molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_901/PM7_reference

Pt(IV)N3Cl3(+) (ENTAPT)

901

1

Cl[Pt+]12(Cl)(Cl)[NH2]CC[NH]2CC[NH2]1

3.1.0

Cl[Pt]12(Cl)(Cl)[NH2+]CC[NH+]1CC[NH2+]2

2024.03.5

C1C[NH]2CC[NH2][Pt]2([NH2]1)(Cl)(Cl)Cl

20240905

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

Pt(IV)N3Cl3(+) (ENTAPT) H=94.6 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 ]

[ 78, 17, 17, 7, 7, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.2506000995635986, 0, 0, -0.08399999886751175, 0, -2.24429988861084, -0.09030000120401382, -0.17820000648498535, 2.073499917984009, 0.22619999945163727, -2.077699899673462, 0.05550000071525574, 0.7793999910354614, -2.4365999698638916, 1.4140000343322754, 0.05999999865889549, -1.621000051498413, 2.5032999515533447, -1.433899998664856, 0.35580000281333923, 2.5016000270843506, -2.5316998958587646, -0.15970000624656677, 1.55239999294281, -2.093899965286255, 0.030300000682473183, 0.1168999969959259, 0.8847000002861023, -2.4133999347686768, -0.671500027179718, -0.6410999894142151, -2.591900110244751, -0.1103999987244606, 1.882599949836731, -2.240499973297119, 1.4275000095367432, 0.680400013923645, -3.524399995803833, 1.62909996509552, 0.6378999948501587, -1.6887999773025513, 3.4553000926971436, -0.9296000003814697, -2.070199966430664, 2.7342000007629395, 0.6531999707221985, 0.38339999318122864, 2.538300037384033, -1.3902000188827515, 1.476699948310852, 2.493000030517578, -1.6821000576019287, 0.09019999951124191, 3.553100109100342, -3.485100030899048, 0.3831000030040741, 1.7582999467849731, -2.7576000690460205, -1.2315000295639038, 1.736799955368042, -2.45740008354187, 0.9404000043869019, -0.22529999911785126, -2.5541000366210938, -0.6700999736785889, -0.4749000072479248, -0.2371000051498413, 2.237600088119507, 0.08739999681711197 ]

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

395.8064

null

PW91D

kJ/mol

null

366.12092

kJ/mol

MOPAC_902/PM7_reference

Pt(IV)N4I2(2+) (BEVMAQ)

902

2

1

I[Pt+2]12(I)([NH2]CC[NH2]2)[NH2]CC[NH2]1

3.1.0

I[Pt]12(I)([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2

2024.03.5

C1C[NH2][Pt]2([NH2]1)([NH2]CC[NH2]2)(I)I

20240905

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

Pt(IV)N4I2(2+) (BEVMAQ) H=358.0 HR=PW91D

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

[ 78, 53, 7, 7, 6, 6, 53, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "I", "N", "N", "C", "C", "I", "N", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.6263999938964844, 0, 0, 0.016200000420212746, 0, -2.0673000812530518, -0.016100000590085983, 0.0003000000142492354, 2.0673000812530518, 0.3294999897480011, -1.3848999738693237, -2.6066999435424805, -0.33550000190734863, 1.3838000297546387, 2.606100082397461, -2.626800060272217, -0.0012000000569969416, 0.0015999999595806003, -0.017400000244379044, -2.0506999492645264, -0.26179999113082886, 0.017100000753998756, 2.050800085067749, 0.26190000772476196, -0.33730000257492065, -2.4100000858306885, -1.702299952507019, 0.33149999380111694, 2.410799980163574, 1.7036999464035034, -0.890500009059906, 0.3043000102043152, -2.474299907684326, 0.7125999927520752, 0.6575000286102295, -2.466599941253662, -0.710099995136261, -0.6599000096321106, 2.46589994430542, 0.891700029373169, -0.29989999532699585, 2.4755001068115234, -0.026900000870227814, -1.5006999969482422, -3.666300058364868, 1.4390000104904175, -1.5288000106811523, -2.677799940109253, -1.4456000328063965, 1.5247999429702759, 2.674099922180176, 0.017000000923871994, 1.501099944114685, 3.6668999195098877, -0.7113999724388123, -2.5292000770568848, 0.34279999136924744, 0.8902999758720398, -2.493799924850464, -0.015799999237060547, -0.8898000121116638, 2.493299961090088, 0.012400000356137753, 0.7131999731063843, 2.5302000045776367, -0.3402000069618225, -1.4473999738693237, -2.459199905395508, -1.8504999876022339, 0.014800000004470348, -3.4475998878479004, -1.9527000188827515, -0.024000000208616257, 3.447700023651123, 1.9527000188827515, 1.440999984741211, 2.4623000621795654, 1.8549000024795532 ]

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

1,497.872

null

PW91D

kJ/mol

null

1,496.403416

kJ/mol

MOPAC_903/PM7_reference

Pt(IV)O4N2 (BIPWIG)

903

0

1

O=C1CC(=O)O[Pt](O1)([NH3])([NH3])(O)O

3.1.0

[NH3+][Pt]1([NH3+])(O)(O)OC(=O)CC(=O)O1

2024.03.5

C1C(=O)O[Pt]([NH3])([NH3])(O)(O)OC1=O

20240905

[ "UHF", "PM7" ]

Pt(IV)O4N2 (BIPWIG) H=-238.0 HR=PW91D

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

[ 78, 8, 8, 8, 7, 8, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 1.9838999509811401, 0, 0, -0.2939999997615814, 0, -1.9606000185012817, 0.36800000071525574, 1.8286000490188599, 0.5963000059127808, -2.026700019836426, 0.1460999995470047, -0.01769999973475933, 3.8522000312805176, 0.1023000031709671, -1.1504000425338745, 0.6172999739646912, 0.2484000027179718, -3.9467999935150146, 0.3188999891281128, -0.10540000349283218, 2.0062999725341797, 2.683799982070923, -0.17900000512599945, -1.1085000038146973, 0.7190999984741211, -0.11379999667406082, -2.8053998947143555, 1.9483000040054321, -0.8263999819755554, -2.267899990081787, 1.167099952697754, 2.248800039291382, 0.3578000068664551, -0.6328999996185303, -2.213900089263916, -1.127500057220459, -2.475100040435791, -0.7728999853134155, 0.08399999886751175, -2.422499895095825, 0.7667999863624573, 0.6761999726295471, -2.325900077819824, 0.5074999928474426, -0.9301999807357788, -0.3506999909877777, -0.6473000049591064, 2.533600091934204, 1.23580002784729, -0.5281999707221985, 2.1779000759124756, 0.3614000082015991, 0.8389000296592712, 2.4210000038146973, 1.673699975013733, -1.8657000064849854, -1.9845999479293823, 2.6742000579833984, -0.9352999925613403, -3.1115000247955322, -0.6406999826431274, -1.8310999870300293, -0.2818000018596649 ]

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

-995.792

null

PW91D

kJ/mol

null

-1,075.903048

kJ/mol

MOPAC_904/PM7_reference

Platinum tetramer

904

0

3

[Pt]12[Pt]3[Pt]1[Pt]23

3.1.0

[Pt]12[Pt]3[Pt]1[Pt]23

2024.03.5

[Pt]12[Pt]3[Pt]1[Pt]23

20240905

[ "SYMMETRY", "UHF", "FIELD=(0.1,0.2,0.3)", "TRIPLET", "RELSCF=50", "PM7" ]

Platinum tetramer H=298.9 HR=DMOL

[ 1, 2, 3, 4 ]

[ 78, 78, 78, 78 ]

[ "Pt", "Pt", "Pt", "Pt" ]

[ 0, 0, 0, 2.7822999954223633, 0, 0, 1.3911999464035034, 0, 2.409600019454956, 1.3911999464035034, -2.0868000984191895, 1.204800009727478 ]

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

1,250.5976

null

DMOL

kJ/mol

null

1,261.040864

kJ/mol

MOPAC_905/PM7_reference

Pt6

905

0

3

[Pt]1[Pt]23[Pt]41[Pt]3([Pt]2)[Pt]4

3.1.0

[Pt]1[Pt]23[Pt][Pt]24[Pt][Pt]134

2024.03.5

[Pt]1[Pt]23[Pt][Pt]24[Pt][Pt]134

20240905

[ "UHF", "SYMMETRY", "KING", "MS=1", "PM7" ]

Pt6 H=393.6 HR=DMOL NOSCALE

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

[ 78, 78, 78, 78, 78, 78 ]

[ "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

[ 0, 0, 0, 2.77620005607605, 0, 0, 1.388100028038025, 0, -2.4042999744415283, -1.154099941253662, 0, -2.4042999744415283, 3.924099922180176, 0, -2.2267000675201416, 1.4200999736785889, 0, 2.108599901199341 ]

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

1,646.8224

null

DMOL

kJ/mol

null

1,642.546352

kJ/mol

MOPAC_906/PM7_reference

Lanthanum, CCDC entry: EZIPUY

906

0

1

c1cccnc1.c1cccnc1.CC(c1cccc(c1N[La](Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C)C(C)C)C

3.1.0

CC(C)c1cccc(C(C)C)c1N[La](Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C.c1ccncc1.c1ccncc1

2024.03.5

CC(C)C1=C(C(=CC=C1)C(C)C)N[La](NC2=C(C=CC=C2C(C)C)C(C)C)NC3=C(C=CC=C3C(C)C)C(C)C.C1=CC=NC=C1.C1=CC=NC=C1

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=0", "html(nores)" ]

Lanthanum, CCDC entry: EZIPUY

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116 ]

[ 57, 7, 7, 7, 7, 7, 6, 6, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 6, 1, 1, 1, 6, 6, 1, 6, 1, 1, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 6, 1, 1, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 1 ]

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

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0.5250999927520752, -1.3873000144958496, 2.222100019454956, 0.3546999990940094 ]

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null

MOPAC_907/PM7_reference

Cerium, CCDC entry: GACJIE

907

0

2

CC(c1cccc2c1O[Ce]1345Oc6c([CH]N5CCN(CCN3[CH]2)CCN4[CH]c2c(O1)c(ccc2)C(C)(C)C)cccc6C(C)(C)C)(C)C

3.1.0

CC(C)(C)c1cccc2c1O[Ce]1345Oc6c(cccc6C(C)(C)C)[CH-]N1CCN(CCN3[CH-]2)CCN4[CH-]c1cccc(C(C)(C)C)c1O5

2024.03.5

CC(C)(C)C1=C2C(=CC=C1)[CH]N3CCN4CCN5[CH]C6=C(C(=CC=C6)C(C)(C)C)O[Ce]537(N(CC4)[CH]C8=CC=CC(=C8O7)C(C)(C)C)O2

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=0", "html(nores)" ]

Cerium, CCDC entry: GACJIE

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 ]

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

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null

MOPAC_908/PM7_reference

Praseodymium, CCDC entry: ECABAL

908

0

1

[O]N1O[Pr]23(O1)(N1C=CC=c4c1c1N3C=CC=c1cc4)N1C=CC=c3c1c1N2C=CC=c1cc3.[O]N(=O)=O.[O]N(=O)=O

3.1.0

O=[N+2](=O)[O-].O=[N+2](=O)[O-].[O-]N1O[Pr]23(O1)(N1C=CC=c4ccc5c(c41)N2C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4

2024.03.5

C1=CN2C3=C4C(=CC=CN4[Pr]256(N7C=CC=C8C=CC9=CC=CN5C9=C87)ON([O])O6)C=CC3=C1.N(=O)(=O)[O].N(=O)(=O)[O]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=0", "html(nores)" ]

Praseodymium, CCDC entry: ECABAL

[ 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 ]

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[ "Pr", "O", "O", "O", "O", "N", "N", "N", "N", "O", "O", "O", "O", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "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", "O" ]

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null

MOPAC_909/PM7_reference

RM1 Neodymium, CCDC entry: BILSIY

909

3

2

NCCN1CC[NH2][Nd+3]23([NH2]CC1)([N][C]C)[NH2]CCN(CC[NH2]2)CC[NH2]3

3.1.0

C[C-2][N-][Nd]123([NH2+]CCN(CCN)CC[NH2+]1)[NH2+]CCN(CC[NH2+]2)CC[NH2+]3

2024.03.5

C[C][N][Nd]123([NH2]CCN(CCN)CC[NH2]1)[NH2]CCN(CC[NH2]2)CC[NH2]3

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=3", "html(nores)" ]

RM1 Neodymium, CCDC entry: BILSIY

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

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

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null

MOPAC_910/PM7_reference

RM1 Promethium, CCDC entry: BUVWUK01

910

3

1

O.O.O.O.O.O.O.O.O.[Pm+3]

3.1.0

O.O.O.O.O.O.O.O.O.[Pm]

2024.03.5

O.O.O.O.O.O.O.O.O.[Pm]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=3", "html(nores)" ]

RM1 Promethium, CCDC entry: BUVWUK01

[ 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 ]

[ 61, 8, 8, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pm", "O", "O", "O", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

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null

MOPAC_911/PM7_reference

RM1 Samarium, CCDC entry: GINPEY

911

3

2

O1CCOCCOCCOCC1.O.O.O.O.O.[Sm+3]

3.1.0

C1COCCOCCOCCO1.O.O.O.O.O.[Sm]

2024.03.5

C1COCCOCCOCCO1.O.O.O.O.O.[Sm]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=3", "html(nores)" ]

RM1 Samarium, CCDC entry: GINPEY

[ 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 ]

[ 62, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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null

MOPAC_912/PM7_reference

Europium, CCDC entry: LAPJAN

912

1

C[C]1c2cccc(n2)C(=NCCN2[Eu+]34(N1CCN=C(C)c1nc([C]2C)ccc1)(O[C](O3)C)O[C](O4)C)C

3.1.0

CC1=NCCN2[C-](C)c3cccc(n3)C(C)=NCCN([C-](C)c3cccc1n3)[Eu]213(O[C-](C)O1)O[C-](C)O3

2024.03.5

CC1=NCCN2[C](C)C3=NC(=CC=C3)C(=NCCN([C](C)C4=CC=CC1=N4)[Eu]256(O[C](C)O5)O[C](C)O6)C

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=1.0", "html(nores)" ]

Europium, CCDC entry: LAPJAN

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 ]

[ 63, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 6, 6, 6, 6, 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 ]

[ "Eu", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "C", "C", "C", "C", "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" ]

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null

MOPAC_913/PM7_reference

RM1 Gadolinium, CCDC entry: JOPJIH01

913

-1

2

O=C1CN2CCN3CC(=O)O[Gd-]45(O1)OC(=O)CN(CC2)CC[N]5(CC3)CC(=O)O4.O

3.1.0

O.O=C1CN2CCN3CC[N+]45CCN(CC2)CC(=O)O[Gd]4(O1)(OC(=O)C3)OC(=O)C5

2024.03.5

C1CN2CC[N]34CCN5CCN1CC(=O)O[Gd]3(OC(=O)C2)(OC(=O)C5)OC(=O)C4.O

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=-1.0", "html(nores)" ]

RM1 Gadolinium, CCDC entry: JOPJIH01

[ 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 ]

