=2", "PM7" ]

Indium, dication H=624 HR=WEPS1982

[ 1 ]

[ 49 ]

[ "In" ]

[ 0, 0, 0 ]

[]

2,610.816

null

WEPS1982

kJ/mol

null

2,584.47772

kJ/mol

MOPAC_2630/PM7_reference

Indium, dimer

2,630

0

1

[In][In]

3.1.0

[InH2][InH2]

2024.03.5

[In][In]

20240905

[ "GEO-OK", "PM7" ]

Indium, dimer H=91.0 HR=WEPS1982

[ 1, 2 ]

[ 49, 49 ]

[ "In", "In" ]

[ 0, 0, 0, 2.6579999923706055, 0, 0 ]

[ 1, 2, 1 ]

380.744

null

WEPS1982

kJ/mol

null

384.25856

kJ/mol

MOPAC_2631/PM7_reference

InF2(CH3S)

2,631

0

1

CS[In](F)F

3.1.0

CS[In](F)F

2024.03.5

CS[In](F)F

20240905

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

InF2(CH3S) H=-134.0 HR=PW91D D=4.0 DR=PW91D

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

[ 49, 9, 9, 16, 6, 1, 1, 1 ]

[ "In", "F", "F", "S", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.906000018119812, 0, 0, -1.113800048828125, 0, -1.5462000370025635, -1.1469999551773071, 0.0007999999797903001, 2.158799886703491, 0.15559999644756317, -0.00279999990016222, 3.428800106048584, -0.3418000042438507, -0.00009999999747378752, 4.40880012512207, 0.7946000099182129, -0.8924000263214111, 3.3896000385284424, 0.8023999929428101, 0.8810999989509583, 3.3875999450683594 ]

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

-560.656

null

PW91D

kJ/mol

null

4

PW91D

D

-537.535216

kJ/mol

MOPAC_2632/PM7_reference

InF2(Me2S)(+)

2,632

1

C[S]([In+](F)F)C

3.1.0

C[S+](C)[In](F)F

2024.03.5

C[S](C)[In](F)F

20240905

[ "CHARGE=1", "PM7" ]

InF2(Me2S)(+) H=51.4 HR=PW91D

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

[ 49, 9, 9, 16, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "In", "F", "F", "S", "C", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.8916000127792358, 0, 0, -1.4148999452590942, 0, -1.2555999755859375, -0.896399974822998, 0.12039999663829803, 2.3545000553131104, 0.2547000050544739, 1.126099944114685, 3.2743000984191895, -0.05270000174641609, 1.2210999727249146, 4.335899829864502, 1.2664999961853027, 0.667900025844574, 3.317699909210205, 0.4124000072479248, 2.1605000495910645, 2.9245998859405518, -2.3708999156951904, 1.121399998664856, 2.270699977874756, -2.8585000038146973, 1.2035000324249268, 3.2636001110076904, -3.14739990234375, 0.6679999828338623, 1.6169999837875366, -2.2553999423980713, 2.160099983215332, 1.9174000024795532 ]

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

215.0576

null

PW91D

kJ/mol

null

158.255616

kJ/mol

MOPAC_2633/PM7_reference

Iodide, anion

2,633

-1

1

[I-]

3.1.0

I

2024.03.5

[I]

20240905

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

Iodide, anion H=-46.5 HR=JANAF86

[ 1 ]

[ 53 ]

[ "I" ]

[ 0, 0, 0 ]

[]

-194.556

null

JANAF86

kJ/mol

null

-247.312056

kJ/mol

MOPAC_2634/PM7_reference

Iodine bromide

2,634

0

1

BrI

3.1.0

BrI

2024.03.5

BrI

20240905

[ "PM7" ]

Iodine bromide I=9.85 H=9.77 HR=JANAF86 DR=NKK1979 IR=HH1967 D=0.737 S=61.85 CP=8.70

[ 1, 2 ]

[ 35, 53 ]

[ "Br", "I" ]

[ 0, 0, 0, 2.469899892807007, 0, 0 ]

[ 1, 2, 1 ]

40.87768

null

JANAF86

kJ/mol

9.85

null

HH1967

eV

258.7804

J/mol/K

36.4008

J/mol/K

0.737

NKK1979

D

46.50516

kJ/mol

MOPAC_2635/PM7_reference

Iodine chloride

2,635

0

1

ClI

3.1.0

ClI

2024.03.5

ClI

20240905

[ "SHIFT=300", "PM7" ]

Iodine chloride HR=JANAF I=10.10 H=4.57 IR=HH1967

[ 1, 2 ]

[ 53, 17 ]

[ "I", "Cl" ]

[ 0, 0, 0, 2.317699909210205, 0, 0 ]

[ 1, 2, 1 ]

19.12088

null

JANAF

kJ/mol

10.1

null

HH1967

eV

null

21.15012

kJ/mol

MOPAC_2636/PM7_reference

Iodine fluoride

2,636

0

1

FI

3.1.0

FI

2024.03.5

FI

20240905

[ "FIELD=(.0,.0,.01)", "PM7" ]

Iodine fluoride H=-22.65 HR=JANAF86

[ 1, 2 ]

[ 53, 9 ]

[ "I", "F" ]

[ 0, 0, 0, 1.8552000522613525, 0, 0 ]

[ 1, 2, 1 ]

-94.7676

null

JANAF86

kJ/mol

null

-112.051704

kJ/mol

MOPAC_2637/PM7_reference

Iodine heptafluoride

2,637

0

1

FI.[F].[F].[F].[F].[F].[F]

3.1.0

FI.[F-].[F-].[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].[F].[F].FI

20240905

[ "PM7" ]

Iodine heptafluoride H=-229.7 HR=JANAF86

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

[ 9, 53, 9, 9, 9, 9, 9, 9 ]

[ "F", "I", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.809399962425232, 0, 0, 1.809399962425232, 0, 1.7718000411987305, 1.249400019645691, -1.7207000255584717, -0.003700000001117587, 3.273099899291992, -1.0637999773025513, 0.00430000014603138, 1.2506999969482422, 1.720900058746338, 0.004000000189989805, 3.273699998855591, 1.0628000497817993, -0.0044999998062849045, 1.8092999458312988, 0, -1.7718000411987305 ]

[ 2, 8, 1 ]

-961.0648

null

JANAF86

kJ/mol

null

-930.64712

kJ/mol

MOPAC_2638/PM7_reference

Iodine monochloride

2,638

0

1

ClI

3.1.0

ClI

2024.03.5

ClI

20240905

[ "PM7" ]

Iodine monochloride H=4.184 HR=NIST

[ 1, 2 ]

[ 17, 53 ]

[ "Cl", "I" ]

[ 0, 0, 0, 2.317699909210205, 0, 0 ]

[ 1, 2, 1 ]

17.505856

null

NIST

kJ/mol

null

21.15012

kJ/mol

MOPAC_2639/PM7_reference

Iodine oxide

2,639

0

2

[O]I

3.1.0

[O-]I

2024.03.5

[O]I

20240905

[ "PM7" ]

Iodine oxide H=41.84 HR=NBS1968

[ 1, 2 ]

[ 53, 8 ]

[ "I", "O" ]

[ 0, 0, 0, 1.8555999994277954, 0, 0 ]

[ 1, 2, 1 ]

175.05856

null

NBS1968

kJ/mol

null

170.021024

kJ/mol

MOPAC_2640/PM7_reference

Iodine pentafluoride

2,640

0

1

FI.[F].[F].[F].[F]

3.1.0

FI.[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].FI

20240905

[ "PM7" ]

Iodine pentafluoride H=-200.84 HR=JANAF86

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

[ 9, 53, 9, 9, 9, 9 ]

[ "F", "I", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8783999681472778, 0, 0, 1.8803999423980713, 0, 1.8885999917984009, 2.818000078201294, -1.6267999410629272, -0.004100000020116568, 1.8759000301361084, 0.00430000014603138, -1.8883999586105347, 2.8162999153137207, 1.6273000240325928, 0.0003000000142492354 ]

[ 2, 6, 1 ]

-840.31456

null

JANAF86

kJ/mol

null

-881.853312

kJ/mol

MOPAC_2641/PM7_reference

Iodine, atom

2,641

0

2

[I]

3.1.0

I

2024.03.5

[I]

20240905

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

Iodine, atom H=25.517 HR=CRC

[ 1 ]

[ 53 ]

[ "I" ]

[ 0, 0, 0 ]

[]

106.763128

null

CRC

kJ/mol

null

106.763128

kJ/mol

MOPAC_2642/PM7_reference

Iodine, cation

2,642

1

[I+]

3.1.0

I

2024.03.5

[I]

20240905

[ "OPEN(4,3)", "CHARGE=1", "PM7" ]

Iodine, cation HR=MOORE H=266.6 HWT=0.5

[ 1 ]

[ 53 ]

[ "I" ]

[ 0, 0, 0 ]

[]

1,115.4544

null

MOORE

kJ/mol

null

1,006.762448

kJ/mol

MOPAC_2643/PM7_reference

Iodine dimer

2,643

0

1

II

3.1.0

II

2024.03.5

II

20240905

[ "FIELD=(.0,.0,.01)", "PM7" ]