[ 64, 8, 8, 8, 8, 8, 7, 7, 7, 7, 1, 1, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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null

MOPAC_914/PM7_reference

Terbium, CCDC entry: FOPPUV

914

3

1

O1CCOCCOCCOCC1.O.O.O.O.O.[Tb+3]

3.1.0

C1COCCOCCOCCO1.O.O.O.O.O.[Tb]

2024.03.5

C1COCCOCCOCCO1.O.O.O.O.O.[Tb]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=3.0", "html(nores)" ]

Terbium, CCDC entry: FOPPUV

[ 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 ]

[ 65, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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null

MOPAC_915/PM7_reference

RM1 Dysprosium, CCDC entry: YAVSOD

915

1

2

O=N(=O)O[Dy+](OC1=C[CH]NC=C1)(OC1=C[CH]NC=C1)(OC1=C[CH]NC=C1)(OC1=C[CH]NC=C1)ON(=O)=O

3.1.0

O=[N+2](=O)O[Dy](OC1=C[CH-]NC=C1)(OC1=C[CH-]NC=C1)(OC1=C[CH-]NC=C1)(OC1=C[CH-]NC=C1)O[N+2](=O)=O

2024.03.5

C1=CN[CH]C=C1O[Dy](OC2=C[CH]NC=C2)(OC3=C[CH]NC=C3)(OC4=C[CH]NC=C4)(ON(=O)=O)ON(=O)=O

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=1", "html(nores)" ]

RM1 Dysprosium, CCDC entry: YAVSOD

[ 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 ]

[ 66, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 7, 7, 7, 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 ]

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

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null

MOPAC_916/PM7_reference

RM1 Holmium, CCDC entry QOZVOQ

916

2

1

OC1CC(O)CC(C1)O.OC1CC(O)CC(C1)O.[O]N(=O)=O.O.[Ho+2]

3.1.0

O.O=[N+2](=O)[O-].OC1CC(O)CC(O)C1.OC1CC(O)CC(O)C1.[Ho]

2024.03.5

C1C(CC(CC1O)O)O.C1C(CC(CC1O)O)O.N(=O)(=O)[O].O.[Ho]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=2", "html(nores)" ]

RM1 Holmium, CCDC entry QOZVOQ

[ 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 ]

[ 67, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 1 ]

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

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

null

MOPAC_917/PM7_reference

RM1 Erbium, CCDC entry: KOZBUW

917

0

2

Nc1cccc(c1)C(=O)O[Er](OC(=O)c1cccc(c1)N)OC(=O)c1cccc(c1)N.O.O.O

3.1.0

Nc1cccc(C(=O)O[Er](OC(=O)c2cccc(N)c2)OC(=O)c2cccc(N)c2)c1.O.O.O

2024.03.5

C1=CC(=CC(=C1)C(=O)O[Er](OC(=O)C2=CC=CC(=C2)N)OC(=O)C3=CC=CC(=C3)N)N.O.O.O

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=0", "html(nores)" ]

RM1 Erbium, CCDC entry: KOZBUW

[ 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 ]

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

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null

MOPAC_918/PM7_reference

RM1 Thulium, CCDC entry: KITHAW

918

3

1

OCCOCCOCCOCCO.O.O.O.O.[Tm+3]

3.1.0

O.O.O.O.OCCOCCOCCOCCO.[Tm]

2024.03.5

C(COCCOCCOCCO)O.O.O.O.O.[Tm]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=3", "html(nores)" ]

RM1 Thulium, CCDC entry: KITHAW

[ 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 ]

[ 69, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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null

MOPAC_919/PM7_reference

RM1 Ytterbium, CCDC entry: KOLGIB

919

-2

2

O=C1CN2CCN3CC(=O)O[Yb-2]4(O1)(OC(=O)CN(CC2)CC(=O)O4)OC(=O)C3.O

3.1.0

O.O=C1CN2CCN3CC(=O)O[Yb]4(O1)(OC(=O)C3)OC(=O)CN(CC2)CC(=O)O4

2024.03.5

C1CN2CC(=O)O[Yb]34(OC(=O)CN1CCN(CC(=O)O3)CC(=O)O4)OC(=O)C2.O

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=-2", "html(nores)" ]

RM1 Ytterbium, CCDC entry: KOLGIB

[ 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 ]

[ 70, 8, 8, 8, 8, 8, 8, 7, 7, 7, 1, 1, 6, 6, 8, 8, 8, 8, 8, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6 ]

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

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null

MOPAC_920/PM7_reference

RM1 Lutetium, CCDC entry: RADROD

920

0

1

[O]N1O[Lu]23(O1)(N1C=CC=c4c1c1N3C=CC=c1cc4)N1C=CC=c3c1c1N2C=CC=c1cc3.[O]N(=O)=O.[O]N(=O)=O

3.1.0

O=[N+2](=O)[O-].O=[N+2](=O)[O-].[O-]N1O[Lu]23(O1)(N1C=CC=c4ccc5c(c41)N2C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4

2024.03.5

C1=CN2C3=C4C(=CC=CN4[Lu]256(N7C=CC=C8C=CC9=CC=CN5C9=C87)ON([O])O6)C=CC3=C1.N(=O)(=O)[O].N(=O)(=O)[O]

20240905

[ "RM1", "1SCF", "gradients", "CHARGE=0", "html(nores)" ]

RM1 Lutetium, CCDC entry: RADROD

[ 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 ]

[ 71, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 6, 6, 6, 6, 7, 8, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0.26429998874664307, 0.0502999983727932, -0.15109999477863312, 2.6672000885009766, 0.06700000166893005, 0.13529999554157257, 0.9959999918937683, 2.275099992752075, 0.3978999853134155, 1.221500039100647, 0.3953000009059906, -2.344899892807007, 0.5259000062942505, -2.0699000358581543, -1.2568000555038452, 0.6312000155448914, 0.33160001039505005, 2.25, 0.954200029373169, -1.6471999883651733, 1.47160005569458, -1.5699000358581543, -1.2281999588012695, 0.805899977684021, -1.6759999990463257, 0.9199000000953674, 1.0302000045776367, -1.5319000482559204, -0.39989998936653137, -1.746399998664856, -1.0684000253677368, 1.6717000007629395, -1.4035999774932861, 3.216099977493286, 1.2740999460220337, 0.5403000116348267, 4.580599784851074, 1.4071999788284302, 0.8287000060081482, 5.414000034332275, 0.271699994802475, 0.6913999915122986, 4.864799976348877, -0.9223999977111816, 0.29919999837875366, 3.4744999408721924, -0.9973999857902527, 0.03660000115633011, 5.0945000648498535, 2.664299964904785, 1.2777999639511108, 2.3424999713897705, 2.4163999557495117, 0.7056000232696533, 2.8691000938415527, 3.6159000396728516, 1.1937999725341797, 1.9816999435424805, 4.696400165557861, 1.4279999732971191, 0.6464999914169312, 4.535299777984619, 1.1714999675750732, 0.16910000145435333, 3.3006999492645264, 0.652899980545044, 4.270199775695801, 3.723599910736084, 1.4615999460220337, 0.8565999865531921, -0.9004999995231628, 2.506200075149536, 1.000599980354309, -1.3140000104904175, 3.6106998920440674, -2.13919997215271, -0.22669999301433563, 1.371999979019165, -3.0445001125335693, -0.35089999437332153, 2.1277999877929688, 6.485599994659424, 0.353300005197525, 0.9089000225067139, 5.473700046539307, -1.82669997215271, 0.1965000033378601, 3.0055999755859375, -1.9562000036239624, -0.25, 6.168000221252441, 2.7446999549865723, 1.4823999404907227, 2.3703999519348145, 5.643099784851074, 1.8214000463485718, -0.07590000331401825, 5.336900234222412, 1.3631000518798828, -0.9143000245094299, 3.1772000789642334, 0.446399986743927, 4.6585001945495605, 4.682000160217285, 1.8243000507354736, 1.3451000452041626, -0.739799976348877, -3.1310999393463135, 1.794700026512146, -0.6757000088691711, -4.456500053405762, 2.1303999423980713, 0.5889000296592712, -4.995800018310547, 1.9925999641418457, 1.7101999521255493, -4.218100070953369, 1.521399974822998, 1.5822999477386475, -2.8877999782562256, 1.3738000392913818, 2.4742000102996826, -2.25219988822937, 2.226300001144409, 2.7077999114990234, -4.604499816894531, 2.4863998889923096, 0.6622999906539917, -6.030300140380859, 1.878499984741211, -1.8705999851226807, -5.238699913024902, 1.492300033569336, -3.063199996948242, -4.724899768829346, 1.0056999921798706, -3.15910005569458, -3.3831000328063965, 0.9595000147819519, -2.0195000171661377, -2.574700117111206, -1.9115999937057495, 0.8166999816894531, -1.8509000539779663, -2.9314000606536865, 1.1339999437332153, -2.370699882507324, 0.06469999998807907, -3.234999895095825, -0.7770000100135803, 0.06769999861717224, -4.420300006866455, -1.5621000528335571, 0.5436999797821045, -4.3867998123168945, -2.845400094985962, 0.5615000128746033, -5.291600227355957, -3.4642999172210693, -0.32249999046325684, -5.343400001525879, -1.118399977684021, -0.32269999384880066, -3.2683000564575195, 0.26249998807907104, 1.5384000539779663, -3.9772000312805176, -5.327899932861328, 2.2495999336242676, -1.7944999933242798, -6.2667999267578125 ]

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

null

MOPAC_921/PM7_reference

Re(CO)5Br (FOWTOA)

921

0

1

[O][C][Re]([C][O])([C][O])([C][O])([C][O])Br

3.1.0

[O-][C-2][Re](Br)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])Br

20240905

[ "UHF", "PM7" ]

Re(CO)5Br (FOWTOA) H=-132.2 HR=PW91D

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

[ 75, 35, 6, 6, 8, 6, 6, 6, 8, 8, 8, 8 ]

[ "Re", "Br", "C", "C", "O", "C", "C", "C", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.515000104904175, 0, 0, -0.06030000001192093, 0, -1.9831000566482544, -1.9129999876022339, 0.002400000113993883, 0.002300000051036477, -0.049300000071525574, 3.1198999881744385, 0.09350000321865082, -0.012000000104308128, 1.9713000059127808, 0.04989999905228615, -0.01679999940097332, -1.971500039100647, -0.040800001472234726, -0.05829999968409538, 0.0035000001080334187, 1.9823999404907227, -0.051500000059604645, -3.120699882507324, -0.06069999933242798, -0.11249999701976776, 0.012400000356137753, 3.1291000843048096, -0.1120000034570694, 0.0024999999441206455, -3.130000114440918, -3.0683999061584473, 0.00430000014603138, 0.00419999985024333 ]

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

-553.1248

null

PW91D

kJ/mol

null

-494.753816

kJ/mol

MOPAC_922/PM7_reference

Re(CO)5Cl (FOHCAG)

922

0

1

[O][C][Re]([C][O])([C][O])([C][O])([C][O])Cl

3.1.0

[O-][C-2][Re](Cl)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])Cl

20240905

[ "UHF", "PM7" ]

Re(CO)5Cl (FOHCAG) H=-139.9 HR=PW91D

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

[ 75, 17, 6, 6, 8, 6, 6, 6, 8, 8, 8, 8 ]

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

[ 0, 0, 0, 2.443700075149536, 0, 0, -0.911300003528595, 0, -1.7476999759674072, -1.4838000535964966, -0.9093000292778015, 0.7172999978065491, -1.405500054359436, 2.682800054550171, 0.75, -0.8737000226974487, 1.704800009727478, 0.46630001068115234, 0.7272999882698059, -1.820099949836731, -0.48100000619888306, 0.7508000135421753, -0.013799999840557575, 1.8766000270843506, 1.1023999452590942, -2.8629000186920166, -0.7688999772071838, 1.139799952507019, -0.007899999618530273, 2.9532999992370605, -2.396399974822998, -1.4702999591827393, 1.156499981880188, -1.4673000574111938, -0.01600000075995922, -2.7525999546051025 ]

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

-585.3416

null

PW91D

kJ/mol

null

-551.970016

kJ/mol

MOPAC_923/PM7_reference

Re(CO)6(+) (FUZJOZ)

923

1

[O][C][Re+]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

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

Re(CO)6(+) (FUZJOZ) H=16.6 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 6, 8 ]

[ "Re", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "C", "O" ]

[ 0, 0, 0, 1.954800009727478, 0, 0, 0.006899999920278788, 0, -1.9545999765396118, 0.0017000000225380063, -1.9545999765396118, -0.009499999694526196, -0.007400000002235174, 0.006800000090152025, 1.9543999433517456, -0.002300000051036477, 1.9545999765396118, 0.007600000128149986, 3.098900079727173, 0.0008999999845400453, 0.0031999999191612005, 0.00800000037997961, 0.005900000222027302, -3.09879994392395, 0.002099999925121665, -3.0987000465393066, -0.010099999606609344, -0.008799999952316284, 0.010099999606609344, 3.098599910736084, -0.004000000189989805, 3.09879994392395, 0.003700000001117587, -1.9544999599456787, 0.0007999999797903001, 0.0012000000569969416, -3.0987000465393066, 0.000699999975040555, 0.0013000000035390258 ]

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

69.4544

null

PW91D

kJ/mol

null

224.751928

kJ/mol

MOPAC_924/PM7_reference

Re(Cp)(CO)3 (COCPRE)

924

0

1

[O][C][Re]1([C][O])([C][O])C2C=CC1[CH]2

3.1.0

[O-][C-2][Re]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Re]2([C][O])([C][O])[C][O]

20240905

[ "UHF", "PM7" ]

Re(Cp)(CO)3 (COCPRE) H=-18.8 HR=PW91D

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

[ 75, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 1.9013999700546265, 0, 0, -0.18019999563694, 0, -1.8942999839782715, -0.46239998936653137, -0.5870000123977661, 2.281399965286255, 0.35420000553131104, -1.816499948501587, -0.3912999927997589, 3.053499937057495, 0.01850000023841858, 0.09709999710321426, -0.385699987411499, 0.01860000006854534, -3.031899929046631, 0.5993000268936157, -2.914900064468384, -0.6624000072479248, 0.2596000134944916, -0.9477999806404114, 2.9858999252319336, -0.519599974155426, 1.6160000562667847, 2.5596001148223877, -2.508500099182129, 1.6054999828338623, 0.7678999900817871, -2.9923999309539795, -0.9649999737739563, 0.04580000042915344, -1.1721999645233154, -2.49429988861084, 1.309499979019165, -0.8648999929428101, 0.7287999987602234, 2.064300060272217, -2.222599983215332, -0.5957000255584717, 0.692300021648407, -1.1799999475479126, -1.4148000478744507, 1.3122999668121338, -1.9745999574661255, 0.7228999733924866, 1.0645999908447266 ]

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

-78.6592

null

PW91D

kJ/mol

null

-40.078536

kJ/mol

MOPAC_925/PM7_reference

Re(I)(CO)3)N2Br (BATYAW)