Iodine dimer H=14.9 HR=JANAF86

[ 1, 2 ]

[ 53, 53 ]

[ "I", "I" ]

[ 0, 0, 0, 2.626300096511841, 0, 0 ]

[ 1, 2, 1 ]

62.3416

null

JANAF86

kJ/mol

null

56.668096

kJ/mol

MOPAC_2644/PM7_reference

Iodobenzene

2,644

0

1

Ic1ccccc1

3.1.0

Ic1ccccc1

2024.03.5

C1=CC=C(C=C1)I

20240905

[ "uhf", "PM7" ]

Iodobenzene H=39.4 HR=CATCH 1 I=8.7 IR=LLNBS82 D=1.70 DR=NLM1967

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

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

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

[ 0, 0, 0, 1.392199993133545, 0, 0, 2.119499921798706, 0, 1.1865999698638916, 1.4321000576019287, 0, 2.400099992752075, 0.03869999945163727, 0, 2.418100118637085, -0.6743999719619751, 0, 1.2207000255584717, -0.5722000002861023, 0, -0.9273999929428101, -0.4936999976634979, 0, 3.368299961090088, 2.424999952316284, 0, -1.8463000059127808, -1.7640000581741333, 0, 1.2350000143051147, 3.2095000743865967, 0, 1.1908999681472778, 1.98989999294281, 0, 3.336199998855591 ]

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

164.8496

null

CATCH

kJ/mol

8.7

null

LLNBS82

eV

null

1.7

NLM1967

D

162.15092

kJ/mol

MOPAC_2645/PM7_reference

Iodocyclohexane

2,645

0

1

IC1CCCCC1

3.1.0

IC1CCCCC1

2024.03.5

C1CCC(CC1)I

20240905

[ "PM7" ]

Iodocyclohexane HR=CATCH H=-11.94 I=8.91 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5292999744415283, 0, 0, 2.033099889755249, 0, 1.452299952507019, 1.4801000356674194, -1.2086000442504883, 2.2172999382019043, -0.052400000393390656, -1.2204999923706055, 2.1744000911712646, -0.5501999855041504, -1.2309999465942383, 0.7203999757766724, -0.7570000290870667, 0.07880000025033951, -2.0571000576019287, -0.38909998536109924, 0.930400013923645, 0.46540001034736633, 1.9342000484466553, 0.8816999793052673, -0.5328999757766724, 1.9284000396728516, -0.8871999979019165, -0.5297999978065491, 3.1391000747680664, -0.016899999231100082, 1.4637000560760498, 1.7391999959945679, 0.9381999969482422, 1.9586999416351318, 1.830899953842163, -1.1866999864578247, 3.265899896621704, 1.8787000179290771, -2.1452999114990234, 1.7836999893188477, -0.44350001215934753, -2.104099988937378, 2.712100028991699, -0.4537000060081482, -0.3386000096797943, 2.708400011062622, -1.656599998474121, -1.2503000497817993, 0.7063000202178955, -0.22220000624656677, -2.165299892425537, 0.22349999845027924 ]

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

-49.95696

null

CATCH

kJ/mol

8.91

null

LLNBS82

eV

null

-54.525888

kJ/mol

MOPAC_2646/PM7_reference

Iodoethane

2,646

0

1

CCI

3.1.0

CCI

2024.03.5

CCI

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Iodoethane HR=C&P1970 I=9.34 IR=LLNBS82 D=1.91 H=-2. DR=NLM1967 S=73.13 CP=15.99

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

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

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

[ 0, 0, 0, 1.5156999826431274, 0, 0, 1.9404000043869019, 0, 1.0128999948501587, 1.9395999908447266, -0.8644000291824341, -0.5291000008583069, 1.8997000455856323, 0.8981999754905701, -0.5048999786376953, -0.40700000524520874, 0.8744000196456909, 0.5327000021934509, -0.40700000524520874, -0.007000000216066837, -1.023900032043457, -0.8197000026702881, -1.7476999759674072, 0.9894000291824341 ]

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

-8.368

null

C&P1970

kJ/mol

9.34

null

LLNBS82

eV

305.97592

J/mol/K

66.90216

J/mol/K

1.91

NLM1967

D

-7.673456

kJ/mol

MOPAC_2647/PM7_reference

Iodoform

2,647

0

1

IC(I)I

3.1.0

IC(I)I

2024.03.5

C(I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Iodoform H=50.4 HR=KK1975

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 53, 53, 53 ]

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

[ 0, 0, 0, 1.1031999588012695, 0, 0, 1.7058000564575195, 0, 2.0892999172210693, 1.7058000564575195, -1.809399962425232, -1.044700026512146, 1.7058000564575195, 1.809399962425232, -1.044700026512146 ]

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

210.8736

null

KK1975

kJ/mol

null

210.714608

kJ/mol

MOPAC_2648/PM7_reference

Iodogermane

2,648

0

1

[GeH3]I

3.1.0

[GeH3]I

2024.03.5

[GeH3]I

20240905

[ "SYMMETRY", "PM7" ]

Iodogermane D=1.81 DR=MCC1974 S=67.69 CP=13.74

[ 1, 2, 3, 4, 5 ]

[ 53, 32, 1, 1, 1 ]

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

[ 0, 0, 0, 2.356300115585327, 0, 0, 2.7953999042510986, 0, 1.4459999799728394, 2.7953999042510986, -1.2523000240325928, -0.7229999899864197, 2.7953999042510986, 1.2523000240325928, -0.7229999899864197 ]

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

null

283.21496

J/mol/K

57.48816

J/mol/K

1.81

MCC1974

D

50.06156

kJ/mol

MOPAC_2649/PM7_reference

Iodomethyl methyl ether

2,649

0

1

COCI

3.1.0

COCI

2024.03.5

COCI

20240905

[ "PM7" ]

Iodomethyl methyl ether H=-29.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.09660005569458, 0, 0, -0.4343000054359436, 0, -1.0140999555587769, -0.5562000274658203, 1.1186000108718872, 0.5965999960899353, -0.6179999709129333, -1.8947999477386475, 0.9412999749183655, 1.124500036239624, 1.7922999858856201, 1.623900055885315, -0.02810000069439411, 0.7972999811172485, 2.589400053024292, 0.07429999858140945, 1.5441999435424805, 1.7958999872207642, -0.49639999866485596, 2.447200059890747, 2.0553998947143555 ]

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

-122.5912

null

NIST

kJ/mol

null

-116.382144

kJ/mol

MOPAC_2650/PM7_reference

Iodomethyl methyl sulfide

2,650

0

1

CSCI

3.1.0

CSCI

2024.03.5

CSCI

20240905

[ "PM7" ]

Iodomethyl methyl sulfide H=6.4 HR=NIST

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

[ 6, 1, 1, 16, 53, 1, 1, 6, 1 ]

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

[ 0.01850000023841858, 0.011800000444054604, -0.03020000085234642, 1.1167000532150269, 0.04039999842643738, -0.06159999966621399, -0.36880001425743103, 1.0400999784469604, -0.02199999988079071, -0.6234999895095825, -0.9994000196456909, 1.3344000577926636, -0.6930000185966492, -0.9739000201225281, -1.7934999465942383, -0.43790000677108765, 0.9311000108718872, 2.836899995803833, 1.0485999584197998, -0.04259999841451645, 2.856300115585327, -0.043699998408555984, -0.08910000324249268, 2.7985999584198, -0.40869998931884766, -0.6209999918937683, 3.6886000633239746 ]

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

26.7776

null

NIST

kJ/mol

null

30.007648

kJ/mol

MOPAC_2651/PM7_reference

Iodosilane

2,651

0

1

[SiH3]I

3.1.0

[SiH3]I

2024.03.5

[SiH3]I

20240905

[ "SYMMETRY", "PM7" ]

Iodosilane HR=RW1983 H=-0.5

[ 1, 2, 3, 4, 5 ]

[ 53, 14, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3959999084472656, 0, 0, 2.8959999084472656, 0, 1.3687000274658203, 2.8959999084472656, -1.1852999925613403, -0.6843000054359436, 2.8959999084472656, 1.1852999925613403, -0.6843000054359436 ]

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

-2.092

null

RW1983

kJ/mol

null

9.506048

kJ/mol

MOPAC_2652/PM7_reference

Ir(II)(H2O)6

2,652

2

O.O.O.O.O.O.[Ir+2]

3.1.0

O.O.O.O.O.O.[Ir]

2024.03.5

O.O.O.O.O.O.[Ir]

20240905

[ "RELSCF=100", "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Ir(II)(H2O)6 H=162.1 HR=PW91D

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

[ 77, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ir", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1751999855041504, 0, 0, -0.5978999733924866, 0, -2.09060001373291, 0.5957000255584717, -1.9395999908447266, -0.7846999764442444, 0.597000002861023, 0.005200000014156103, 2.091099977493286, -0.5982000231742859, 1.9394999742507935, 0.7828999757766724, -2.1742000579833984, 0.004100000020116568, 0.0017999999690800905, 2.6679999828338623, 0.7034000158309937, -0.5196999907493591, 2.5892999172210693, 0.08590000122785568, 0.9200000166893005, -2.5915000438690186, -0.08590000122785568, -0.9162999987602234, -2.672300100326538, -0.6894000172615051, 0.5292999744415283, 1.5923000574111938, -2.1133999824523926, -0.7605999708175659, 0.2223999947309494, -2.780100107192993, -0.3840000033378601, -1.5959999561309814, 2.1089000701904297, 0.7594000101089478, -0.23029999434947968, 2.7802000045776367, 0.376800000667572, -0.29739999771118164, -0.8170999884605408, -2.6075000762939453, -0.3091000020503998, 0.7495999932289124, -2.6923000812530518, 0.30169999599456787, 0.8241000175476074, 2.6075000762939453, 0.30869999527931213, -0.7423999905586243, 2.6951000690460205 ]

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

678.2264

null

PW91D

kJ/mol

null

590.32056

kJ/mol

MOPAC_2653/PM7_reference

Ir(II)(NH3)6

2,653

2

[NH3][Ir+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ir]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Ir]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Ir(II)(NH3)6 H=339.2 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 ]

[ 77, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ir", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1535000801086426, 0, 0, -0.006200000178068876, 0, -2.155100107192993, -2.153599977493286, 0.004800000227987766, -0.0031999999191612005, -0.009800000116229057, -0.002300000051036477, 2.155400037765503, -0.008200000040233135, -2.155100107192993, -0.004999999888241291, 0.4925999939441681, -2.5724000930786133, 0.7993999719619751, 0.4424000084400177, -2.5669000148773193, -0.8410000205039978, 0.9258000254631042, 0.12129999697208405, 2.580399990081787, -0.3767000138759613, -0.8772000074386597, 2.5694000720977783, -2.5680999755859375, 0.9244999885559082, -0.2386000007390976, -2.5692999362945557, -0.6539999842643738, -0.6854000091552734, -0.28529998660087585, 0.9063000082969666, -2.569999933242798, -0.6606000065803528, -0.6909000277519226, -2.562700033187866, 2.568700075149536, 0.4341999888420105, -0.8435999751091003, 2.5739998817443848, -0.9447000026702881, 0.0478999987244606, 0.026000000536441803, 2.1545000076293945, 0.008299999870359898, -0.9138000011444092, 2.5887999534606934, 0.007000000216066837, 0.5120000243186951, 2.5687999725341797, -0.8065000176429749, 2.5690999031066895, 0.5171999931335449, 0.795199990272522, 0.911300003528595, -0.21819999814033508, -2.581199884414673, -2.575200080871582, -0.251800000667572, 0.9067000150680542, -0.5906000137329102, 0.7501999735832214, 2.5652999877929688, -0.953499972820282, -2.5745999813079834, 0.023800000548362732, 0.5027999877929688, 2.5555999279022217, 0.8349000215530396 ]

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

1,419.2128

null

PW91D

kJ/mol

null

1,401.602344

kJ/mol

MOPAC_2654/PM7_reference

Ir2(CO)8

2,654

0

1

[O][C][Ir](=[Ir]([C][O])([C][O])[C][O])([C][O])[C][O].[C]=O.[C]=O

3.1.0

[C-2]=O.[C-2]=O.[O-][C-2][Ir]([C-2][O-])([C-2][O-])=[Ir]([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]=O.[C]=O.[C]([O])[Ir](=[Ir]([C][O])([C][O])[C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Ir2(CO)8 H=-178.8 HR=PW91D

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

[ 77, 77, 6, 6, 6, 8, 8, 8, 6, 6, 8, 8, 6, 6, 6, 8, 8, 8 ]

[ "Ir", "Ir", "C", "C", "C", "O", "O", "O", "C", "C", "O", "O", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.708400011062622, 0, 0, -1.8476999998092651, 0, -0.002400000113993883, 0.007400000002235174, 1.6704000234603882, -0.5737000107765198, 2.7002999782562256, -0.5252000093460083, -1.6863000392913818, -2.9995999336242676, -0.0006000000284984708, -0.013100000098347664, -0.01549999974668026, 2.7600998878479004, -0.957099974155426, 2.722399950027466, -0.8611999750137329, -2.7915000915527344, -2.6354000568389893, 0.08160000294446945, 2.9347000122070312, 0.0203000009059906, -1.670799970626831, 0.5645999908447266, -3.162600040435791, 0.12080000340938568, 3.9419000148773193, 0.009200000204145908, -2.7660999298095703, 0.9319999814033508, 4.555500030517578, 0.0010999999940395355, -0.0008999999845400453, 2.689500093460083, 0.5285999774932861, 1.6826000213623047, 5.302999973297119, -2.368000030517578, 1.770400047302246, 5.707600116729736, 0.008700000122189522, -0.006399999838322401, 2.702399969100952, 0.8758999705314636, 2.7848000526428223, 5.7932000160217285, -3.2446999549865723, 2.3039000034332275 ]

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

-748.0992

null

PW91D

kJ/mol

null

-506.234712

kJ/mol

MOPAC_2655/PM7_reference

Iridium pentacarbonyl, cation

2,655

1

[O][C][Ir+]([C][O])([C][O])[C][O].[C]=O

3.1.0

[C-2]=O.[O-][C-2][Ir]([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]=O.[C]([O])[Ir]([C][O])([C][O])[C][O]

20240905

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

Iridium pentacarbonyl, cation I=11.108 IR=PW91D H=62.0 HR=PW91D

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

[ 77, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Ir", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.851699948310852, 0, 0, -1.8596999645233154, 0, -0.0017000000225380063, -2.4902000427246094, -0.3447999954223633, 2.992000102996826, -0.002199999988079071, 1.8423999547958374, -0.18320000171661377, -0.0003000000142492354, -1.8428000211715698, 0.19300000369548798, -3.0002999305725098, 0.0008999999845400453, -0.020099999383091927, -2.6626999378204346, -0.3522000014781952, 4.111599922180176, 0.0005000000237487257, 2.9784998893737793, -0.2935999929904938, 0.001500000013038516, -2.9774999618530273, 0.3172999918460846, 2.9932000637054443, -0.00009999999747378752, -0.0024999999441206455 ]

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

259.408

null

PW91D

kJ/mol

11.108

null

PW91D

eV

null

310.344016

kJ/mol

MOPAC_2656/PM7_reference

Iridium tetracarbonyl, anion

2,656

-1

1

[O][C][Ir-]([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Ir]([C][O])([C][O])[C][O]

20240905

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

Iridium tetracarbonyl, anion I=1.253 IR=PW91D H=-143.2 HR=PW91D

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

[ 77, 6, 6, 6, 6, 8, 8, 8, 8 ]

[ "Ir", "C", "C", "C", "C", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.3952000141143799, 0, 0, -0.4659999907016754, 0, -1.3150999546051025, -0.4650000035762787, 1.1385999917984009, 0.6589000225067139, -0.46480000019073486, -1.1397000551223755, 0.6571999788284302, -0.8532000184059143, -0.001500000013038516, -2.404599905014038, -0.8500000238418579, 2.080899953842163, 1.2074999809265137, -0.8507000207901001, -2.0845999717712402, 1.2005000114440918, 2.5515999794006348, -0.0003000000142492354, 0.0005000000237487257 ]

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

-599.1488

null

PW91D

kJ/mol

1.253

null

PW91D

eV

null

-601.065072

kJ/mol

MOPAC_2657/PM7_reference

Iridium(I) bromide

2,657

0

1

Br[Ir]

3.1.0

Br[Ir]

2024.03.5

Br[Ir]

20240905

[ "PM7" ]

Iridium(I) bromide I=6.275 IR=PW91D D=2.642 DR=PW91D

[ 1, 2 ]

[ 77, 35 ]

[ "Ir", "Br" ]

[ 0, 0, 0, 2.3315999507904053, 0, 0 ]

[ 1, 2, 1 ]

null

6.275

null

PW91D

eV

null

2.642

PW91D

D

624.976632

kJ/mol

MOPAC_2658/PM7_reference

Iridium(I) chloride

2,658

0

1

Cl[Ir]

3.1.0

Cl[Ir]

2024.03.5

Cl[Ir]

20240905

[ "PM7" ]

Iridium(I) chloride I=6.47 IR=PW91D D=2.986 DR=PW91D H=147.7 HR=PW91D

[ 1, 2 ]

[ 77, 17 ]

[ "Ir", "Cl" ]

[ 0, 0, 0, 2.080899953842163, 0, 0 ]

[ 1, 2, 1 ]

617.9768

null

PW91D

kJ/mol

6.47

null

PW91D

eV

null

2.986

PW91D

D

564.409048

kJ/mol

MOPAC_2659/PM7_reference

Iridium(I) fluoride

2,659

0

1

F[Ir]

3.1.0

F[Ir]

2024.03.5

F[Ir]

20240905

[ "PM7" ]