925

0

1

[O][C][Re]([NH](C)C)([NH](C)C)([C][O])([C][O])Br

3.1.0

C[NH+](C)[Re](Br)([C-2][O-])([C-2][O-])([C-2][O-])[NH+](C)C

2024.03.5

C[NH](C)[Re]([C][O])([C][O])([C][O])([NH](C)C)Br

20240905

[ "UHF", "PM7" ]

Re(I)(CO)3)N2Br (BATYAW) H=-96.6 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 ]

[ 75, 35, 6, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8 ]

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

[ 0, 0, 0, 2.6033999919891357, 0, 0, -1.8839000463485718, 0, -0.00009999999747378752, 0.6046000123023987, -1.4521000385284424, -1.7446999549865723, 0.595300018787384, 1.8779000043869019, -1.285599946975708, -0.3154999911785126, -1.5293999910354614, 1.0641000270843506, -0.32339999079704285, 1.1801999807357788, 1.4428999423980713, 0.9771000146865845, -2.817500114440918, -1.2869999408721924, -0.5527999997138977, -1.5336999893188477, -2.676500082015991, 0.9692999720573425, 3.0631000995635986, -0.4683000147342682, -0.5591999888420105, 2.2163000106811523, -2.161099910736084, 1.4114999771118164, -1.0456000566482544, -2.246500015258789, 1.402999997138977, 1.6240999698638916, -1.8782000541687012, 0.12370000034570694, -3.3185999393463135, -0.8015000224113464, 1.3281999826431274, -3.468100070953369, -2.1015000343322754, 1.7980999946594238, -2.748800039291382, -0.5455999970436096, -0.33959999680519104, -2.109499931335449, -3.589900016784668, -1.4176000356674194, -2.0072999000549316, -2.1805999279022217, -0.8539999723434448, -0.5200999975204468, -2.991499900817871, 0.11680000275373459, 3.4086999893188477, 0.13910000026226044, 1.791599988937378, 2.7909998893737793, 0.22339999675750732, 1.319599986076355, 3.914799928665161, -1.0694999694824219, -0.866599977016449, 1.327299952507019, -2.737299919128418, -0.3441999852657318, 3.022900104522705, -2.878000020980835, -1.4229999780654907, 2.5388998985290527, -1.5539000034332275, -3.0469000339508057, -0.00430000014603138, -0.016699999570846558, -0.526199996471405, -2.4742000102996826, 1.704300045967102, -0.5421000123023987, 1.9191999435424805, 2.3101999759674072 ]

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

-404.1744

null

PW91D

kJ/mol

null

-327.385448

kJ/mol

MOPAC_926/PM7_reference

Re(III)(Cp)2(+) (DAXJIV)

926

1

C1=CC(C=C1)[Re+]C1C=CC=C1

3.1.0

C1=CC([Re]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Re]C2C=CC=C2

20240905

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

Re(III)(Cp)2(+) (DAXJIV) H=338.0 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.18969988822937, 0, 0, 1.7920000553131104, 0, 1.4043999910354614, 1.055899977684021, -1.2002999782562256, 1.642199993133545, 1.0576000213623047, -1.9895000457763672, 0.41990000009536743, 1.8050999641418457, -1.2826999425888062, -0.5706999897956848, 2.8196001052856445, 0.741100013256073, -0.4763999879360199, 2.020900011062622, 0.777899980545044, 2.124300003051758, 0.6751999855041504, -1.531000018119812, 2.598900079727173, 0.6754000186920166, -2.9967000484466553, 0.325300008058548, 2.0353000164031982, -1.6216000318527222, -1.5751999616622925, -2.0697999000549316, 0.6107000112533569, -0.37139999866485596, -1.9326000213623047, 0.5375000238418579, 1.079300045967102, -1.6105999946594238, -0.8131999969482422, 1.4128999710083008, -1.6262999773025513, -1.603600025177002, 0.1915999948978424, -1.9670000076293945, -0.7437000274658203, -0.896399974822998, -2.3780999183654785, 1.4843000173568726, -0.9325000047683716, -2.053499937057495, 1.367300033569336, 1.766800045967102, -1.5045000314712524, -1.2102999687194824, 2.413300037384033, -1.5303000211715698, -2.6796000003814697, 0.14190000295639038, -2.109600067138672, -1.0318000316619873, -1.9325000047683716 ]

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

1,414.192

null

PW91D

kJ/mol

null

1,341.072416

kJ/mol

MOPAC_927/PM7_reference

Re(III)(Cp)2Cl (JIPVAF)

927

0

1

C1=C[CH]C([CH]1)[Re]C1C=CC=C1.[Cl]

3.1.0

C1=CC([Re]C2[CH-]C=C[CH-]2)C=C1.[Cl-]

2024.03.5

C1=C[CH]C([CH]1)[Re]C2C=CC=C2.[Cl]

20240905

[ "UHF", "PM7" ]

Re(III)(Cp)2Cl (JIPVAF) H=137.4 HR=PW91D

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

[ 75, 17, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.346400022506714, 0, 0, 0.13580000400543213, 0, -2.2316999435424805, 0.696399986743927, -1.263800024986267, -1.8801000118255615, -0.2736000120639801, -1.975100040435791, -1.1129000186920166, -1.5184999704360962, -1.215999960899353, -1.1510000228881836, -1.2762999534606934, 0.021400000900030136, -1.8236000537872314, -0.27390000224113464, -1.3847999572753906, 1.794800043106079, 0.6973000168800354, -0.4318000078201294, 2.2239999771118164, 0.13760000467300415, 0.8694000244140625, 2.0539000034332275, -1.2754000425338745, 0.7311999797821045, 1.6720999479293823, -1.518399953842163, -0.670199990272522, 1.534999966621399, 0.6191999912261963, 0.7764999866485596, -2.8008999824523926, 1.6957999467849731, -1.601699948310852, -2.108099937438965, -0.15610000491142273, -2.95740008354187, -0.6952000260353088, -2.4684998989105225, -1.5743999481201172, -0.8001999855041504, -1.9921000003814697, 0.7669000029563904, -2.1059000492095947, -0.15700000524520874, -2.452500104904175, 1.7940000295639038, 1.6960999965667725, -0.6553999781608582, 2.5662999153137207, 0.621399998664856, 1.805799961090088, 2.276700019836426, -1.9908000230789185, 1.527999997138977, 1.6419999599456787, -2.4690001010894775, -1.1359000205993652, 1.3521000146865845 ]

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

574.8816

null

PW91D

kJ/mol

null

466.302616

kJ/mol

MOPAC_928/PM7_reference

Re(IV)Br4N2 (BAWSEY)

928

0

2

Br[Re]1(Br)(Br)(Br)N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

Br[Re]1(Br)(Br)(Br)N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Re]2(Br)(Br)(Br)Br

20240905

[ "UHF", "PM7" ]

Re(IV)Br4N2 (BAWSEY) H=81.3 HR=PW91D

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

[ 75, 35, 35, 7, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 35, 35 ]

[ "Re", "Br", "Br", "N", "N", "C", "H", "C", "H", "C", "H", "C", "H", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "Br", "Br" ]

[ 0, 0, 0, 2.424099922180176, 0, 0, -0.41040000319480896, 0, -2.414400100708008, -2.1816999912261963, -0.3206000030040741, -0.08950000256299973, -0.2619999945163727, -2.128200054168701, -0.618399977684021, -3.0915000438690186, 0.6389999985694885, 0.1670999974012375, -2.714900016784668, 1.6439000368118286, 0.41909998655319214, -4.4695000648498535, 0.3847000002861023, 0.1242000013589859, -5.177800178527832, 1.1842000484466553, 0.33959999680519104, -4.907899856567383, -0.894599974155426, -0.1941000074148178, -5.974699974060059, -1.1237000226974487, -0.2320999950170517, -3.9686999320983887, -1.8911999464035034, -0.4690999984741211, -4.303199768066406, -2.896199941635132, -0.7217000126838684, -2.6089000701904297, -1.5784000158309937, -0.4142000079154968, -1.552899956703186, -2.5748000144958496, -0.7077000141143799, -1.8414000272750854, -3.893199920654297, -1.0598000288009644, -2.8691999912261963, -4.245100021362305, -1.12909996509552, -0.7876999974250793, -4.773200035095215, -1.3253999948501587, -0.9986000061035156, -5.808300018310547, -1.6003999710083008, 0.51910001039505, -4.315100193023682, -1.235200047492981, 1.3630000352859497, -4.974999904632568, -1.4357000589370728, 0.7490000128746033, -2.9776999950408936, -0.8766999840736389, 1.777500033378601, -2.5868000984191895, -0.7961000204086304, -0.3212999999523163, -1.3279000520706177, 2.0332999229431152, -0.02070000022649765, 2.0782999992370605, 1.2086999416351318 ]

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

340.1592

null

PW91D

kJ/mol

null

350.748904

kJ/mol

MOPAC_929/PM7_reference

Re(IV)Br6(2-) (AYOMAC)

929

-2

2

Br[Re-2](Br)(Br)(Br)(Br)Br

3.1.0

Br[Re](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Re](Br)(Br)(Br)(Br)Br

20240905

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

Re(IV)Br6(2-) (AYOMAC) H=-55.2 HR=PW91D

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

[ 75, 35, 35, 35, 35, 35, 35 ]

[ "Re", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.515700101852417, 0, 0, -2.514699935913086, 0, 0.008999999612569809, 0.002300000051036477, 2.156100034713745, -1.2043999433517456, -0.05990000069141388, 1.2181999683380127, 2.194700002670288, 0.012400000356137753, -2.1631999015808105, 1.1922999620437622, 0.06390000134706497, -1.2139999866485596, -2.1972999572753906 ]

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

-230.9568

null

PW91D

kJ/mol

null

-263.792832

kJ/mol

MOPAC_930/PM7_reference

Re(IV)Cl5C(-) (BACMIR)

930

-1

2

Cl[Re-]([C][N]C)(Cl)(Cl)(Cl)Cl

3.1.0

C[N-][C-2][Re](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

C[N][C][Re](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Re(IV)Cl5C(-) (BACMIR) H=-65.4 HR=PW91D

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

[ 75, 17, 6, 17, 17, 17, 7, 6, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.3624000549316406, 0, 0, 0.3273000121116638, 0, -2.0053999423980713, -0.11169999837875366, -1.058500051498413, 2.05049991607666, 0.07720000296831131, 2.206700086593628, -0.7860000133514404, -0.07940000295639038, -2.162899971008301, -0.9065999984741211, 0.5358999967575073, 0.001500000013038516, -3.1517999172210693, 0.791100025177002, -0.0034000000450760126, -4.537300109863281, -0.05469999834895134, 0.45339998602867126, -5.093599796295166, 1.7108999490737915, 0.5748999714851379, -4.768599987030029, 0.9305999875068665, -1.0420000553131104, -4.906599998474121, -2.2973999977111816, 0.1761000007390976, -0.48260000348091125 ]

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

-273.6336

null

PW91D

kJ/mol

null

-331.996216

kJ/mol

MOPAC_931/PM7_reference

Re(IV)Cl6(2-) (AYOLUV)

931

-2

2

Cl[Re-2](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Re](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Re](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Re(IV)Cl6(2-) (AYOLUV) H=-112.5 HR=PW91D

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

[ 75, 17, 17, 17, 17, 17, 17 ]

[ "Re", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3494999408721924, 0, 0, -2.349100112915039, 0, 0.021800000220537186, -0.03180000185966492, 2.3136000633239746, 0.4262999892234802, -0.00419999985024333, -0.3849000036716461, 2.322499990463257, 0.015699999406933784, -2.315200090408325, -0.4205000102519989, 0.023800000548362732, 0.3790999948978424, -2.3227999210357666 ]

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

-470.7

null

PW91D

kJ/mol

null

-467.482504

kJ/mol

MOPAC_932/PM7_reference

Re(IV)NCl5(-) (AKINUD)

932

-1

2

Cl[Re-](N1[CH]C=CC=C1)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Re](Cl)(Cl)(Cl)(Cl)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Re](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Re(IV)NCl5(-) (AKINUD) H=-78.4 HR=PW91D

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

[ 75, 17, 17, 17, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 17, 17 ]

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

[ 0, 0, 0, 2.3675999641418457, 0, 0, -0.043800000101327896, 0, -2.3278000354766846, 0.04439999908208847, -1.8638999462127686, 1.323699951171875, 0.09610000252723694, 2.1579999923706055, -0.6011999845504761, 1.1654000282287598, 2.9235000610351562, -0.2815999984741211, 1.992300033569336, 2.444000005722046, 0.273499995470047, 1.2324999570846558, 4.277500152587891, -0.6280999779701233, 2.108099937438965, 4.860400199890137, -0.3628000020980835, 0.16410000622272491, 4.856599807739258, -1.3079999685287476, 0.1915999948978424, 5.907400131225586, -1.5851999521255493, -0.9413999915122986, 4.071599960327148, -1.624899983406067, -1.7937999963760376, 4.491700172424316, -2.1482999324798584, -0.9455000162124634, 2.7214999198913574, -1.2577999830245972, -1.811400055885315, 2.0780999660491943, -1.5009000301361084, -0.2142000049352646, 1.2892999649047852, 1.9220000505447388, -2.3624000549316406, 0.010599999688565731, -0.15289999544620514 ]

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

-328.0256

null

PW91D

kJ/mol

null

-332.0004

kJ/mol

MOPAC_933/PM7_reference

Re(IV)O2Cl4 (JOXLEN)

933

0

2

COCC[Re](OC)(Cl)(Cl)(Cl)Cl

3.1.0

COCC[Re](Cl)(Cl)(Cl)(Cl)OC

2024.03.5

COCC[Re](OC)(Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Re(IV)O2Cl4 (JOXLEN) H=-86.7 HR=PW91D

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

[ 75, 17, 17, 8, 6, 6, 1, 1, 1, 1, 17, 17, 8, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3278000354766846, 0, 0, 0.08780000358819962, 0, -2.302299976348877, 0.614300012588501, 2.1967999935150146, -0.6086999773979187, 0.892799973487854, 2.5596001148223877, 0.7605000138282776, 1.542199969291687, 2.6605000495910645, -1.582800030708313, 1.9731999635696411, 2.719599962234497, 0.9186000227928162, 1.0053000450134277, 2.5160999298095703, -2.533900022506714, 2.472399950027466, 2.083400011062622, -1.55239999294281, 1.728600025177002, 3.726099967956543, -1.417799949645996, -1.8193999528884888, 1.4176000356674194, -0.2793999910354614, -1.7127000093460083, -1.5260000228881836, -0.384799987077713, 0.36390000581741333, -1.384600043296814, 1.1440000534057617, 0.3255000114440918, 1.3674999475479126, 1.49399995803833, -0.013799999840557575, -2.511399984359741, 1.877500057220459, 1.0154000520706177, 0.9607999920845032, 2.2553999423980713, -0.10130000114440918, -3.352400064468384, 1.173799991607666, -0.9661999940872192, -2.2988998889923096, 2.3808999061584473, 0.800000011920929, -2.6772000789642334, 2.5971999168395996, 0.34929999709129333, 3.507499933242798, 0.9333000183105469, -0.5756999850273132, 1.611799955368042, 2.0820000171661377 ]