Iridium(I) fluoride I=6.585 IR=PW91D D=3.177 DR=PW91D

[ 1, 2 ]

[ 77, 9 ]

[ "Ir", "F" ]

[ 0, 0, 0, 2.015700101852417, 0, 0 ]

[ 1, 2, 1 ]

null

6.585

null

PW91D

eV

null

3.177

PW91D

D

564.053408

kJ/mol

MOPAC_2660/PM7_reference

Iridium(I) iodide

2,660

0

1

I[Ir]

3.1.0

I[Ir]

2024.03.5

I[Ir]

20240905

[ "PM7" ]

Iridium(I) iodide I=5.96 IR=PW91D D=2.322 DR=PW91D H=160.9 HR=PW91D

[ 1, 2 ]

[ 77, 53 ]

[ "Ir", "I" ]

[ 0, 0, 0, 2.653700113296509, 0, 0 ]

[ 1, 2, 1 ]

673.2056

null

PW91D

kJ/mol

5.96

null

PW91D

eV

null

2.322

PW91D

D

619.830312

kJ/mol

MOPAC_2661/PM7_reference

Iridium(III) hexabromide

2,661

-3

1

Br[Ir-3](Br)(Br)(Br)(Br)Br

3.1.0

Br[Ir](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Ir](Br)(Br)(Br)(Br)Br

20240905

[ "UHF", "CHARGE=-3", "SYMMETRY", "PM7" ]

Iridium(III) hexabromide H=-6.7 HR=PW91D

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

[ 77, 35, 35, 35, 35, 35, 35 ]

[ "Ir", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.687000036239624, 0, 0, 0.00039999998989515007, 0, -2.687000036239624, -0.000699999975040555, -0.003000000026077032, 2.687000036239624, -2.687000036239624, -0.0005000000237487257, -0.0006000000284984708, -0.00009999999747378752, -2.687000036239624, 0.004600000102072954, -0.00019999999494757503, 2.687000036239624, -0.006300000008195639 ]

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

-28.0328

null

PW91D

kJ/mol

null

39.250104

kJ/mol

MOPAC_2662/PM7_reference

Iridium(III) hexachloride

2,662

-3

1

Cl[Ir-3](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Ir](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Ir](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "OPEN(6,6)", "SYMMETRY", "CHARGE=-3", "PULAY", "PM7" ]

Iridium(III) hexachloride I=-6.097 IR=PW91D H=-35.0 HR=PW91D

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

[ 77, 17, 17, 17, 17, 17, 17 ]

[ "Ir", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.380000114440918, 0, 0, 0, 0, -2.380000114440918, 0, 0, 2.380000114440918, -2.380000114440918, 0, 0, 0, -2.380000114440918, 0, 0, 2.380000114440918, 0 ]

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

-146.44

null

PW91D

kJ/mol

-6.097

null

PW91D

eV

null

-190.74856

kJ/mol

MOPAC_2663/PM7_reference

Iridium(III) hexacyanide

2,663

-3

1

N#C[Ir-3](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Ir](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Ir](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "CHARGE=-3", "SYMMETRY", "PM7" ]

Iridium(III) hexacyanide I=-4.374 IR=PW91D H=255.5 HR=PW91D

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

[ 77, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

[ "Ir", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.9648000001907349, 0, 0, -0.00009999999747378752, 0, -1.9648000001907349, 0.00009999999747378752, 0.00570000009611249, 1.9648000001907349, -1.9648000001907349, -0.00019999999494757503, 0.00009999999747378752, 0, -1.9648000001907349, 0.007499999832361937, -0.00009999999747378752, 1.9648000001907349, -0.007499999832361937, 3.1398000717163086, -0.00009999999747378752, 0, 0.00019999999494757503, 0.010300000198185444, 3.1398000717163086, -3.1398000717163086, -0.0003000000142492354, 0.00019999999494757503, 0, -3.1398000717163086, 0.01360000018030405, -0.00009999999747378752, 3.1398000717163086, -0.013799999840557575, -0.00009999999747378752, 0.00019999999494757503, -3.1398000717163086 ]

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

1,069.012

null

PW91D

kJ/mol

-4.374

null

PW91D

eV

null

1,112.27456

kJ/mol

MOPAC_2664/PM7_reference

Iridium(III) hexaiodide

2,664

-3

1

I[Ir-3](I)(I)(I)(I)I

3.1.0

I[Ir](I)(I)(I)(I)I

2024.03.5

I[Ir](I)(I)(I)(I)I

20240905

[ "CHARGE=-3", "PULAY", "PM7" ]

Iridium(III) hexaiodide I=-4.838 IR=PW91D H=36.5 HR=PW91D

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

[ 77, 53, 53, 53, 53, 53, 53 ]

[ "Ir", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.9500999450683594, 0, 0, -0.00019999999494757503, 0, -2.950200080871582, 0.00019999999494757503, -0.0071000000461936, 2.9500999450683594, -2.9500999450683594, 0.0003000000142492354, 0.00009999999747378752, 0, -2.9500999450683594, -0.008200000040233135, 0, 2.9500999450683594, 0.008299999870359898 ]

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

152.716

null

PW91D

kJ/mol

-4.838

null

PW91D

eV

null

140.649344

kJ/mol

MOPAC_2665/PM7_reference

Iridium(III) hexaquo

2,665

3

1

O.O.O.O.O.O.[Ir+3]

3.1.0

O.O.O.O.O.O.[Ir]

2024.03.5

O.O.O.O.O.O.[Ir]

20240905

[ "CHARGE=3", "PM7" ]

Iridium(III) hexaquo I=20.412 IR=PW91D H=516.0 HR=PW91D

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

[ 77, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ir", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1698999404907227, 0, 0, 0.5723000168800354, 0, -2.0933001041412354, 0.579200029373169, -1.9508999586105347, 0.751800000667572, -0.5702999830245972, 0.0020000000949949026, 2.0927999019622803, -0.5834000110626221, 1.948699951171875, -0.7555000185966492, -2.1691999435424805, -0.00989999994635582, 0.004999999888241291, 2.71560001373291, -0.021900000050663948, -0.8457000255584717, 2.7618000507354736, 0.51910001039505, 0.6238999962806702, -2.763700008392334, -0.5213000178337097, -0.6218000054359436, -2.7177999019622803, 0.023000000044703484, 0.847599983215332, 1.5389000177383423, -2.22160005569458, 0.8884000182151794, 0.1371999979019165, -2.8252999782562256, 0.5317000150680542, -1.545199990272522, 2.219599962234497, -0.8784000277519226, -0.1421000063419342, 2.823899984359741, -0.534500002861023, 0.4894999861717224, -0.7698000073432922, -2.732599973678589, 0.44269999861717224, 0.7961999773979187, -2.6949000358581543, -0.4648999869823456, 0.7675999999046326, 2.7339999675750732, -0.4564000070095062, -0.798799991607666, 2.6914000511169434 ]

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

2,158.944

null

PW91D

kJ/mol

20.412

null

PW91D

eV

null

2,002.558632

kJ/mol

MOPAC_2666/PM7_reference

Iridium(III) oxide bromide

2,666

0

1

[O][Ir]Br

3.1.0

[O-][Ir]Br

2024.03.5

[O][Ir]Br

20240905

[ "PM7" ]

Iridium(III) oxide bromide I=6.7 IR=PW91D D=2.301 DR=PW91D H=93.5 HR=PW91D

[ 1, 2, 3 ]

[ 77, 8, 35 ]

[ "Ir", "O", "Br" ]

[ 0, 0, 0, 1.7168999910354614, 0, 0, -2.2988998889923096, 0, -0.0003000000142492354 ]

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

391.204

null

PW91D

kJ/mol

6.7

null

PW91D

eV

null

2.301

PW91D

D

435.32428

kJ/mol

MOPAC_2667/PM7_reference

Iridium(III) oxide chloride

2,667

0

1

[O][Ir]Cl

3.1.0

[O-][Ir]Cl

2024.03.5

[O][Ir]Cl

20240905

[ "PULAY", "PM7" ]

Iridium(III) oxide chloride I=6.82 IR=PW91D D=1.537 DR=PW91D H=87.6 HR=PW91D

[ 1, 2, 3 ]

[ 77, 8, 17 ]

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

[ 0, 0, 0, 1.7158000469207764, 0, 0, -2.0557000637054443, 0, -0.00019999999494757503 ]

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

366.5184

null

PW91D

kJ/mol

6.82

null

PW91D

eV

null

1.537

PW91D

D

320.24336

kJ/mol

MOPAC_2668/PM7_reference

Iridium(III) oxide fluoride

2,668

0

1

[O][Ir]F

3.1.0

[O-][Ir]F

2024.03.5

[O][Ir]F

20240905

[ "PM7" ]

Iridium(III) oxide fluoride I=7.116 IR=PW91D D=0.092 DR=PW91D H=60.9 HR=PW91D

[ 1, 2, 3 ]

[ 77, 8, 9 ]

[ "Ir", "O", "F" ]

[ 0, 0, 0, 1.7023999691009521, 0, 0, -1.767799973487854, 0, -0.0008999999845400453 ]