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

-362.7528

null

PW91D

kJ/mol

null

-339.117384

kJ/mol

MOPAC_934/PM7_reference

Re(V)(Cp)2Br2(+) (CPBRRE)

934

1

C1=CC(C=C1)[Re+]C1C=CC=C1.[Br].[Br]

3.1.0

Br.Br.C1=CC([Re]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Re]C2C=CC=C2.[Br].[Br]

20240905

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

Re(V)(Cp)2Br2(+) (CPBRRE) H=284.8 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 ]

[ 75, 35, 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Re", "Br", "Br", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.4198999404907227, 0, 0, -0.8992999792098999, 0, -2.246799945831299, 0.20059999823570251, -2.305999994277954, -0.26159998774528503, 0.1858000010251999, 2.305500030517578, -0.27250000834465027, 0.7091000080108643, 1.9955999851226807, 1.0300999879837036, -1.204699993133545, -2.0053000450134277, -0.2858000099658966, -1.218500018119812, 1.9987000226974487, -0.27889999747276306, -0.3319000005722046, 1.3773000240325928, 1.7868000268936157, -1.542799949645996, -1.3824000358581543, 0.9531999826431274, -1.5389000177383423, 1.378999948501587, 0.9664000272750854, 0.7567999958992004, -2.7936999797821045, -1.0555000305175781, 1.6815999746322632, -2.2669999599456787, 1.4347000122070312, -0.31459999084472656, -1.1002000570297241, 2.8334999084472656, 0.7310000061988831, 2.7923998832702637, -1.0744999647140503, 1.6857000589370728, 2.282099962234497, 1.407099962234497, -1.9035999774932861, -2.3008999824523926, -1.061900019645691, -1.9279999732971191, 2.285900115966797, -1.0484999418258667, -0.2867000102996826, 1.107800006866455, 2.8327999114990234, -2.537100076675415, -1.1150000095367432, 1.2827999591827393, -2.527600049972534, 1.107300043106079, 1.3087999820709229, 0.7075999975204468, -1.9879000186920166, 1.0456000566482544, -0.3456000089645386, -1.3722000122070312, 1.787500023841858 ]

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

1,191.6032

null

PW91D

kJ/mol

null

1,166.95944

kJ/mol

MOPAC_935/PM7_reference

Re(V)2F11(-) (FUZJOZ)

935

-1

1

F[Re-](F)(F)(F)(F)F.F[Re](F)(F)(F)F

3.1.0

F[Re](F)(F)(F)(F)F.F[Re](F)(F)(F)F

2024.03.5

F[Re](F)(F)(F)F.F[Re](F)(F)(F)(F)F

20240905

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

Re(V)2F11(-) (FUZJOZ) H=-565.0 HR=PW91D

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

[ 75, 9, 9, 9, 9, 9, 9, 75, 9, 9, 9, 9, 9 ]

[ "Re", "F", "F", "F", "F", "F", "F", "Re", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.069000005722046, 0, 0, 0.2410999983549118, 0, -1.875, 0.7269999980926514, -1.8091000318527222, -0.12129999697208405, -1.187600016593933, 0.9807999730110168, 1.0960999727249146, 0.35409998893737793, 1.8107000589370728, -0.4196000099182129, -1.632699966430664, -0.965399980545044, 0.02759999968111515, 2.813699960708618, -1.5994999408721924, 1.0878000259399414, 2.61080002784729, -2.878000020980835, 2.4735000133514404, 1.2359000444412231, -0.8181999921798706, 1.9306999444961548, 3.4235999584198, -3.2479000091552734, 0.3903000056743622, 4.3180999755859375, -1.1437000036239624, 0.03519999980926514, 3.70740008354187, -0.26510000228881836, 2.0861001014709473 ]

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

-2,363.96

null

PW91D

kJ/mol

null

-2,350.207192

kJ/mol

MOPAC_936/PM7_reference

Re(V)Br3N2O (BAWSAU)

936

0

1

[O][Re]1(Br)(Br)(Br)N2C=CC=CC2=C2N1C=CC=C2

3.1.0

[O-][Re]1(Br)(Br)(Br)N2C=CC=CC2=C2C=CC=CN21

2024.03.5

C1=CC2=C3C=CC=CN3[Re](N2C=C1)([O])(Br)(Br)Br

20240905

[ "UHF", "PM7" ]

Re(V)Br3N2O (BAWSAU) H=46.5 HR=PW91D

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

[ 75, 35, 35, 8, 7, 6, 6, 1, 6, 1, 6, 1, 6, 1, 7, 6, 6, 1, 6, 1, 6, 1, 6, 1, 35 ]

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

[ 0, 0, 0, 2.4811999797821045, 0, 0, -0.14319999516010284, 0, -2.4265999794006348, -0.4869999885559082, 1.5958000421524048, 0.2583000063896179, 0.6787999868392944, -2.188999891281128, -0.053700000047683716, 0.949999988079071, -2.7476000785827637, 1.1669000387191772, 1.3906999826431274, -4.0644001960754395, 1.2970999479293823, 1.6043000221252441, -4.492300033569336, 2.2746999263763428, 1.5601999759674072, -4.841100215911865, 0.147599995136261, 1.9055999517440796, -5.873300075531006, 0.23029999434947968, 1.2822999954223633, -4.280600070953369, -1.090399980545044, 1.4000999927520752, -4.855000019073486, -2.009200096130371, 0.8427000045776367, -2.9489998817443848, -1.1533000469207764, 0.6164000034332275, -2.49429988861084, -2.132200002670288, 0.3156000077724457, -0.607200026512146, 2.0604000091552734, 0.7448999881744385, -1.870300054550171, 2.338200092315674, 0.9674999713897705, -2.2834999561309814, 3.6552999019622803, 1.3109999895095825, -3.2936999797821045, 3.8740999698638916, 0.7437999844551086, -1.382099986076355, 4.696300029754639, 0.9125999808311462, -1.6881999969482422, 5.730599880218506, 0.3046000003814697, -0.09369999915361404, 4.403500080108643, 0.12219999730587006, 0.6291999816894531, 5.198500156402588, 0.09839999675750732, 0.266400009393692, 3.0678000450134277, -0.2492000013589859, 1.278499960899353, 2.7939999103546143, -2.019700050354004, -1.4085999727249146, 0.28850001096725464 ]

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

194.556

null

PW91D

kJ/mol

null

227.75604

kJ/mol

MOPAC_937/PM7_reference

Re(V)Br6(-) (COJYAB)

937

-1

1

Br[Re-](Br)(Br)(Br)(Br)Br

3.1.0

Br[Re](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Re](Br)(Br)(Br)(Br)Br

20240905

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

Re(V)Br6(-) (COJYAB) H=-36.9 HR=PW91D

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

[ 75, 35, 35, 35, 35, 35, 35 ]

[ "Re", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.4498000144958496, 0, 0, 0.017100000753998756, 0, -2.450700044631958, -0.004699999932199717, -2.396899938583374, -0.003000000026077032, -2.4491000175476074, -0.008899999782443047, -0.019899999722838402, 0.006599999964237213, 2.3963000774383545, 0.012500000186264515, -0.016899999231100082, 0.004699999932199717, 2.447999954223633 ]

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

-154.3896

null

PW91D

kJ/mol

null

-204.72312

kJ/mol

MOPAC_938/PM7_reference

Re(V)N4O2(+) (DXENRD)

938

1

[O][Re+]12([O])([NH2]CC[NH2]2)[NH2]CC[NH2]1

3.1.0

[O-][Re]12([O-])([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2

2024.03.5

C1C[NH2][Re]2([NH2]1)([NH2]CC[NH2]2)([O])[O]

20240905

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

Re(V)N4O2(+) (DXENRD) H=93.3 HR=PW91D

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

[ 75, 8, 7, 7, 6, 6, 8, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7136000394821167, 0, 0, -0.02630000002682209, 0, -2.2425999641418457, 0.018699999898672104, -2.210400104522705, -0.38350000977516174, -0.36660000681877136, -2.4103000164031982, -1.8217999935150146, 0.3799000084400177, -1.378000020980835, -2.682300090789795, -1.7137000560760498, 0.0032999999821186066, -0.005799999926239252, 0.022199999541044235, -0.002400000113993883, 2.2434000968933105, -0.026100000366568565, 2.2091000080108643, 0.3862999975681305, -0.36010000109672546, 1.3804999589920044, 2.6891000270843506, 0.38499999046325684, 2.404900074005127, 1.8178999423980713, 0.607200026512146, 0.690500020980835, -2.662899971008301, -0.9790999889373779, 0.2125999927520752, -2.575900077819824, 0.965399980545044, -2.583400011062622, -0.21539999544620514, -0.13830000162124634, -3.440500020980835, -2.1744000911712646, -1.4752999544143677, -2.2834999561309814, -1.9164999723434448, 1.4886000156402588, -1.4794000387191772, -2.5587000846862793, 0.1680999994277954, -1.5506000518798828, -3.760499954223633, -0.6290000081062317, -2.735599994659424, 0.21619999408721924, 0.9692999720573425, -0.2337000072002411, 2.5799999237060547, 0.6057999730110168, 2.7418999671936035, -0.22339999675750732, -0.1281999945640564, 1.5503000020980835, 3.7639000415802, -1.4688999652862549, 1.4970999956130981, 2.584199905395508, 1.4938000440597534, 2.26419997215271, 1.8931000232696533, 0.17589999735355377, 3.4375998973846436, 2.1742000579833984, -0.6255999803543091, -0.6827999949455261, 2.658799886703491, -0.9789999723434448, 2.574700117111206, 0.23729999363422394 ]

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

390.3672

null

PW91D

kJ/mol

null

430.872504

kJ/mol

MOPAC_939/PM7_reference

Re(V)O2Cl4(-) (FOAMDS10)

939

-1

1

[O][Re-](Cl)(Cl)(Cl)Cl.O

3.1.0

O.[O-][Re](Cl)(Cl)(Cl)Cl

2024.03.5

O.[O][Re](Cl)(Cl)(Cl)Cl

20240905

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

Re(V)O2Cl4(-) (FOAMDS10) H=-180.2 HR=PW91D

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

[ 75, 8, 17, 8, 1, 1, 17, 17, 17 ]

[ "Re", "O", "Cl", "O", "H", "H", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.6797000169754028, 0, 0, -0.7483000159263611, 0, -2.259500026702881, -2.4837000370025635, -0.1396999955177307, -0.007699999958276749, -2.865799903869629, -0.595300018787384, 0.7555999755859375, -2.8659000396728516, -0.5443000197410583, -0.7997999787330627, -0.6848999857902527, 2.262500047683716, 0.023399999365210533, -0.6929000020027161, -2.288800001144409, -0.020999999716877937, -0.7451000213623047, -0.04600000008940697, 2.257200002670288 ]

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

-753.9568

null

PW91D

kJ/mol

null

-731.547296

kJ/mol

MOPAC_940/PM7_reference

Re(V)O5(-) (HEFYAS)

940

-1

1

[O][Re-]12(Oc3c(O2)cccc3)Oc2c(O1)cccc2

3.1.0

[O-][Re]12(Oc3ccccc3O1)Oc1ccccc1O2

2024.03.5

C1=CC=C2C(=C1)O[Re]3([O])(O2)OC4=CC=CC=C4O3

20240905

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

Re(V)O5(-) (HEFYAS) H=-149.4 HR=PW91D

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

[ 75, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.701300024986267, 0, 0, -0.8860999941825867, 0, -1.8322999477386475, -0.883899986743927, -1.8313000202178955, -0.07810000330209732, -1.3250999450683594, 1.2125999927520752, -2.1549999713897705, -1.777500033378601, 1.5281000137329102, -3.422800064086914, -2.2411000728607178, 2.8310999870300293, -3.6726999282836914, -1.315600037574768, -2.2090001106262207, 1.1210999488830566, -1.7634999752044678, -3.490799903869629, 1.3813999891281128, -2.2174999713897705, -3.80049991607666, 2.674799919128418, -0.8902999758720398, 1.8285000324249268, 0.07880000025033951, -0.8838000297546387, -0.003700000001117587, 1.8336999416351318, -1.3291000127792358, 2.202899932861328, -1.1188000440597534, -2.247499942779541, 3.787600040435791, -2.6703999042510986, -1.3154000043869019, -1.2187000513076782, 2.1572999954223633, -2.218400001525879, -2.8433001041412354, 3.676300048828125, -1.7884000539779663, 3.4809999465942383, -1.378000020980835, -1.763800024986267, -1.5371999740600586, 3.425800085067749, -1.777899980545044, 0.7764000296592712, -4.201700210571289, -2.597399950027466, 3.0810000896453857, -4.664999961853027, -1.7674000263214111, -4.235000133514404, 0.5953999757766724, -2.57069993019104, -4.803899765014648, 2.8814001083374023, -2.609999895095825, 4.787899971008301, -2.8757998943328857, -2.5725998878479004, -3.095099925994873, 4.668900012969971, -1.7954000234603882, 4.225200176239014, -0.5918999910354614, -1.7661000490188599, -0.7864999771118164, 4.205699920654297 ]

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

-625.0896

null

PW91D

kJ/mol

null

-473.030488

kJ/mol

MOPAC_941/PM7_reference

Re(VI)(Me)4O (MOTVIA)

941

0

2

C[Re]([O])(C)(C)C

3.1.0

C[Re](C)(C)(C)[O-]

2024.03.5

C[Re](C)(C)(C)[O]

20240905

[ "UHF", "PM7" ]

Re(VI)(Me)4O (MOTVIA) H=59.1 HR=PW91D

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

[ 75, 8, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.69159996509552, 0, 0, -0.7904000282287598, 0, -1.8896000385284424, -0.791100025177002, 1.88919997215271, -0.00039999998989515007, -1.8759000301361084, 0.005499999970197678, -1.8802000284194946, -0.48190000653266907, -0.8712000250816345, -2.4644999504089355, -0.47110000252723694, 0.8651000261306763, -2.4677000045776367, -1.8766000270843506, 1.8788000345230103, -0.007699999958276749, -0.4731000065803528, 2.466599941253662, -0.866599977016449, -0.482699990272522, 2.465399980545044, 0.869700014591217, -0.7896999716758728, -0.0003000000142492354, 1.889799952507019, -1.8752000331878662, -0.0008999999845400453, 1.8806999921798706, -0.4771000146865845, 0.8684999942779541, 2.466099977493286, -0.47429999709129333, -0.8676000237464905, 2.466399908065796, -0.7904000282287598, -1.8895000219345093, 0.0003000000142492354, -1.8760000467300415, -1.8794000148773193, 0.004999999888241291, -0.47440001368522644, -2.4660000801086426, 0.8677999973297119, -0.4796000123023987, -2.4665000438690186, -0.868399977684021 ]

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

247.2744

null

PW91D

kJ/mol

null

261.508368

kJ/mol

MOPAC_942/PM7_reference

Re(VI)C2O2 (FOHYEG)