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

254.8056

null

PW91D

kJ/mol

7.116

null

PW91D

eV

null

0.092

PW91D

D

332.234704

kJ/mol

MOPAC_2669/PM7_reference

Iridium(III) oxide iodide

2,669

0

1

[O][Ir]I

3.1.0

[O-][Ir]I

2024.03.5

[O][Ir]I

20240905

[ "PM7" ]

Iridium(III) oxide iodide I=6.476 IR=PW91D D=3.042 DR=PW91D H=105.8 HR=PW91D

[ 1, 2, 3 ]

[ 77, 8, 53 ]

[ "Ir", "O", "I" ]

[ 0, 0, 0, 1.7194000482559204, 0, 0, -2.6184000968933105, 0, -0.0007999999797903001 ]

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

442.6672

null

PW91D

kJ/mol

6.476

null

PW91D

eV

null

3.042

PW91D

D

493.360544

kJ/mol

MOPAC_2670/PM7_reference

Iridium(V) tetrabromide, cation

2,670

1

Br[Ir]([Br+])(Br)Br

3.1.0

Br[Ir](Br)(Br)Br

2024.03.5

Br[Ir](Br)(Br)Br

20240905

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

Iridium(V) tetrabromide, cation I=11.751 IR=PW91D H=238.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 77, 35, 35, 35 ]

[ "Br", "Ir", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.496000051498413, 0, 0, 3.3440001010894775, 0, 2.3441998958587646, 3.331700086593628, -2.0188000202178955, -1.200700044631958, 3.309000015258789, 2.0483999252319336, -1.1684000492095947 ]

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

999.1392

null

PW91D

kJ/mol

11.751

null

PW91D

eV

null

1,161.536976

kJ/mol

MOPAC_2671/PM7_reference

Iridium(V) tetrachloride, cation

2,671

1

Cl[Ir]([Cl+])(Cl)Cl

3.1.0

Cl[Ir](Cl)(Cl)Cl

2024.03.5

Cl[Ir](Cl)(Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

Iridium(V) tetrachloride, cation I=12.954 IR=PW91D H=242.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 17, 77, 17, 17, 17 ]

[ "Cl", "Ir", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.210200071334839, 0, 0, 2.9368999004364014, 0, 2.089200019836426, 2.969899892807007, -1.7759000062942505, -1.0706000328063965, 2.9277000427246094, 1.8464000225067139, -0.9850999712944031 ]

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

1,015.0384

null

PW91D

kJ/mol

12.954

null

PW91D

eV

null

825.047144

kJ/mol

MOPAC_2672/PM7_reference

Iridium(V) tetraiodide, cation

2,672

1

I[Ir]([I+])(I)I

3.1.0

I[Ir](I)(I)I

2024.03.5

I[Ir](I)(I)I

20240905

[ "CHARGE=1", "PM7" ]

Iridium(V) tetraiodide, cation I=10.618 IR=PW91D H=257.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 77, 53, 53, 53 ]

[ "I", "Ir", "I", "I", "I" ]

[ 0, 0, 0, 2.836400032043457, 0, 0, 3.8111000061035156, 0, 2.6654999256134033, 3.7476000785827637, -2.305000066757202, -1.3783999681472778, 3.772700071334839, 2.309299945831299, -1.3523999452590942 ]

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

1,078.6352

null

PW91D

kJ/mol

10.618

null

PW91D

eV

null

1,145.754928

kJ/mol

MOPAC_2673/PM7_reference

Iridium, atom

2,673

0

4

[Ir]

3.1.0

[Ir]

2024.03.5

[Ir]

20240905

[ "MS=1.5", "OPEN(7,5)", "MECI", "ALLVECS", "PM7" ]

Iridium, atom H=160.0 HR=CRC

[ 1 ]

[ 77 ]

[ "Ir" ]

[ 0, 0, 0 ]

[]

669.44

null

CRC

kJ/mol

null

644.298344

kJ/mol

MOPAC_2674/PM7_reference

Iridium, cation

2,674

1

[Ir+]

3.1.0

[Ir]

2024.03.5

[Ir]

20240905

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

Iridium, cation H=349.5 HR=NIST

[ 1 ]

[ 77 ]

[ "Ir" ]

[ 0, 0, 0 ]

[]

1,462.308

null

NIST

kJ/mol

null

1,426.93228

kJ/mol

MOPAC_2675/PM7_reference

Iron dibromide, dimer

2,675

0

9

Br[Fe]Br.Br[Fe]Br

3.1.0

Br[Fe]Br.Br[Fe]Br

2024.03.5

[Fe](Br)Br.[Fe](Br)Br

20240905

[ "NONET", "ALLVECS", "UHF", "OPT", "SHIFT=20", "PM7" ]

Iron dibromide, dimer H=-60.500000 HR=NIST

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

[ 26, 35, 26, 35, 35, 35 ]

[ "Fe", "Br", "Fe", "Br", "Br", "Br" ]

[ 1.8416999578475952, 0, 0, 0.13819999992847443, 1.7374000549316406, 0, -1.8691999912261963, -0.04899999871850014, 0, -0.18729999661445618, -1.7619999647140503, 0, 3.436199903488159, -1.6986000537872314, 0.00039999998989515007, -3.5436999797821045, 1.5002000331878662, 0.00139999995008111 ]

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

-253.132

null

NIST

kJ/mol

null

13.280016

kJ/mol

MOPAC_2676/PM7_reference

Iron dichloride, dimer

2,676

0

1

Cl[Fe]Cl.Cl[Fe]Cl

3.1.0

Cl[Fe]Cl.Cl[Fe]Cl

2024.03.5

Cl[Fe]Cl.Cl[Fe]Cl

20240905

[ "UHF", "SYMMETRY", "PM7" ]

Iron dichloride, dimer H=-103.1 HR=NIST

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

[ 26, 17, 26, 17, 17, 17 ]

[ "Fe", "Cl", "Fe", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.5643999576568604, 0, 0, 2.2492001056671143, 0, 2.076200008392334, -0.2976999878883362, 0.34769999980926514, 2.047100067138672, 0.11840000003576279, -0.33730000257492065, -2.027400016784668, 2.1098999977111816, -0.04100000113248825, 4.130099773406982 ]

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

-431.3704

null

NIST

kJ/mol

null

1.606656

kJ/mol

MOPAC_2677/PM7_reference

Iron trichloride, dimer

2,677

0

1

Cl[Fe](Cl)Cl.Cl[Fe](Cl)Cl

3.1.0

Cl[Fe](Cl)Cl.Cl[Fe](Cl)Cl

2024.03.5

Cl[Fe](Cl)Cl.Cl[Fe](Cl)Cl

20240905

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

Iron trichloride, dimer H=-156.4 HR=NIST

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

[ 26, 17, 26, 17, 17, 17, 17, 17 ]

[ "Fe", "Cl", "Fe", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 1.8006000518798828, 0, 0, 0.26750001311302185, 1.5827000141143799, 0, -1.3952000141143799, -0.0034000000450760126, 0.0020000000949949026, 0.15299999713897705, -1.3446999788284302, 0.8780999779701233, 3.110100030899048, -0.6923999786376953, 1.430299997329712, 1.1827000379562378, -0.38199999928474426, -1.9766000509262085, -2.2370998859405518, 0.4142000079154968, -1.820199966430664, -1.8603999614715576, 0.48590001463890076, 1.9996999502182007 ]

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

-654.3776

null

NIST

kJ/mol

null

-235.701456

kJ/mol

MOPAC_2678/PM7_reference

Iron(I) bromide

2,678

0

2

[Fe]Br

3.1.0

[Fe]Br

2024.03.5

[Fe]Br

20240905

[ "PULAY", "PM7" ]

Iron(I) bromide I=5.17 IR=PW91D D=4.18 DR=PW91D

[ 1, 2 ]

[ 26, 35 ]

[ "Fe", "Br" ]

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

[ 1, 2, 1 ]

null

5.17

null

PW91D

eV

null

4.18

PW91D

D

267.972648

kJ/mol

MOPAC_2679/PM7_reference

Iron(I) chloride

2,679

0

2

Cl[Fe]

3.1.0

Cl[Fe]

2024.03.5

Cl[Fe]

20240905

[ "PM7" ]

Iron(I) chloride I=5.26 IR=PW91D D=4.51 DR=PW91D

[ 1, 2 ]

[ 26, 17 ]

[ "Fe", "Cl" ]

[ 0, 0, 0, 2.1656999588012695, 0, 0 ]

[ 1, 2, 1 ]

null

5.26

null

PW91D

eV

null

4.51

PW91D

D

241.467008

kJ/mol

MOPAC_2680/PM7_reference

Iron(I) fluoride

2,680

0

2

F[Fe]

3.1.0

F[Fe]

2024.03.5

F[Fe]

20240905

[ "PULAY", "PM7" ]

Iron(I) fluoride I=5.06 IR=PW91D D=4.19 DR=PW91D

[ 1, 2 ]

[ 26, 9 ]

[ "Fe", "F" ]