942

0

2

Cc1cc(C)cc(c1[Re](c1c(C)cc(cc1C)C)([O])[O])C

3.1.0

Cc1cc(C)c([Re]([O-])([O-])c2c(C)cc(C)cc2C)c(C)c1

2024.03.5

CC1=CC(=C(C(=C1)C)[Re](C2=C(C)C=C(C)C=C2C)([O])[O])C

20240905

[ "UHF", "PM7" ]

Re(VI)C2O2 (FOHYEG) H=33.8 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 75, 8, 8, 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, 6 ]

[ "Re", "O", "O", "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", "C" ]

[ 0, 0, 0, 1.7002999782562256, 0, 0, -0.7806000113487244, 0, -1.5104999542236328, -0.7192999720573425, 1.4345999956130981, 1.101099967956543, -2.250499963760376, 3.2883999347686768, 1.4438999891281128, -1.7783000469207764, 3.455899953842163, 2.749000072479248, -0.7325999736785889, 2.649899959564209, 3.206399917602539, -0.20069999992847443, 1.6536999940872192, 2.387399911880493, -2.194200038909912, 2.2630999088287354, -0.7975999712944031, -2.3642001152038574, 4.506100177764893, 3.628000020980835, 0.9241999983787537, 0.8375999927520752, 2.9291999340057373, -0.6486999988555908, -1.4294999837875366, 1.1496000289916992, 0.23919999599456787, -2.2952001094818115, 1.8121000528335571, -2.0299999713897705, -1.6434999704360962, 1.2858999967575073, -0.2498999983072281, -3.267400026321411, 2.6865999698638916, 1.7135000228881836, -2.2639000415802, 1.5816999673843384, -2.512700080871582, -2.628000020980835, 2.1473000049591064, -3.027899980545044, -0.8334000110626221, 0.5289000272750854, -1.6253000497817993, -3.4293999671936035, 2.871999979019165, -2.1454999446868896, -4.445899963378906, 3.828399896621704, -3.0343000888824463, 3.9435999393463135, 1.0746999979019165, -0.3402999937534332, 2.800800085067749, 4.208000183105469, -2.661400079727173, 1.3091000318527222, -1.0901000499725342, -1.3811999559402466, 2.447000026702881, -1.5192999839782715, -2.950700044631958, 3.0332000255584717, -1.003100037574768, -3.448699951171875, 4.609799861907959, 3.4814999103546143, -1.912500023841858, 5.48799991607666, 3.4158999919891357, -2.202899932861328, 4.299699783325195, 4.695099830627441, 0.6115000247955322, -0.19709999859333038, 3.147200107574463, 1.8106000423431396, 0.8273000121116638, 2.2715001106262207, 1.2955000400543213, 1.2299000024795532, 3.8884999752044678, 0.439300000667572, -3.914299964904785, 3.2218000888824463, 1.9778000116348267, -2.4207000732421875, 0.5231999754905701, 2.195499897003174, -1.3215999603271484, 1.8883999586105347, 2.2392001152038574, -3.0543999671936035, 2.1356000900268555, -3.5822999477386475, -2.774399995803833, 2.2669999599456787, -4.051000118255615, -1.223099946975708, 0.6432999968528748, -2.8499999046325684, -0.8317999839782715, -0.5602999925613403, -3.077199935913086, 0.20419999957084656, 0.8992999792098999, -3.0648999214172363, -4.92549991607666, 3.46370005607605, -1.4220000505447388, -5.248199939727783, 4.027299880981445, -2.3859000205993652, -3.9786999225616455, 4.796800136566162, -1.7129000425338745, 2.3027000427246094, 0.6147000193595886 ]

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

141.4192

null

PW91D

kJ/mol

null

62.785104

kJ/mol

MOPAC_943/PM7_reference

Re(VI)S3N3 (KEKMAO)

943

0

2

c1ccc2c(c1)S[Re]13(N2)(Nc2c(S3)cccc2)Nc2c(S1)cccc2

3.1.0

c1ccc2c(c1)N[Re]13(Nc4ccccc4S1)(Nc1ccccc1S3)S2

2024.03.5

C1=CC2=C(C=C1)S[Re]34(N2)(NC5=C(C=CC=C5)S3)NC6=C(C=CC=C6)S4

20240905

[ "UHF", "PM7" ]

Re(VI)S3N3 (KEKMAO) H=149.6 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 ]

[ 75, 16, 7, 16, 7, 7, 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, 16 ]

[ "Re", "S", "N", "S", "N", "N", "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", "S" ]

[ 0, 0, 0, 2.150099992752075, 0, 0, 0.32010000944137573, 0, -1.9625999927520752, -0.19280000030994415, 2.3531999588012695, 0.2687999904155731, -0.3257000148296356, -1.9462000131607056, 0.0340999998152256, -1.8980000019073486, 0.19509999454021454, -0.5806000232696533, 2.7135000228881836, 0.06159999966621399, -1.6425000429153442, 4.015699863433838, 0.11630000174045563, -2.1045000553131104, 4.240200042724609, 0.11299999803304672, -3.4834001064300537, 3.1679999828338623, 0.053700000047683716, -4.3730998039245605, 1.8532999753952026, 0.002099999925121665, -3.91129994392395, 1.61489999294281, 0.011300000362098217, -2.535099983215332, -1.6344000101089478, -1.7547999620437622, 2.040299892425537, -2.589900016784668, -2.231100082397461, 2.9277000427246094, -3.2021000385284424, -3.461199998855591, 2.68530011177063, -2.857800006866455, -4.210100173950195, 1.5601999759674072, -1.9045000076293945, -3.739300012588501, 0.6603999733924866, -1.295699954032898, -2.5039000511169434, 0.897599995136261, -1.9250999689102173, 2.5227999687194824, 0.04259999841451645, -2.5975000858306885, 3.717600107192993, 0.2621999979019165, -3.96589994430542, 3.797600030899048, 0.0044999998062849045, -4.656700134277344, 2.6816000938415527, -0.4683000147342682, -3.994999885559082, 1.4766000509262085, -0.6850000023841858, -2.6217000484466553, 1.3920999765396118, -0.42320001125335693, -0.4228000044822693, 0.03519999980926514, -2.660599946975708, 0.21119999885559082, -2.6424999237060547, -0.48190000653266907, -2.4574999809265137, -0.565500020980835, -0.9668999910354614, 4.8541998863220215, 0.16300000250339508, -1.408400058746338, 5.259399890899658, 0.15889999270439148, -3.864500045776367, 3.3596999645233154, 0.050999999046325684, -5.446400165557861, 1.0307999849319458, -0.03799999877810478, -4.618800163269043, -2.865799903869629, -1.6581000089645386, 3.8153998851776123, -3.949700117111206, -3.8399999141693115, 3.38100004196167, -3.339200019836426, -5.171999931335449, 1.3835999965667725, -1.6404000520706177, -4.32859992980957, -0.2126999944448471, -2.068700075149536, 4.597700119018555, 0.633899986743927, -4.496099948883057, 4.732600212097168, 0.1745000034570694, -5.726500034332275, 2.7534000873565674, -0.6669999957084656, -4.543000221252441, 0.6108999848365784, -1.0430999994277954, -0.7928000092506409, -0.226500004529953, 2.2611000537872314 ]

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

625.9264

null

PW91D

kJ/mol

null

614.307432

kJ/mol

MOPAC_944/PM7_reference

Re(VII)N2O3Cl (FOJNEX)

944

0

1

[O][Re]1([O])([O])(Cl)N2C=CC=c3c2c2N1C=CC=c2cc3

3.1.0

[O-][Re]1([O-])([O-])(Cl)N2C=CC=c3ccc4c(c32)N1C=CC=4

2024.03.5

C1=CN2C3=C4C(=CC=CN4[Re]2([O])([O])([O])Cl)C=CC3=C1

20240905

[ "UHF", "PM7" ]

Re(VII)N2O3Cl (FOJNEX) H=-4.2 HR=PW91D

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

[ 75, 17, 8, 8, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 7, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1 ]

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

[ 0, 0, 0, 2.390399932861328, 0, 0, -1.4328999519348145, 0, -0.9319000244140625, -0.22169999778270721, 1.368399977684021, 0.9818000197410583, 0.695900022983551, 1.333400011062622, -1.691100001335144, 0.7103999853134155, 2.666599988937378, -1.6638000011444092, 1.1406999826431274, 3.4233999252319336, -2.7839999198913574, 1.5583000183105469, 2.7771999835968018, -3.9260001182556152, 1.555299997329712, 1.3593000173568726, -3.971100091934204, 1.1152000427246094, 0.6800000071525574, -2.82450008392334, 1.983299970626831, 0.5999000072479248, -5.110300064086914, 0.3725999891757965, 3.1540000438690186, -0.723800003528595, 1.1373000144958496, 4.5117998123168945, -2.7200000286102295, 1.8968000411987305, 3.337599992752075, -4.799900054931641, 2.3166000843048096, 1.1476000547409058, -5.99459981918335, -0.23330000042915344, -1.3517999649047852, 1.002500057220459, 0.6890000104904175, -1.3849999904632568, -1.6503000259399414, 1.1115000247955322, -0.7681999802589417, -2.8027000427246094, 1.9797999858856201, -0.7612000107765198, -5.089900016784668, 0.6970000267028809, -2.7167999744415283, -1.5825999975204468, 1.5477999448776245, -1.4838000535964966, -3.928499937057495, 2.3094000816345215, -1.3371000289916992, -5.957499980926514, 1.1229000091552734, -3.509000062942505, -2.6796998977661133, 0.35679998993873596, -3.1738998889923096, -0.6280999779701233, 1.5435999631881714, -2.8996999263763428, -3.8406999111175537, 1.1140999794006348, -4.59499979019165, -2.5833001136779785, 1.87909996509552, -3.4881999492645264, -4.697199821472168 ]

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

-17.5728

null

PW91D

kJ/mol

null

-170.715568

kJ/mol

MOPAC_945/PM7_reference

Re(VII)O4(-) (AMOGOY)

945

-1

1

[O][Re-]([O])([O])[O]

3.1.0

[O-][Re]([O-])([O-])[O-]

2024.03.5

[O][Re]([O])([O])[O]

20240905

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

Re(VII)O4(-) (AMOGOY) H=-154.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 75, 8, 8, 8, 8 ]

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

[ 0, 0, 0, 1.7199000120162964, 0, 0, -0.5727999806404114, 0, -1.6217000484466553, -0.5738999843597412, -1.4041999578475952, 0.8102999925613403, -0.5733000040054321, 1.4041999578475952, 0.8108000159263611 ]

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

-647.6832

null

PW91D

kJ/mol

null

-626.273672

kJ/mol

MOPAC_946/PM7_reference

Re(VII)S3O3(+) (JEMMET)

946

1

[O][Re+]12([O])([O])[S]3CC[S]2CC[S]1CC3

3.1.0

[O-][Re]12([O-])([O-])[S+]3CC[S+]1CC[S+]2CC3

2024.03.5

C1C[S]2CC[S]3CC[S]1[Re]23([O])([O])[O]

20240905

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

Re(VII)S3O3(+) (JEMMET) H=124.2 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 ]

[ 75, 16, 16, 8, 8, 6, 6, 6, 16, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.652400016784668, 0, 0, 0.6107000112533569, 0, -2.6359000205993652, -0.025599999353289604, 0.2985000014305115, 1.6654000282287598, -1.5566999912261963, 0.446399986743927, -0.5110999941825867, 0.2538999915122986, 1.6936999559402466, -3.21560001373291, 3.0562000274658203, -0.7946000099182129, -1.5744999647140503, 2.420300006866455, -0.19699999690055847, -2.8066999912261963, 0.6399999856948853, 2.5404999256134033, -0.5414000153541565, 0.01850000023841858, -1.6913000345230103, -0.10140000283718109, 3.21560001373291, 1.721500039100647, -0.002899999963119626, -0.22139999270439148, 2.6382999420166016, -2.136199951171875, 2.4289000034332275, 2.677999973297119, -0.8694000244140625, -0.5497999787330627, 1.5966999530792236, -3.997299909591675, 1.1109000444412231, 2.110300064086914, -3.784600019454956, 4.166100025177002, -0.8418999910354614, -1.7071000337600708, 2.779099941253662, -1.8796000480651855, -1.4474999904632568, 2.9123001098632812, 0.7470999956130981, -3.1135001182556152, 2.5971999168395996, -0.8791999816894531, -3.6805999279022217, 4.300099849700928, 1.7721999883651733, -0.2703000009059906, 3.213900089263916, 2.044300079345703, 1.0745999813079834, -1.3162000179290771, 2.47760009765625, -1.9005999565124512, -0.20499999821186066, 3.689300060272217, -2.515500068664551, 2.664099931716919, 2.569000005722046, -1.9455000162124634, 2.7414000034332275, 3.7304000854492188, -0.6402999758720398 ]

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

519.6528

null

PW91D

kJ/mol

null

492.034216

kJ/mol

MOPAC_947/PM7_reference

ReC4OI (CIRPAU)

947

0

1

C[C]=C([Re](C(=[C]C)C)[O])C.[I]

3.1.0

C[C-]=C(C)[Re]([O-])C(C)=[C-]C.I

2024.03.5

C[C]=C(C)[Re](C(=[C]C)C)[O].[I]

20240905

[ "UHF", "PM7" ]

ReC4OI (CIRPAU) H=78.4 HR=PW91D

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

[ 75, 53, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.6442999839782715, 0, 0, -0.595300018787384, 0, -1.5822999477386475, -0.9807000160217285, -1.3667000532150269, 1.0254000425338745, 0.23479999601840973, -1.819700002670288, 0.7638000249862671, 0.23280000686645508, 1.8242000341415405, 0.7529000043869019, -0.9751999974250793, 1.3630000352859497, 1.035099983215332, -2.2311999797821045, -1.7143000364303589, 1.6608999967575073, 1.079200029373169, -2.9723000526428223, 0.975600004196167, 1.0751999616622925, 2.9814999103546143, 0.9470000267028809, -2.2207000255584717, 1.7171000242233276, 1.6764999628067017, -3.104099988937378, -1.2488000392913818, 1.1739000082015991, -2.2495999336242676, -1.4113999605178833, 2.7228000164031982, -2.4082999229431152, -2.8043999671936035, 1.655900001525879, 1.8102999925613403, -2.808000087738037, 1.7878999710083008, 1.6656999588012695, -3.24429988861084, 0.08129999786615372, 0.5012000203132629, -3.8668999671936035, 1.2609000205993652, 0.5016999840736389, 3.867799997329712, 1.2652000188827515, 1.6233999729156494, 3.2681000232696533, 0.03310000151395798, 1.8386000394821167, 2.815000057220459, 1.7283999919891357, -2.1017000675201416, 2.5457000732421875, 2.3952999114990234, -2.6802000999450684, 0.8810999989509583, 2.227299928665161, -2.968100070953369, 2.0571999549865723, 0.935699999332428 ]

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

328.0256

null

PW91D

kJ/mol

null

222.96536

kJ/mol

MOPAC_948/PM7_reference

ReC6(CO)3(+) (CIZNUU)