[ 0, 0, 0, 1.7216999530792236, 0, 0 ]

[ 1, 2, 1 ]

null

5.06

null

PW91D

eV

null

4.19

PW91D

D

85.679952

kJ/mol

MOPAC_2681/PM7_reference

Iron(I) iodide

2,681

0

2

[Fe]I

3.1.0

[Fe]I

2024.03.5

[Fe]I

20240905

[ "PULAY", "PM7" ]

Iron(I) iodide I=5.07 IR=PW91D D=4.20 DR=PW91D

[ 1, 2 ]

[ 26, 53 ]

[ "Fe", "I" ]

[ 0, 0, 0, 2.581700086593628, 0, 0 ]

[ 1, 2, 1 ]

null

5.07

null

PW91D

eV

null

4.2

PW91D

D

270.6002

kJ/mol

MOPAC_2682/PM7_reference

Iron(III) EDTA

2,682

-1

6

O=C1C[N]23[Fe-]45(O1)(OC(=O)C3)OC(=O)C[N]5(CC2)CC(=O)O4

3.1.0

O=C1C[N+]23CC[N+]45CC(=O)O[Fe]24(O1)(OC(=O)C3)OC(=O)C5

2024.03.5

C1C[N]23CC(=O)O[Fe]245([N]1(CC(=O)O4)CC(=O)O5)OC(=O)C3

20240905

[ "CHARGE=-1", "RELSCF=100", "SHIFT=20", "UHF", "SEXTET", "PM7" ]

Iron(III) EDTA H=-405.6 HR=PW91D

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

[ 26, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1981000900268555, 0, 0, 0.37950000166893005, 0, -2.1642000675201416, 0.4846000075340271, -0.36390000581741333, 1.8535000085830688, 0.41530001163482666, -1.961300015449524, -0.41609999537467957, 0.4844000041484833, 1.9601999521255493, -0.34150001406669617, -0.5296000242233276, 1.038599967956543, -2.7263998985290527, 1.811400055885315, 0.3287000060081482, -2.435699939727783, 2.711400032043457, -0.33219999074935913, -1.3630000352859497, -1.8697999715805054, 0.9276000261306763, -1.9622999429702759, -2.905600070953369, 1.3131999969482422, -2.4442999362945557, 0.45730000734329224, -2.397700071334839, -1.618899941444397, 0.8205999732017517, -3.4964001178741455, -1.9812999963760376, 2.1308999061584473, -0.0012000000569969416, -3.4446001052856445, 3.761199951171875, -0.005400000140070915, -1.5046000480651855, 1.6123000383377075, -0.9161999821662903, 2.184799909591675, 1.9144999980926514, -1.2836999893188477, 3.29259991645813, 1.6751999855041504, 2.398099899291992, -0.17110000550746918, 2.0934998989105225, 3.498800039291382, -0.46160000562667847, 1.9428999423980713, 1.4378999471664429, -2.406399965286255, 2.703000068664551, -1.4416999816894531, -1.4958000183105469, 2.6414999961853027, 1.3495999574661255, 0.4458000063896179, 0.014000000432133675, -1.3496999740600586, -2.6763999462127686, 2.592099905014038, -1.0377999544143677, 0.9943000078201294, -1.7410999536514282, 0.3635999858379364, -0.7994999885559082, 2.559000015258789, 1.4371000528335571, 1.5542000532150269, 3.6858999729156494, 1.5827000141143799, 0.17810000479221344, 0.45399999618530273, -1.583299994468689, -3.660399913787842, -1.0927000045776367, -1.4357999563217163, -2.781399965286255, 2.4516000747680664, -2.063999891281128, 0.5638999938964844, 3.6382999420166016, -0.9545000195503235, 1.3315999507904053, -0.1251000016927719, 2.064199924468994, -2.52020001411438, -0.6845999956130981, 0.9502999782562256, -3.814199924468994 ]

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

-1,697.0304

null

PW91D

kJ/mol

null

-1,779.610008

kJ/mol

MOPAC_2683/PM7_reference

Iron(VI) dibromide dioxide

2,683

0

1

[O][Fe][O].BrBr

3.1.0

BrBr.[O-][Fe][O-]

2024.03.5

[O][Fe][O].BrBr

20240905

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

Iron(VI) dibromide dioxide I=7.22 IR=PW91D D=2.52 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 26, 35, 8, 8, 35 ]

[ "Fe", "Br", "O", "O", "Br" ]

[ 0, 0, 0, 2.454400062561035, 0, 0, -0.04490000009536743, 0, -1.5750999450683594, -0.046799998730421066, 0.00039999998989515007, 1.5749000310897827, 2.6505000591278076, 2.3485000133514404, -0.011599999852478504 ]

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

null

7.22

null

PW91D

eV

null

2.52

PW91D

D

-296.984504

kJ/mol

MOPAC_2684/PM7_reference

Iron(VI) dichloride dioxide

2,684

0

1

[O][Fe](Cl)(Cl)[O]

3.1.0

[O-][Fe]([O-])(Cl)Cl

2024.03.5

[O][Fe]([O])(Cl)Cl

20240905

[ "PM7" ]

Iron(VI) dichloride dioxide I=7.62 IR=PW91D D=0.22 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 26, 17, 8, 8, 17 ]

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

[ 0, 0, 0, 2.1786999702453613, 0, 0, -0.1729000061750412, 0, -1.569100022315979, -0.17319999635219574, -0.35010001063346863, 1.5297000408172607, -0.0364999994635582, 2.164900064468384, 0.24570000171661377 ]

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

null

7.62

null

PW91D

eV

null

0.22

PW91D

D

-388.166416

kJ/mol

MOPAC_2685/PM7_reference

Iron(VI) difluoride dioxide

2,685

0

1

[O][Fe](=O)(F)F

3.1.0

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

2024.03.5

O=[Fe]([O])(F)F

20240905

[ "PM7" ]

Iron(VI) difluoride dioxide I=8.31 IR=PW91D D=1.60 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 26, 9, 8, 8, 9 ]

[ "Fe", "F", "O", "O", "F" ]

[ 0, 0, 0, 1.6370999813079834, 0, 0, -0.026900000870227814, 0, -1.596500039100647, -1.5769000053405762, -0.0007999999797903001, 0.25200000405311584, 0.2827000021934509, 0.00039999998989515007, 1.6128000020980835 ]

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

null

8.31

null

PW91D

eV

null

1.6

PW91D

D

-658.486288

kJ/mol

MOPAC_2686/PM7_reference

Iron, atom

2,686

0

1

[Fe]

3.1.0

[Fe]

2024.03.5

[Fe]

20240905

[ "OPEN(6,5)", "MECI", "PM7" ]

Iron, atom H=99.3 HR=CRC

[ 1 ]

[ 26 ]

[ "Fe" ]

[ 0, 0, 0 ]

[]

415.4712

null

CRC

kJ/mol

null

415.4712

kJ/mol

MOPAC_2687/PM7_reference

Iron, cation

2,687

1

2

[Fe+]

3.1.0

[Fe]

2024.03.5

[Fe]

20240905

[ "OPEN(5,5)", "CHARGE=1", "PM7" ]

Iron, cation H=281.6 HR=NIST

[ 1 ]

[ 26 ]

[ "Fe" ]

[ 0, 0, 0 ]

[]

1,178.2144

null

NIST

kJ/mol

null

1,097.835576

kJ/mol

MOPAC_2688/PM7_reference

Isobutanal

2,688

0

1

O=CC(C)C

3.1.0

CC(C)C=O

2024.03.5

CC(C)C=O

20240905

[ "PM7" ]

Isobutanal H=-51.6 HR=G3-99

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

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

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

[ -0.00019999999494757503, -0.03689999878406525, -0.012600000016391277, -0.6025000214576721, -0.7332000136375427, 0.7645000219345093, -0.5817999839782715, -2.246000051498413, 0.6549000144004822, 0.020099999383091927, -2.821199893951416, 1.937000036239624, -2.0109000205993652, -2.739000082015991, 0.4302000105381012, -1.1877000331878662, -0.29339998960494995, 1.580399990081787, 0.053300000727176666, -2.5446999073028564, -0.21729999780654907, 1.0430999994277954, -2.4581000804901123, 2.0980000495910645, -0.5702000260353088, -2.5622000694274902, 2.8231000900268555, 0.0706000030040741, -3.916300058364868, 1.8903000354766846, -2.6733999252319336, -2.4837000370025635, 1.2646000385284424, -2.442500114440918, -2.3111000061035156, -0.4837000072002411, -2.03629994392395, -3.8301000595092773, 0.31869998574256897 ]

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

-215.8944

null

G3-99

kJ/mol

null

-213.919552

kJ/mol

MOPAC_2689/PM7_reference

Isobutane nitrile

2,689

0

1

CC(C#N)C

3.1.0

CC(C)C#N

2024.03.5

CC(C)C#N

20240905

[ "PM7" ]