948

1

[O][C][Re+]1([C][O])([C][O])C2[C](C)C=C(C1[C]2C)C

3.1.0

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

2024.03.5

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

20240905

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

ReC6(CO)3(+) (CIZNUU) H=105.5 HR=PW91D

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

[ 75, 6, 8, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 1.9342999458312988, 0, 0, 3.0810000896453857, 0, 0.002300000051036477, 0.4957999885082245, -1.7790000438690186, -0.5769000053405762, -0.76419997215271, -0.6819000244140625, 2.2228000164031982, 0.4584999978542328, 0.9769999980926514, -1.5973999500274658, 0.6521000266075134, 1.6164000034332275, -2.5292000770568848, 0.5210999846458435, -0.10580000281333923, 2.2978999614715576, 0.738099992275238, 1.2258000373840332, 1.7735999822616577, -0.3555999994277954, 2.020400047302246, 1.3083000183105469, -1.5748000144958496, 1.371500015258789, 1.082200050354004, -1.788599967956543, 0.012900000438094139, 1.5505000352859497, 1.6328999996185303, -0.8276000022888184, 2.960099935531616, -0.16030000150203705, 3.4493000507354736, 0.9805999994277954, -3.1005001068115234, -0.6194999814033508, 1.2991000413894653, -0.9527999758720398, -1.6705000400543213, 2.6482999324798584, 1.719499945640564, 1.698099970817566, 1.9053000211715698, -2.4137001037597656, 1.9013999700546265, 0.6194000244140625, 2.6396000385284424, -0.4957999885082245, 2.661400079727173, 1.5981999635696411, -1.9211000204086304, 2.8180999755859375, 1.5898000001907349, -0.6769000291824341, 4.059899806976318, -0.8324000239372253, 3.815000057220459, 0.18569999933242798, 0.8654999732971191, 3.7007999420166016, 0.6676999926567078, -0.3700000047683716, 4.087200164794922, 1.8634999990463257, -3.5157999992370605, -0.3788999915122986, 0.30329999327659607, -3.085700035095215, -1.7201000452041626, 1.3737000226974487, -3.860100030899048, -0.2761000096797943, 2.030400037765503, 0.6980999708175659, -2.869800090789795, -0.8632000088691711 ]

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

441.412

null

PW91D

kJ/mol

null

438.562696

kJ/mol

MOPAC_949/PM7_reference

ReN4(CO)2(+) (CASMAK)

949

1

[O][C][Re+]([N][C]C)([N][C]C)([N][C]C)([N][C]C)[C][O]

3.1.0

C[C-2][N-][Re]([C-2][O-])([C-2][O-])([N-][C-2]C)([N-][C-2]C)[N-][C-2]C

2024.03.5

C[C][N][Re]([C][O])([C][O])([N][C]C)([N][C]C)[N][C]C

20240905

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

ReN4(CO)2(+) (CASMAK) H=186.9 HR=PW91D

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

[ 75, 6, 6, 8, 8, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9004000425338745, 0, 0, 0.23399999737739563, 0, -1.8898999691009521, 3.057499885559082, -0.0017000000225380063, -0.026399999856948853, 0.4099999964237213, -0.0017000000225380063, -3.0332000255584717, 0.07909999787807465, 2.0947000980377197, 0.05590000003576279, -0.13439999520778656, 0.0052999998442828655, 2.2116000652313232, -2.2151999473571777, -0.008899999782443047, -0.11630000174045563, -0.05249999836087227, -2.0940001010894775, -0.10109999775886536, 0.12309999763965607, 3.2558000087738037, 0.06350000202655792, 0.18770000338554382, 4.682799816131592, 0.07450000196695328, -0.18299999833106995, -0.01769999973475933, 3.3687000274658203, -0.2418999969959259, -0.0421999990940094, 4.798699855804443, -3.371999979019165, 0.00279999990016222, -0.17299999296665192, -4.801300048828125, 0.02070000022649765, -0.25049999356269836, -0.07930000126361847, -3.253999948501587, -0.1647000014781952, -0.1014999970793724, -4.6803998947143555, -0.23819999396800995, 0.7738000154495239, 5.0868000984191895, -0.7806000113487244, -0.8151000142097473, 5.155399799346924, 0.019999999552965164, 0.6699000000953674, 5.076399803161621, 0.994700014591217, 0.19020000100135803, -0.9735999703407288, 5.222700119018555, -1.280400037765503, 0.026399999856948853, 5.182400226593018, 0.320499986410141, 0.7982000112533569, 5.258800029754639, -5.185999870300293, -0.595300018787384, -1.0914000272750854, -5.202600002288818, 1.0443999767303467, -0.40540000796318054, -5.281499862670898, -0.3693000078201294, 0.6703000068664551, 0.21649999916553497, -5.057799816131592, -1.2352999448776245, -1.1095000505447388, -5.10290002822876, -0.04769999906420708, 0.5814999938011169, -5.151000022888184, 0.5019000172615051 ]

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

781.9896

null

PW91D

kJ/mol

null

703.451736

kJ/mol

MOPAC_950/PM7_reference

Rh(I)C8Cl (DBURHC10)

950

0

1

C=CC([Rh](C(C=C)[CH2])Cl)[CH2]

3.1.0

C=CC([CH2-])[Rh](Cl)C([CH2-])C=C

2024.03.5

C=CC([CH2])[Rh](C([CH2])C=C)Cl

20240905

[ "UHF", "PM7" ]

Rh(I)C8Cl (DBURHC10) H=61.3 HR=PW91D

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

[ 45, 17, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.0371999740600586, 0, 0, 0.2728999853134155, 0, -2.532599925994873, -0.8392000198364258, -0.5785999894142151, 2.062299966812134, -0.8238000273704529, -1.7857999801635742, 1.208299994468689, -0.866599977016449, 1.7851999998092651, -1.200700044631958, 0.260699987411499, 0.024700000882148743, 2.5525999069213867, 0.2897999882698059, -2.4384000301361084, 0.8256000280380249, 0.2298000007867813, 2.4514000415802, -0.7930999994277954, -1.8307000398635864, 0.12999999523162842, -2.2441000938415527, 0.26100000739097595, -0.9265000224113464, -3.09060001373291, 1.267799973487854, 0.4341000020503998, -2.4688000679016113, -1.8370000123977661, -0.1688999980688095, 2.262399911880493, -1.812399983406067, -2.120800018310547, 0.8704000115394592, -1.8662999868392944, 2.1135001182556152, -0.8924999833106995, 1.270400047302246, -0.3716999888420105, 2.4795000553131104, 0.22040000557899475, 0.9476000070571899, 3.115000009536743, 0.27250000834465027, -3.281399965286255, 0.14869999885559082, 1.2898000478744507, -2.222399950027466, 1.1924999952316284, 1.243299961090088, 2.242500066757202, -1.1263999938964844, 0.18479999899864197, 3.296099901199341, -0.11949999630451202, -0.8461999893188477, 0.5723999738693237, -2.0464999675750732 ]

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

256.4792

null

PW91D

kJ/mol

null

231.115792

kJ/mol

MOPAC_951/PM7_reference

Rh(III)C3N2S (KIJSAX)

951

0

1

C1CCCS1.CN(CCN(C)C)C.C[Rh](C)C

3.1.0

C1CCSC1.CN(C)CCN(C)C.C[Rh](C)C

2024.03.5

CN(C)CCN(C)C.C[Rh](C)C.C1CCSC1

20240905

[ "UHF", "PM7" ]

Rh(III)C3N2S (KIJSAX) H=40.0 HR=PW91D

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

[ 45, 7, 7, 16, 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 ]

[ "Rh", "N", "N", "S", "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" ]

[ 0, 0, 0, 3.9881999492645264, 0, 0, 2.3631999492645264, 0, -3.3452000617980957, 4.709099769592285, 4.583000183105469, -0.7444000244140625, -1.621399998664856, -0.9373000264167786, -0.6996999979019165, -0.9143999814987183, 0.6952000260353088, 1.6358000040054321, -0.2549000084400177, 1.6765999794006348, -1.0628000497817993, 3.424499988555908, 0.6074000000953674, -1.2252999544143677, 2.8134000301361084, -0.5590999722480774, -2.0469000339508057, 3.447999954223633, 0.6276000142097473, 1.2199000120162964, 5.464000225067139, 0.00019999999494757503, -0.007499999832361937, 3.4335999488830566, -0.10249999910593033, -4.362100124359131, 1.1405999660491943, -0.6840999722480774, -3.81850004196167, 6.020299911499023, 5.8592000007629395, -0.95169997215271, 5.021599769592285, 3.756500005722046, -2.359999895095825, 6.838600158691406, 5.447199821472168, -2.1733999252319336, 5.92110013961792, 4.696599960327148, -3.1556999683380127, -2.500200033187866, -0.3517000079154968, -0.4551999866962433, -1.5895999670028687, -1.9007999897003174, -0.18809999525547028, -1.4473999738693237, -1.0252000093460083, -1.771399974822998, -1.7279000282287598, 1.3449000120162964, 1.3335000276565552, -0.11760000139474869, 1.2235000133514404, 2.1623001098632812, -1.2460999488830566, -0.1973000019788742, 2.164900064468384, 0.10339999943971634, 2.477400064468384, -0.41760000586509705, 0.39100000262260437, 1.514299988746643, -1.933500051498413, -1.3040000200271606, 1.7666000127792358, -1.3203999996185303, 2.6166000366210938, 1.3365000486373901, -0.9934999942779541, 4.175899982452393, 1.1521999835968018, -1.8277000188827515, 1.9534000158309937, -0.9804999828338623, -1.4709999561309814, 3.543100118637085, -1.3863999843597412, -2.1475000381469727, 3.8378000259399414, 0.09759999811649323, 2.1029999256134033, 3.668299913406372, 1.7001999616622925, 1.3210999965667725, 2.345099925994873, 0.48919999599456787, 1.219499945640564, 5.822000026702881, -0.5699999928474426, 0.8655999898910522, 5.92110013961792, 1.0009000301361084, 0.020600000396370888, 5.817200183868408, -0.5253999829292297, -0.9090999960899353, 3.106300115585327, 0.41530001163482666, -5.277900218963623, 4.331399917602539, 0.41830000281333923, -3.9921000003814697, 3.7153000831604004, -1.1324000358581543, -4.625199794769287, 0.8003000020980835, -0.21050000190734863, -4.752600193023682, 0.34549999237060547, -0.5464000105857849, -3.062299966812134, 1.2618999481201172, -1.7627999782562256, -3.996000051498413, 5.548999786376953, 6.84630012512207, -1.0895999670028687, 6.632299900054932, 5.913400173187256, -0.03759999945759773, 4.0619001388549805, 3.5578999519348145, -2.867000102996826, 5.504799842834473, 2.7802999019622803, -2.183500051498413, 7.29449987411499, 6.328400135040283, -2.6596999168395996, 7.686600208282471, 4.799799919128418, -1.875599980354309, 5.316199779510498, 5.418600082397461, -3.738300085067749, 6.519400119781494, 4.1392998695373535, -3.899399995803833 ]

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

167.36

null

PW91D

kJ/mol

null

95.826152

kJ/mol

MOPAC_952/PM7_reference

Rh(III)N3S3(3+) (SCRHCL)

952

3

1

N[C]1N[NH2][Rh+3]23(S1)([NH2]N[C](S3)N)[NH2]N[C](S2)N

3.1.0

N[C-]1N[NH2+][Rh]23([NH2+]N[C-](N)S2)([NH2+]N[C-](N)S3)S1

2024.03.5

[C]1(N)N[NH2][Rh]23([NH2]N[C](N)S2)([NH2]N[C](N)S3)S1

20240905

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

Rh(III)N3S3(3+) (SCRHCL) H=730.9 HR=PW91D

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

[ 45, 16, 16, 16, 7, 7, 7, 7, 7, 7, 7, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1910998821258545, 0, 0, -0.11659999936819077, 0, -2.188199996948242, -0.11900000274181366, 2.1851999759674072, 0.1185000017285347, -0.07620000094175339, 0.30379998683929443, 2.4409000873565674, -2.437000036239624, -0.19329999387264252, -0.31139999628067017, 0.4325000047683716, -2.4189999103546143, 0.07270000129938126, 1.795799970626831, -2.745500087738037, 0.299699991941452, 3.990000009536743, -1.9867000579833984, 0.21150000393390656, -2.1684999465942383, -0.3837999999523163, -3.8821001052856445, -2.815000057220459, -0.4684999883174896, -1.6523000001907349, -0.39649999141693115, 1.6288000345230103, 2.838599920272827, -0.4724000096321106, 3.859499931335449, 2.191800117492676, 2.6807000637054443, -1.714900016784668, 0.15449999272823334, -1.8393000364303589, -0.2782000005245209, -2.589200019836426, -0.3149999976158142, 2.573499917984009, 1.8554999828338623, 0.7599999904632568, -0.020400000736117363, 2.9567999839782715, -0.8715999722480774, -0.29919999837875366, 2.7195000648498535, -3.0006000995635986, 0.593999981880188, 0.05389999970793724, -2.6698999404907227, -1.0329999923706055, 0.24940000474452972, -0.0982000008225441, -2.7286999225616455, 0.9074000120162964, 0.07850000262260437, -2.9519999027252197, -0.7398999929428101, 2.0678999423980713, -3.7407000064849854, 0.219200000166893, 4.707799911499023, -1.2568999528884888, 0.2176000028848648, 4.36359977722168, -2.9354000091552734, 0.2937999963760376, -3.127500057220459, -0.5227000117301941, -4.209400177001953, -1.4737000465393066, -0.35760000348091125, -4.633800029754639, -3.8254001140594482, -0.4537999927997589, -1.8762999773025513, -0.33799999952316284, 1.8532999753952026, 3.8473000526428223, -0.5839999914169312, 4.178500175476074, 3.1570000648498535, -0.5131999850273132, 4.611199855804443, 1.4980000257492065 ]

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

3,058.0856

null

PW91D

kJ/mol

null

3,212.927072

kJ/mol

MOPAC_953/PM7_reference

Rh(III)N4CI (HEFTER)

953

0

1

CC1=C(C)N([Rh]2(N1O)(I)(N1[CH]C=CC=C1)N(O)C(=C(N2[O])C)C)[O]

3.1.0

CC1=C(C)N(O)[Rh]2(I)(N3C=CC=C[CH-]3)(N1[O-])N([O-])C(C)=C(C)N2O

2024.03.5

CC1=C(C)N([O])[Rh]2(N3C=CC=C[CH]3)(N1O)(N(C(=C(C)N2[O])C)O)I

20240905

[ "UHF", "PM7" ]

Rh(III)N4CI (HEFTER) H=7.3 HR=PW91D

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

[ 53, 45, 8, 8, 8, 8, 7, 7, 7, 7, 7, 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 ]

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

[ 0, 0, 0, 2.6303999423980713, 0, 0, 2.5281999111175537, 0, 2.9647998809814453, 2.7832000255584717, -2.3004000186920166, -1.6058000326156616, 2.5420000553131104, -0.006899999920278788, -2.963200092315674, 2.7860000133514404, 2.2939000129699707, 1.6089999675750732, 2.593600034713745, -0.7628999948501587, 1.8410999774932861, 2.6522998809814453, -1.9401999711990356, -0.4153999984264374, 2.594399929046631, 0.7613999843597412, -1.843400001525879, 2.6500000953674316, 1.9378999471664429, 0.41839998960494995, 4.809599876403809, 0.001500000013038516, -0.00019999999494757503, 2.390199899673462, -2.8020999431610107, 3.213099956512451, 2.528599977493286, -2.0657999515533447, 1.9327000379562378, 2.607800006866455, -2.7525999546051025, 0.6279000043869019, 2.640700101852417, -4.233099937438965, 0.5407999753952026, 2.3852999210357666, 2.8371999263763428, -3.188699960708618, 2.5209999084472656, 2.062700033187866, -1.930899977684021, 2.5996999740600586, 2.7488999366760254, -0.6248999834060669, 2.626199960708618, 4.229800224304199, -0.550599992275238, 5.4899001121521, -0.6093999743461609, -0.9937999844551086, 6.8881001472473145, -0.6195999979972839, -1.0318000316619873, 7.592100143432617, 0.020400000736117363, -0.012900000438094139, 6.888899803161621, 0.6510999798774719, 1.0121999979019165, 5.490499973297119, 0.621999979019165, 0.9869999885559082, 2.5081000328063965, -3.8884999752044678, 3.106600046157837, 3.1245999336242676, -2.458199977874756, 3.9607999324798584, 1.3918999433517456, -2.623500108718872, 3.655100107192993, 2.6989998817443848, -4.561100006103516, -0.5138999819755554, 3.5104000568389893, -4.661300182342529, 1.0563000440597534, 1.7305999994277954, -4.687399864196777, 0.9591000080108643, 2.341900110244751, 2.1868999004364014, -4.078800201416016, 1.4600000381469727, 3.4386000633239746, -3.18530011177063, 3.225100040435791, 3.53410005569458, -3.331399917602539, 2.706399917602539, 4.56820011138916, 0.49889999628067017, 3.4795000553131104, 4.6585001945495605, -1.0920000076293945, 1.7055000066757202, 4.674699783325195, -0.9556000232696533, 4.877999782562256, -1.1033999919891357, -1.768399953842163, 7.4095001220703125, -1.1207000017166138, -1.8437999486923218, 8.682299613952637, 0.027699999511241913, -0.017899999395012856, 7.410799980163574, 1.1598999500274658, 1.8188999891281128, 4.878900051116943, 1.1081000566482544, 1.766800045967102, 2.5520999431610107, -0.9894999861717224, -2.565999984741211, 2.533099889755249, 0.9825000166893005, 2.572000026702881 ]

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

30.5432

null

PW91D

kJ/mol

null

109.323736

kJ/mol

MOPAC_954/PM7_reference

Rh(III)N4Cl2(+) (DEYMUP)

954

1

Cl[Rh+]12(Cl)([NH2]CC[NH2]2)[NH2]CC[NH2]1

3.1.0

Cl[Rh]12(Cl)([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2

2024.03.5

C1C[NH2][Rh]2([NH2]1)([NH2]CC[NH2]2)(Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

Rh(III)N4Cl2(+) (DEYMUP) H=63.2 HR=PW91D

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

[ 45, 7, 7, 17, 17, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.086199998855591, 0, 0, 0.03880000114440918, 0, -2.086199998855591, 0.00039999998989515007, 2.065999984741211, -0.0026000000070780516, 0.0005000000237487257, -2.066800117492676, 0.002899999963119626, -2.0864999294281006, 0.0010999999940395355, 0, -0.037700001150369644, 0.0031999999191612005, 2.085900068283081, 2.3743999004364014, 0.3950999975204468, -1.4111000299453735, 1.4529000520706177, -0.4052000045776367, -2.3457000255584717, -1.4534000158309937, 0.4011000096797943, 2.3468000888824463, -2.371799945831299, -0.400299996137619, 1.4103000164031982, 2.4934000968933105, 0.6722000241279602, 0.6575000286102295, 2.4632999897003174, -0.9330999851226807, 0.21330000460147858, -2.466200113296509, 0.9341999888420105, -0.20810000598430634, -2.49429988861084, -0.6696000099182129, -0.6588000059127808, -0.15970000624656677, 0.9337000250816345, -2.469599962234497, -0.6140999794006348, -0.6689000129699707, -2.50600004196167, 0.6126999855041504, 0.6754999756813049, 2.504499912261963, 0.16680000722408295, -0.9294000267982483, 2.469099998474121, 2.1989998817443848, 1.4979000091552734, -1.5199999809265137, 3.4423000812530518, 0.21960000693798065, -1.682800054550171, 1.7446999549865723, -0.2379000037908554, -3.409600019454956, 1.5514999628067017, -1.5078999996185303, -2.163300037384033, -1.5572999715805054, 1.503600001335144, 2.166800022125244, -1.7447999715805054, 0.2290000021457672, 3.4100000858306885, -3.4405999183654785, -0.2312999963760376, 1.6821999549865723, -2.1923000812530518, -1.503000020980835, 1.5146000385284424 ]

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

264.4288

null

PW91D

kJ/mol

null

342.52316

kJ/mol

MOPAC_955/PM7_reference

Rh(III)N6(3+) (CRHENC)

955

3

1

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

3.1.0

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

2024.03.5

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

20240905

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

Rh(III)N6(3+) (CRHENC) H=632.4 HR=PW91D

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

[ 45, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 7, 7, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0950000286102295, 0, 0, 0.1005999967455864, 0, -2.0922999382019043, 2.440000057220459, -0.3790000081062317, -1.410099983215332, 1.524999976158142, 0.3813999891281128, -2.3689000606536865, 2.504499912261963, 0.9200999736785889, 0.2305999994277954, 2.529599905014038, -0.6632999777793884, 0.6620000004768372, -0.10840000212192535, -0.9207000136375427, -2.511899948120117, -0.5410000085830688, 0.6620000004768372, -2.558500051498413, 3.5225000381469727, -0.1559000015258789, -1.6509000062942505, 2.353100061416626, -1.4854999780654907, -1.5348000526428223, 1.8177000284194946, 0.1599999964237213, -3.4388999938964844, 1.6438000202178955, 1.4879000186920166, -2.274600028991699, -0.01979999989271164, 0.08560000360012054, 2.092600107192993, -0.012600000016391277, -2.0936999320983887, 0.07000000029802322, -0.0723000019788742, 2.093100070953369, 0.012199999764561653, -2.091200113296509, -0.09070000052452087, -0.08259999752044678, 0.3127000033855438, 1.5200999975204468, 2.379699945449829, -0.9362000226974487, -0.1559000015258789, 2.5041000843048096, 0.6593999862670898, -0.5365999937057495, 2.5601999759674072, -1.4392000436782837, -2.4191999435424805, 0.40139999985694885, 0.25360000133514404, -2.5352001190185547, -0.8252999782562256, 0.6186000108718872, -2.508500099182129, 0.7748000025749207, -0.47189998626708984, 2.415800094604492, 1.4220000505447388, 0.8343999981880188, 2.5357000827789307, -0.2101999968290329, -0.7465000152587891, 2.508500099182129, -0.6513000130653381, -2.360300064086914, -1.5256999731063843, -0.42820000648498535, -2.547100067138672, 0.15060000121593475, 0.8125, -2.5264999866485596, 0.5304999947547913, -0.7839999794960022, 0.07590000331401825, 1.798799991607666, 3.450000047683716, 1.4151999950408936, 1.6757999658584595, 2.29259991645813, -1.6771999597549438, -3.5072999000549316, 0.2046000063419342, -1.6087000370025635, -2.294800043106079, 1.4982999563217163, -0.2865000069141388, 3.5032999515533447, 1.6713999509811401, -1.575600028038025, 2.290800094604492, 1.5388000011444092, -3.4400999546051025, -1.805999994277954, -0.24160000681877136, -2.221400022506714, -1.6813000440597534, -1.5254000425338745 ]

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

2,645.9616

null

PW91D

kJ/mol

null

2,754.574056

kJ/mol

MOPAC_956/PM7_reference

Rh(III)N6(3+) (HOHKEU)

956

3

1

C1C[NH]2[Rh+3]345([NH]1CC[NH]3CC2)[NH]1CC[NH]5CC[NH]4CC1

3.1.0

C1C[NH+]2CC[NH+]3CC[NH+]1[Rh]2314[NH+]2CC[NH+]1CC[NH+]4CC2

2024.03.5

C1C[NH]2CC[NH]3CC[NH]1[Rh]2345[NH]6CC[NH]4CC[NH]5CC6

20240905

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

Rh(III)N6(3+) (HOHKEU) H=649.8 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]

[ 45, 7, 7, 6, 6, 7, 7, 6, 6, 7, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.073499917984009, 0, 0, 0.14560000598430634, 0, -2.06820011138916, 2.4082000255584717, 0.6934000253677368, -1.2821999788284302, 1.4490000009536743, -2.352299928665161, 0.5406000018119812, 0.14589999616146088, -2.063699960708618, -0.1348000019788742, -0.18299999833106995, 2.0636000633239746, 0.09669999778270721, -1.6368000507354736, 2.4207000732421875, 0.019999999552965164, -2.4430999755859375, 1.2661000490188599, -0.5907999873161316, -2.072999954223633, -0.039799999445676804, 0.03689999878406525, 1.5901000499725342, 0.12229999899864197, -2.4489998817443848, -0.43540000915527344, -1.3255000114440918, -2.444999933242798, 0.15219999849796295, -2.4516000747680664, -1.5825999975204468, -0.10909999907016754, 0.03959999978542328, 2.0703999996185303, -0.1340000033378601, 1.467900037765503, 2.523699998855591, 0.41690000891685486, 2.3905999660491943, 1.4271999597549438, -1.3940000534057617, -0.6725000143051147, 2.3512001037597656, -2.526599884033203, -0.1404000073671341, 1.4617999792099, 2.501699924468994, 0.5192000269889832, 0.7953000068664551, 2.9119999408721924, -1.7436000108718872, -0.9817000031471252, 3.464400053024292, -1.5205999612808228, 0.6826000213623047, 2.229300022125244, 1.7871999740600586, -1.1539000272750854, 3.5078001022338867, 0.6158999800682068, -1.5269999504089355, 1.7691999673843384, -3.424999952316284, 0.3930000066757202, 1.3091000318527222, -2.2535998821258545, 1.6430000066757202, -0.6165000200271606, -2.580399990081787, 0.3522000014781952, 0.3325999975204468, 2.5766000747680664, -0.6492999792098999, -1.788100004196167, 3.3505001068115234, -0.5968000292778015, -2.038300037384033, 2.696500062942505, 1.0264999866485596, -2.2811999320983887, 1.1922999620437622, -1.6922999620437622, -3.545599937438965, 1.4859999418258667, -0.4839000105857849, -2.497299909591675, -0.8183000087738037, -0.510200023651123, -0.39419999718666077, 0.7585999965667725, -2.535799980163574, 1.7110999822616577, 0.7861999869346619, -3.350600004196167, 2.0048000812530518, -0.8615999817848206, -2.781100034713745, -0.26330000162124634, -1.5649000406265259, -3.5350000858306885, -1.545300006866455, -1.270900011062622, -2.345099925994873, 1.1832000017166138, -2.716900110244751, -1.9248000383377075, -0.43950000405311584, -3.3954999446868896, -1.7462999820709229, 0.6712999939918518, -0.45590001344680786, 2.551100015640259, -1.1657999753952026, 1.7786999940872192, 2.8224000930786133, 0.47200000286102295, 1.6002000570297241, 3.4632999897003174, 0.2304999977350235, 3.4655001163482666, 1.7188999652862549, 1.5269999504089355, 2.313199996948242, 1.3473999500274658, -1.6979000568389893, -0.5785999894142151, 3.4347000122070312, -1.2364000082015991, -1.766800045967102, 2.2014999389648438, -2.897599935531616, 0.8450000286102295, 1.8380999565124512, -3.421099901199341, -0.8187000155448914, 1.5498000383377075, 2.5546000003814697, -1.4191999435424805, 0.02710000053048134 ]

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

2,718.7632

null

PW91D

kJ/mol

null

2,730.83404

kJ/mol

MOPAC_957/PM7_reference

Rh(III)N6(3+) (VENYAO)

957

3

1

C[C][N][Rh+3]([N][C]C)([N][C]C)([N][C]C)([N][C]C)[N][C]C

3.1.0

C[C-2][N-][Rh]([N-][C-2]C)([N-][C-2]C)([N-][C-2]C)([N-][C-2]C)[N-][C-2]C

2024.03.5

C[C][N][Rh]([N][C]C)([N][C]C)([N][C]C)([N][C]C)[N][C]C

20240905

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

Rh(III)N6(3+) (VENYAO) H=773.3 HR=PW91D

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

[ 45, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9996000528335571, 0, 0, -0.0010999999940395355, 0, -1.999899983406067, -1.9996999502182007, 0.00039999998989515007, 0.0010999999940395355, 0.00009999999747378752, -0.012900000438094139, 1.999400019645691, 3.1624999046325684, -0.0003000000142492354, -0.00279999990016222, 4.586999893188477, -0.0015999999595806003, -0.0044999998062849045, -0.0035000001080334187, -0.0005000000237487257, -3.1626999378204346, -0.006000000052154064, -0.0015999999595806003, -4.587299823760986, -3.162600040435791, 0.0005000000237487257, 0.0026000000070780516, -4.587100028991699, 0.000699999975040555, 0.005100000184029341, -0.00139999995008111, -0.027899999171495438, 3.1621999740600586, -0.002199999988079071, -0.047200001776218414, 4.586699962615967, 5.031000137329102, -0.3968999981880188, 0.9444000124931335, 5.028900146484375, -0.6272000074386597, -0.821399986743927, 5.031499862670898, 1.0175000429153442, -0.1378999948501587, 0.9753999710083008, 0.3027999997138977, -5.032599925994873, -0.23420000076293945, -1.0046000480651855, -5.029600143432617, -0.7613999843597412, 0.6966000199317932, -5.029799938201904, -5.029399871826172, -0.7565000057220459, 0.7016000151634216, -5.029799938201904, 0.9815000295639038, 0.3149000108242035, -5.032700061798096, -0.2222999930381775, -0.9976000189781189, -0.19979999959468842, -1.062399983406067, 5.0157999992370605, 0.9699000120162964, 0.28060001134872437, 5.0355000495910645, -0.7778000235557556, 0.621999979019165, 5.038899898529053, 0.0017999999690800905, -2.0004000663757324, -0.01140000019222498, 0.0031999999191612005, -3.163300037384033, -0.0210999995470047, 0.004900000058114529, -4.587800025939941, -0.03290000185370445, 0.5806999802589417, -5.037600040435791, 0.8156999945640564, 0.4560999870300293, -5.023099899291992, -0.9606999754905701, -1.0202000141143799, -5.0329999923706055, 0.03539999946951866, -0.0010999999940395355, 1.998900055885315, 0.012400000356137753, -0.001500000013038516, 3.1617000102996826, 0.020999999716877937, -0.0020000000949949026, 4.58620023727417, 0.03290000185370445, -0.8614000082015991, 5.03410005569458, -0.5282999873161316, 0.9164000153541565, 5.033999919891357, -0.4253999888896942, -0.061500001698732376, 5.020699977874756, 1.0631999969482422 ]