Isobutane nitrile H=5.6 HR=G3-99

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

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

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

[ 0, 0, 0, 1.533400058746338, 0, 0, 2.0899999141693115, 0, 1.4285999536514282, 2.0183000564575195, -1.1711000204086304, -0.7120000123977661, 2.408900022506714, -2.099600076675415, -1.2802000045776367, -0.4041000008583069, 0.002400000113993883, -1.0200999975204468, -0.4066999852657318, -0.8819000124931335, 0.5110999941825867, -0.3944000005722046, 0.8855000138282776, 0.5130000114440918, 1.896299958229065, 0.9257000088691711, -0.5324000120162964, 1.7603000402450562, -0.8812999725341797, 1.993299961090088, 3.187299966812134, 0.00039999998989515007, 1.4347000122070312, 1.7563999891281128, 0.8862000107765198, 1.9816999435424805 ]

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

23.4304

null

G3-99

kJ/mol

null

33.350664

kJ/mol

MOPAC_2690/PM7_reference

Isobutane

2,690

0

1

CC(C)C

3.1.0

CC(C)C

2024.03.5

CC(C)C

20240905

[ "SYMMETRY", "PM7" ]

Isobutane HR=C&P1970 I=11.4 H=-32.41,0.13 IR=MS1972

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

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

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

[ 0, 0, 0, 1.117400050163269, 0, 0, 1.6095999479293823, 1.4526000022888184, 0, 1.6095999479293823, -0.7263000011444092, 1.2580000162124634, 1.6095999479293823, -0.7263000011444092, -1.2580000162124634, 2.7035999298095703, 1.5038000345230103, 0, 1.2541999816894531, 1.9926999807357788, -0.8837000131607056, 1.2541999816894531, 1.9926999807357788, 0.8837000131607056, 2.7035999298095703, -0.7519000172615051, 1.302299976348877, 1.2541999816894531, -0.23109999299049377, 2.1675000190734863, 1.2541999816894531, -1.7616000175476074, 1.2839000225067139, 2.7035999298095703, -0.7519000172615051, -1.302299976348877, 1.2541999816894531, -1.7616000175476074, -1.2839000225067139, 1.2541999816894531, -0.23109999299049377, -2.1675000190734863 ]

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

-135.60344

0.5439200000000001

C&P1970

kJ/mol

11.4

null

MS1972

eV

null

-121.118432

kJ/mol

MOPAC_2691/PM7_reference

Isobutene

2,691

0

1

CC(=C)C

3.1.0

C=C(C)C

2024.03.5

CC(=C)C

20240905

[ "SYMMETRY", "PM7" ]

Isobutene HR=C&P1970 H=-4.3

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

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

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

[ 0, 0, 0, 1.3350000381469727, 0, 0, 2.137200117111206, 1.2604999542236328, 0, 2.137200117111206, -1.2604999542236328, 0, 1.5078999996185303, 2.1602001190185547, 0, 2.7860000133514404, 1.3194999694824219, 0.8851000070571899, 2.7860000133514404, 1.3194999694824219, -0.8851000070571899, 1.5078999996185303, -2.1602001190185547, 0, 2.7860000133514404, -1.3194999694824219, -0.8851000070571899, 2.7860000133514404, -1.3194999694824219, 0.8851000070571899, -0.5983999967575073, 0.8946999907493591, 0, -0.5983999967575073, -0.8946999907493591, 0 ]

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

-17.9912

null

C&P1970

kJ/mol

null

-23.627048

kJ/mol

MOPAC_2692/PM7_reference

Isobutyl nitrite

2,692

0

1

[O][N]OCC(C)C

3.1.0

CC(C)CO[N-][O-]

2024.03.5

CC(C)CO[N][O]

20240905

[ "PM7" ]

Isobutyl nitrite H=-36.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4327000379562378, 0, 0, 1.9375, 0, 1.283400058746338, 3.114300012588501, 0.03280000016093254, 1.292199969291687, -0.4837999939918518, 1.4322999715805054, -0.27619999647140503, 0.2362000048160553, 1.912500023841858, -0.9871000051498413, -0.5220999717712402, 2.2511000633239746, 1.0152000188827515, -1.8703999519348145, 1.3832999467849731, -0.9229999780654907, -0.4115000069141388, -0.4124000072479248, 0.9358999729156494, -1.8495999574661255, 0.8672000169754028, -1.889299988746643, -2.5994999408721924, 0.8729000091552734, -0.28439998626708984, -2.2534000873565674, 2.394700050354004, -1.1057000160217285, -0.23000000417232513, -0.689300000667572, -0.8345000147819519, 0.4546000063419342, 2.254699945449829, 1.514799952507019, -1.25409996509552, 1.8559000492095947, 1.7279000282287598, -0.7893999814987183, 3.2950000762939453, 0.8159000277519226 ]

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

-151.0424

null

NIST

kJ/mol

null

-157.452288

kJ/mol

MOPAC_2693/PM7_reference

Isobutyl phenyl ketone

2,693

0

1

CC(CC(=O)c1ccccc1C)C

3.1.0

Cc1ccccc1C(=O)CC(C)C

2024.03.5

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

20240905

[ "PM7" ]

Isobutyl phenyl ketone H=-38.41 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, 24, 25, 26, 27, 28, 29 ]

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

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

[ 0.0035000001080334187, -0.0035000001080334187, 0.017100000753998756, 1.269700050354004, 0.2775999903678894, -0.4900999963283539, 1.8717000484466553, 1.5017999410629272, -0.20919999480247498, 1.2029999494552612, 2.4381000995635986, 0.5782999992370605, -0.06710000336170197, 2.1586999893188477, 1.0765000581741333, -0.680899977684021, 0.9354000091552734, 0.7943999767303467, -0.6212999820709229, -1.322100043296814, -0.2782000005245209, -0.12540000677108765, -2.4602999687194824, 0.5746999979019165, -1.4490000009536743, -1.4565999507904053, -1.1425000429153442, 1.7855000495910645, -0.4537999927997589, -1.1104999780654907, -2.0464000701904297, 0.635699987411499, 1.308500051498413, 1.6744999885559082, 3.3940000534057617, 0.8019999861717224, 2.8589000701904297, 1.7276999950408936, -0.6050999760627747, -1.09660005569458, -3.65339994430542, 0.5706999897956848, 0.05570000037550926, -2.115799903869629, 1.611899971961975, 0.8686000108718872, -2.7776999473571777, 0.1949000060558319, -2.383500099182129, -3.306999921798706, 1.3271000385284424, -1.3598999977111816, -3.8961000442504883, -0.4900999963283539, -2.1826999187469482, -3.015199899673462, 2.361999988555908, -2.9173998832702637, -2.4830000400543213, 0.836899995803833, -2.7399001121520996, 0.4180999994277954, 0.47699999809265137, -2.0488998889923096, -0.2467000037431717, 1.965999960899353, -2.4818999767303467, 1.465999960899353, 1.8794000148773193, -3.0678999423980713, -4.162199974060059, 1.3523999452590942, 0.47909998893737793, -5.167699813842773, 0.6538000106811523, -0.10999999940395355, -4.660399913787842, 2.242799997329712, -0.5853000283241272, 2.897900104522705, 1.6836999654769897, -0.4142000079154968, -4.867499828338623, 1.211400032043457, -1.0872999429702759, -5.731500148773193, 1.2365000247955322 ]

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

-160.70744

null

NIST

kJ/mol

null

-188.087536

kJ/mol

MOPAC_2694/PM7_reference

Isobutyl, cation

2,694

1

C[C+](C)C

3.1.0

C[C-](C)C

2024.03.5

C[C](C)C

20240905

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

Isobutyl, cation H=176 HR=HHKS1986

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

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

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

[ 1.1272000074386597, 0, 0, 1.1407999992370605, 1.4515999555587769, 0, 1.1407999992370605, -0.7257999777793884, 1.257099986076355, 1.1407999992370605, -0.7257999777793884, -1.257099986076355, 2.184999942779541, 1.8630000352859497, 0, 0.675599992275238, 1.9280999898910522, -0.8909000158309937, 0.675599992275238, 1.9280999898910522, 0.8909000158309937, 2.184999942779541, -0.9315000176429749, 1.6133999824523926, 0.675599992275238, -0.19249999523162842, 2.115299940109253, 0.675599992275238, -1.7355999946594238, 1.2243000268936157, 2.184999942779541, -0.9315000176429749, -1.6133999824523926, 0.675599992275238, -1.7355999946594238, -1.2243000268936157, 0.675599992275238, -0.19249999523162842, -2.115299940109253 ]

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

736.384

null

HHKS1986

kJ/mol

null

684.54424

kJ/mol

MOPAC_2695/PM7_reference

Isobutyl

2,695

0

2

C[C](C)C

3.1.0

C[C-](C)C

2024.03.5

C[C](C)C

20240905

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

Isobutyl H=4.5 HR=FDRH1969

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

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

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

[ 0.5, 0, 0, 0.5288000106811523, 1.4744000434875488, 0, 0.5288000106811523, -0.7372000217437744, 1.276900053024292, 0.5288000106811523, -0.7372000217437744, -1.276900053024292, 1.5684000253677368, 1.8386000394821167, 0, 0.03590000048279762, 1.903499960899353, -0.8830000162124634, 0.03590000048279762, 1.903499960899353, 0.8830000162124634, 1.5684000253677368, -0.9193000197410583, 1.5923000574111938, 0.03590000048279762, -0.18709999322891235, 2.0899999141693115, 0.03590000048279762, -1.7164000272750854, 1.2070000171661377, 1.5684000253677368, -0.9193000197410583, -1.5923000574111938, 0.03590000048279762, -1.7164000272750854, -1.2070000171661377, 0.03590000048279762, -0.18709999322891235, -2.0899999141693115 ]

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

18.828

null

FDRH1969

kJ/mol

null

-18.91168

kJ/mol

MOPAC_2696/PM7_reference

Isobutylamide

2,696

0

1

CC(C(=O)N)C

3.1.0

CC(C)C(N)=O

2024.03.5

CC(C)C(=O)N

20240905

[ "PM7" ]

Isobutylamide H=-67.5 HR=NIST

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

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

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

[ -0.002400000113993883, 0.05090000107884407, 0.0007999999797903001, 1.1992000341415405, 0.04450000077486038, 0.1615999937057495, 2.065200090408325, 1.2969000339508057, 0.163100004196167, 1.9134000539779663, 1.970900058746338, -1.2015999555587769, 2.2481000423431396, 1.3194999694824219, -2.0167999267578125, 1.847599983215332, -1.1650999784469604, 0.35670000314712524, 3.1393001079559326, 1.0489000082015991, 0.33390000462532043, 1.5712000131607056, 2.206199884414673, 1.2892999649047852, 0.861299991607666, 2.222899913787842, -1.4026000499725342, 2.490600109100342, 2.9001998901367188, -1.2544000148773193, 1.663699984550476, 1.7275999784469604, 2.2706000804901123, 0.508899986743927, 2.459199905395508, 1.154099941253662, 2.1315999031066895, 3.1470000743865967, 1.319200038909912, 2.8269999027252197, -1.242400050163269, 0.49470001459121704, 1.3235000371932983, -2.0172998905181885, 0.3617999851703644 ]

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

-282.42

null

NIST

kJ/mol

null

-275.867856

kJ/mol

MOPAC_2697/PM7_reference

Isocyanatobenzene

2,697

0

1

O=C=Nc1ccccc1

3.1.0

O=C=Nc1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

Isocyanatobenzene H=-3.48 HR=NIST

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

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

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

[ 0, 0, 0, 1.402500033378601, 0, 0, 2.07669997215271, 0, 1.2180999517440796, 1.3691999912261963, 0, 2.418299913406372, -0.02630000002682209, -0.00019999999494757503, 2.407599925994873, -0.722100019454956, -0.00039999998989515007, 1.2045999765396118, -0.7504000067710876, 0, -1.1749000549316406, -0.5910000205039978, -0.004999999888241291, -3.55049991607666, -0.5759999752044678, -0.00039999998989515007, 3.34879994392395, -1.811400055885315, -0.0007999999797903001, 1.184000015258789, -0.5156000256538391, -0.002899999963119626, -2.3828999996185303, 1.9043999910354614, 0.0003000000142492354, 3.3654000759124756, 3.1666998863220215, 0.00009999999747378752, 1.229599952697754, 1.9594999551773071, 0, -0.9322999715805054 ]

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

-14.56032

null

NIST

kJ/mol

null

20.890712

kJ/mol

MOPAC_2698/PM7_reference

Isoleucine

2,698

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Isoleucine HR=PW91D H=-110.0

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

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

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

[ 0.011599999852478504, 0.0008999999845400453, 0.12160000205039978, 0.944599986076355, 0.08209999650716782, -0.2515999972820282, 1.3889000415802002, 1.4852999448776245, -0.3050999939441681, 2.877500057220459, 1.5419000387191772, -0.5909000039100647, 3.4516000747680664, 2.3208999633789062, -1.3035999536514282, 1.0635000467300415, 2.3248000144958496, 0.9642999768257141, 1.513800024986267, 3.781599998474121, 0.7522000074386597, 0.7793999910354614, 4.7378997802734375, 1.6900999546051025, 1.6993999481201172, 1.7229000329971313, 2.216399908065796, 1.5712000131607056, -0.49230000376701355, 0.29499998688697815, -0.04830000177025795, 2.3143999576568604, 1.0881999731063843, 1.3377000093460083, 4.086699962615967, -0.29919999837875366, 1.1109000444412231, 5.771699905395508, 1.5364999771118164, -0.3034999966621399, 4.715000152587891, 1.524999976158142, 0.9592000246047974, 4.491399765014648, 2.7425999641418457, 2.6080000400543213, 3.8710999488830566, 0.8996999859809875, 1.544700026512146, 2.36929988861084, 3.089200019836426, 1.2750999927520752, 0.743399977684021, 2.458899974822998, 2.783900022506714, 1.590399980545044, 2.1054999828338623, 0.8603000044822693, 1.9515000581741333, -1.190000057220459, 3.568000078201294, 0.5950999855995178, 0.0966000035405159, 4.534599781036377, 0.5846999883651733, -0.11159999668598175 ]

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

-460.24

null

PW91D

kJ/mol

null

-469.792072

kJ/mol

MOPAC_2699/PM7_reference

Isonaphthoic acid

2,699

0

1

OC(=O)c1ccc2c(c1)cccc2

3.1.0

O=C(O)c1ccc2ccccc2c1

2024.03.5

C1=CC2=C(C=C1)C=C(C=C2)C(=O)O

20240905

[ "PM7" ]

Isonaphthoic acid H=-55.56 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, 6, 6, 6, 6, 8, 8, 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" ]

[ 0, 0, 0, 1.3704999685287476, 0, 0, 2.085099935531616, 0, 1.2252000570297241, 1.4147000312805176, 0.0003000000142492354, 2.4209001064300537, -0.007600000128149986, 0.00019999999494757503, 2.447999954223633, -0.718999981880188, -0.00039999998989515007, 1.2273999452590942, -2.1398000717163086, -0.0010999999940395355, 1.2487000226974487, -2.8071999549865723, -0.0010999999940395355, 2.449899911880493, -2.0957000255584717, -0.00039999998989515007, 3.67930006980896, -0.7264000177383423, 0.0003000000142492354, 3.6763999462127686, -4.274899959564209, -0.002099999925121665, 2.52239990234375, -4.973800182342529, -0.002199999988079071, 3.5037999153137207, -4.840199947357178, -0.003100000089034438, 1.2831000089645386, -0.559499979019165, -0.00019999999494757503, -0.9350000023841858, 1.9299999475479126, -0.00009999999747378752, -0.9340000152587891, 3.174299955368042, -0.00009999999747378752, 1.1965999603271484, 1.9563000202178955, 0.0006000000284984708, 3.365299940109253, -2.6856000423431396, -0.0017000000225380063, 0.30079999566078186, -2.663300037384033, -0.0003000000142492354, 4.614200115203857, -0.16619999706745148, 0.0007999999797903001, 4.610300064086914, -5.82889986038208, -0.003800000064074993, 1.30840003490448 ]

[ 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, 17, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 18, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 13, 1, 11, 12, 2, 13, 21, 1 ]

-232.46304

null

NIST

kJ/mol

null

-206.405088

kJ/mol

MOPAC_2700/PM7_reference

Isophthalamide

2,700

0

1

NC(=O)c1cccc(c1)C(=O)N

3.1.0

NC(=O)c1cccc(C(N)=O)c1

2024.03.5

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

20240905

[ "PM7" ]

Isophthalamide H=-70.3 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, 6, 6, 8, 7, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3937000036239624, 0, 0, 2.0910000801086426, 0, 1.2065999507904053, 1.3905999660491943, 0.01850000023841858, 2.4140000343322754, -0.0020000000949949026, 0.0052999998442828655, 2.4235000610351562, -0.6906999945640564, -0.007000000216066837, 1.210800051689148, -2.1768999099731445, 0.03620000183582306, 1.2603000402450562, -2.794600009918213, 0.8213000297546387, 1.9499000310897827, -2.855299949645996, -0.8769000172615051, 0.47530001401901245, 2.1803998947143555, 0.03240000084042549, 3.675600051879883, 3.1812000274658203, -0.6349999904632568, 3.84089994430542, 1.736299991607666, 0.8729000091552734, 4.677999973297119, 1.938599944114685, -0.0015999999595806003, -0.9430000185966492, 3.1844000816345215, -0.019200000911951065, 1.2156000137329102, -0.560699999332428, 0.006899999920278788, 3.3629000186920166, -2.3935000896453857, -1.5872000455856323, -0.046300001442432404, -3.8564000129699707, -0.8988999724388123, 0.4921000003814697, 0.9434999823570251, 1.4664000272750854, 4.569799900054932, 2.244499921798706, 0.9330000281333923, 5.538099765777588, -0.5444999933242798, 0.01850000023841858, -0.9442999958992004 ]

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

-294.1352

null

NIST

kJ/mol

null

-268.244608

kJ/mol