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

3,235.4872

null

PW91D

kJ/mol

null

3,040.508616

kJ/mol

MOPAC_958/PM7_reference

Rh2(Cp)2CO2Br (MLDRHB10)

958

0

1

BrC1C=CC=C1.C[Rh]C1[CH]C=C[CH]1.[O][C][Rh][C]=O

3.1.0

BrC1C=CC=C1.C[Rh]C1[CH-]C=C[CH-]1.O=[C-][Rh][C-2][O-]

2024.03.5

C[Rh]C1[CH]C=C[CH]1.C1=CC(C=C1)Br.[C](=O)[Rh][C][O]

20240905

[ "UHF", "PM7" ]

Rh2(Cp)2CO2Br (MLDRHB10) H=47.7 HR=PW91D

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

[ 45, 45, 35, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.9210000038146973, 0, 0, 2.681999921798706, 0, -11.890899658203125, 1.2719000577926636, 0.34139999747276306, -1.4056999683380127, 1.517899990081787, 1.263100028038025, -2.054800033569336, 3.379499912261963, -1.9120999574661255, -0.36169999837875366, 0.857699990272522, -0.4560000002384186, -8.647100448608398, 0.5848000049591064, -1.739799976348877, -9.315799713134766, 1.5749000310897827, -2.0037999153137207, -10.197400093078613, 4.822700023651123, 0.777999997138977, -0.4797999858856201, 4.471199989318848, 2.204699993133545, -0.6384999752044678, 4.237500190734863, 2.7548999786376953, 0.6312999725341797, 1.0434000492095947, -0.08410000056028366, 1.2920000553131104, 2.0134999752044678, 0.05849999934434891, -9.123000144958496, 2.58870005607605, -0.8876000046730042, -10.147700309753418, 4.756700038909912, 0.491100013256073, 0.9229999780654907, 4.36929988861084, 1.7467999458312988, 1.597599983215332, 1.524399995803833, -0.17649999260902405, 2.3378000259399414, 3.9453001022338867, -1.9169000387191772, -1.2908999919891357, 3.942500114440918, -2.2660000324249268, 0.4986000061035156, 2.400700092315674, -2.3915998935699463, -0.45739999413490295, 0.20340000092983246, -0.039400000125169754, -7.904200077056885, -0.2842000126838684, -2.3317999839782715, -9.099200248718262, 1.6894999742507935, -2.845099925994873, -10.850799560546875, 5.323800086975098, 0.2045000046491623, -1.2479000091552734, 4.401100158691406, 2.701200008392334, -1.5851999521255493, 3.971400022506714, 3.7772998809814453, 0.8271999955177307, 2.502000093460083, 0.9753000140190125, -8.860199928283691, 3.613300085067749, -1.2297999858856201, -9.90999984741211, 5.193399906158447, -0.3492000102996826, 1.4462000131607056, 4.219699859619141, 1.8335000276565552, 2.654900074005127 ]

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

199.5768

null

PW91D

kJ/mol

null

377.329856

kJ/mol

MOPAC_959/PM7_reference

Rh2C12Br2 (RHBRAL)

959

0

1

[CH2][CH]C[Rh]CC=C.[CH2][CH]C[Rh]CC=C.[Br].[Br]

3.1.0

Br.Br.C=CC[Rh]C[CH-][CH2-].C=CC[Rh]C[CH-][CH2-]

2024.03.5

C=CC[Rh]C[CH][CH2].C=CC[Rh]C[CH][CH2].[Br].[Br]

20240905

[ "UHF", "PM7" ]

Rh2C12Br2 (RHBRAL) H=94.2 HR=PW91D

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

[ 45, 45, 35, 6, 6, 6, 35, 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, 6, 6, 6 ]

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

[ 0, 0, 0, 3.2032999992370605, 0, 0, 1.9562000036239624, 0, -2.0532000064849854, -1.7039999961853027, -0.06560000032186508, -1.6333999633789062, -0.17839999496936798, -2.6240999698638916, -0.07029999792575836, 0.685699999332428, -3.1210999488830566, -0.963699996471405, 1.2689000368118286, 1.159500002861023, 1.6730999946594238, 4.363399982452393, -1.058500051498413, 1.781599998474121, 5.118500232696533, -1.0202000141143799, 0.6500999927520752, 4.519899845123291, -1.3907999992370605, -0.6159999966621399, 4.121300220489502, 1.6725000143051147, -0.5846999883651733, 4.684500217437744, 2.102299928665161, 0.7002999782562256, 4.126100063323975, 3.0541000366210938, 1.4573999643325806, -1.267199993133545, 0.8684999942779541, -1.9974000453948975, -1.7924000024795532, -0.8043000102043152, -2.4193999767303467, -2.799099922180176, -1.1464999914169312, -0.13490000367164612, -1.7696000337600708, 1.701300024986267, 0.5446000099182129, -1.9910000562667847, 0.33730000257492065, 1.72160005569458, -0.4189000129699707, -1.6556999683380127, 1.8832999467849731, 1.291700005531311, -1.743399977684021, 1.2832000255584717, -1.239400029182434, -2.882499933242798, -0.10530000180006027, 0.39959999918937683, -3.776599884033203, -1.771299958229065, 1.7417999505996704, -2.889699935913086, -0.9616000056266785, 4.674099922180176, -0.583899974822998, 2.703399896621704, 3.452899932861328, -1.6433000564575195, 1.9112000465393066, 6.1107001304626465, -0.5609999895095825, 0.6389999985694885, 5.033199787139893, -1.1480000019073486, -1.545199990272522, 3.9309000968933105, -2.310699939727783, -0.7006000280380249, 3.325000047683716, 2.316800117492676, -0.9937000274658203, 4.838099956512451, 1.3768999576568604, -1.361199975013733, 5.606200218200684, 1.6058000326156616, 1.0118000507354736, 3.2197000980377197, 3.5787999629974365, 1.187399983406067, 4.524499893188477, 3.3671000003814697, 2.410099983215332, -1.7842999696731567, 0.6133000254631042, 0.6888999938964844, -2.21370005607605, -0.2590999901294708, -0.3862000107765198, 0.22609999775886536, -1.7051000595092773, 0.9986000061035156 ]

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

394.1328

null

PW91D

kJ/mol

null

416.981624

kJ/mol

MOPAC_960/PM7_reference

Rh2Cl2C4 (FUZBEH01)

960

0

1

[O][C][Rh]([Rh]([C][O])([C][O])Cl)([C][O])Cl

3.1.0

[O-][C-2][Rh](Cl)([C-2][O-])[Rh](Cl)([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Rh]([C][O])(Cl)[Rh]([C][O])([C][O])Cl

20240905

[ "UHF", "PM7" ]

Rh2Cl2C4 (FUZBEH01) H=-111.9 HR=PW91D

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

[ 45, 45, 17, 6, 6, 8, 17, 6, 8, 6, 8, 8 ]

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

[ 0, 0, 0, 3.014899969100952, 0, 0, 1.5401999950408936, 0, -1.5717999935150146, -1.136199951171875, -0.014299999922513962, 1.3590999841690063, -1.1134999990463257, 0.5105999708175659, -1.3417999744415283, -1.6339000463485718, 0.8271999955177307, -2.309299945831299, 1.4737000465393066, -0.5989000201225281, 1.4549000263214111, 4.151299953460693, 0.5073000192642212, -1.257099986076355, 4.769899845123291, 0.8518000245094299, -2.156899929046631, 4.126100063323975, -0.0414000004529953, 1.441499948501587, 4.633299827575684, -0.12189999967813492, 2.4630000591278076, -1.7487000226974487, -0.04650000110268593, 2.3259999752044678 ]

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

-468.1896

null

PW91D

kJ/mol

null

-394.965416

kJ/mol

MOPAC_961/PM7_reference

RhC2NCl (CAWZUV)

961

0

1

[O][C][Rh](N1N[CH]C=C1)([C][O])Cl

3.1.0

[O-][C-2][Rh](Cl)([C-2][O-])N1C=C[CH-]N1

2024.03.5

C1=CN(N[CH]1)[Rh]([C][O])([C][O])Cl

20240905

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

RhC2NCl (CAWZUV) H=-25.6 HR=PW91D

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

[ 45, 17, 6, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.0476999282836914, 0, 0, 0.11869999766349792, 0, -1.651900053024292, -1.9443000555038452, 0.008700000122189522, 0.2824999988079071, -0.12409999966621399, -0.0478999987244606, 2.290800094604492, 0.8513000011444092, -0.8960000276565552, 2.70989990234375, 1.204300045967102, -0.6353999972343445, 4.019499778747559, 0.39169999957084656, 0.4147999882698059, 4.4593000411987305, -0.421999990940094, 0.7588000297546387, 3.342900037765503, 1.2857999801635742, -1.507200002670288, 2.0306999683380127, 1.965999960899353, -1.187600016593933, 4.536200046539307, 0.37540000677108765, 0.8694999814033508, 5.424699783325195, -1.1791000366210938, 1.5187000036239624, 3.276599884033203, 0.16840000450611115, -0.004800000227987766, -2.801800012588501, -2.912100076675415, 0.06889999657869339, 0.8844000101089478 ]

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

-107.1104

null

PW91D

kJ/mol

null

-12.69844

kJ/mol

MOPAC_962/PM7_reference

Ru(CN)3(CO)3(-) (XIHWEQ)

962

-1

1

[O][C][Ru-](C#N)(C#N)(C#N)([C][O])[C][O]

3.1.0

N#C[Ru](C#N)(C#N)([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C(#N)[Ru](C#N)(C#N)([C][O])([C][O])[C][O]

20240905

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

Ru(CN)3(CO)3(-) (XIHWEQ) H=-57.0 HR=PW91D

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

[ 44, 6, 6, 7, 8, 7, 6, 6, 8, 6, 6, 7, 8 ]

[ "Ru", "C", "C", "N", "O", "N", "C", "C", "O", "C", "C", "N", "O" ]

[ 0, 0, 0, 1.8619999885559082, 0, 0, 0.054999999701976776, 0, -1.9608999490737915, 0.12639999389648438, -0.03480000048875809, -3.1238999366760254, -0.23589999973773956, 0.1679999977350235, 3.005199909210205, 0.12700000405311584, 3.123199939727783, -0.08910000324249268, -0.16509999334812164, 0.12639999389648438, 1.8446999788284302, 0.055799998342990875, 1.9596999883651733, -0.07880000025033951, -0.24289999902248383, -3.0076000690460205, -0.052000001072883606, -1.9535000324249268, 0.13220000267028809, -0.12610000371932983, -0.16869999468326569, -1.8464000225067139, -0.05590000003576279, -3.1164000034332275, 0.20309999585151672, -0.16099999845027924, 3.023900032043457, -0.04360000044107437, 0.0272000003606081 ]

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

-238.488

null

PW91D

kJ/mol

null

-341.272144

kJ/mol

MOPAC_963/PM7_reference

Ru(CO)3(H2O)3(2+) (GOZYOJ01)

963

2

1

[O][C][Ru+2]([C][O])[C][O].O.O.O

3.1.0

O.O.O.[O-][C-2][Ru]([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Ru]([C][O])[C][O].O.O.O

20240905

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

Ru(CO)3(H2O)3(2+) (GOZYOJ01) H=151.3 HR=PW91D

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

[ 44, 8, 6, 8, 1, 1, 1, 8, 1, 1, 6, 8, 6, 8, 8, 1 ]

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

[ 0, 0, 0, 2.372999906539917, 0, 0, -0.05299999937415123, 0, -2.079200029373169, 0.02850000001490116, 0.37610000371932983, 2.335099935531616, 3.0850000381469727, -0.3082999885082245, 0.5723999738693237, 0.7666000127792358, 0.7454000115394592, 2.836199998855591, -0.4154999852180481, -0.24969999492168427, 2.92930006980896, -0.8263000249862671, 2.1147000789642334, 0.5982000231742859, -0.9941999912261963, 2.4649999141693115, 1.4851000308990479, -0.5823000073432922, 2.8729000091552734, 0.038600001484155655, 0.6262000203132629, -1.9803999662399292, -0.3052000105381012, 0.8543999791145325, -3.0943000316619873, -0.289900004863739, -2.079900026321411, -0.0013000000035390258, 0.011099999770522118, -3.2153000831604004, -0.04780000075697899, 0.07479999959468842, -0.057999998331069946, 0.1738000065088272, -3.2049999237060547, 2.705699920654297, 0.7883999943733215, -0.4586000144481659 ]

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

633.0392

null

PW91D

kJ/mol

null

602.9144

kJ/mol

MOPAC_964/PM7_reference

Ru(CO)3CL3 (DEYJOG)

964

0

2

[O][C][Ru]([C][O])([C][O])(Cl)(Cl)Cl

3.1.0

[O-][C-2][Ru](Cl)(Cl)(Cl)([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Ru]([C][O])([C][O])(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Ru(CO)3CL3 (DEYJOG) H=-139.8 HR=PW91D

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

[ 44, 17, 17, 17, 6, 8, 6, 8, 6, 8 ]

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

[ 0, 0, 0, 2.2730000019073486, 0, 0, -1.622499942779541, 0, -2.0251998901367188, -0.07599999755620956, 0.07639999687671661, 2.003000020980835, 0.03229999914765358, -1.6497999429702759, -0.8342000246047974, 0.04729999974370003, -2.7023000717163086, -1.2964999675750732, -2.0508999824523926, 0.3395000100135803, 0.2962999939918518, -3.1582999229431152, 0.5062000155448914, 0.5267000198364258, 0.40369999408721924, 1.3619999885559082, -1.4112999439239502, 0.7009999752044678, 2.169100046157837, -2.165299892425537 ]

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

-584.9232

null

PW91D

kJ/mol

null

-626.612576

kJ/mol

MOPAC_965/PM7_reference

Ru(CO)3Cl2(H2O) (OLUWUN)

965

0

1

[O][C][Ru]([C][O])([C][O])(Cl)Cl.O

3.1.0

O.[O-][C-2][Ru](Cl)(Cl)([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Ru]([C][O])([C][O])(Cl)Cl.O

20240905

[ "UHF", "PM7" ]

Ru(CO)3Cl2(H2O) (OLUWUN) H=-213.8 HR=PW91D

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

[ 44, 17, 17, 8, 6, 6, 6, 1, 1, 8, 8, 8 ]

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

[ 0, 0, 0, 2.3234000205993652, 0, 0, -1.8071000576019287, 0, -1.6334999799728394, 0.852400004863739, 2.2330000400543213, 0.5353000164031982, -0.6204000115394592, -1.9046000242233276, -0.42010000348091125, -1.7839000225067139, 0.5738000273704529, 0.8101999759674072, 0.8654999732971191, -0.3422999978065491, 1.9106999635696411, 0.4146000146865845, 2.1937999725341797, -0.3677999973297119, 1.7716000080108643, 2.472100019454956, 0.34209999442100525, -0.8604000210762024, -2.997299909591675, -0.6714000105857849, -2.7483999729156494, 0.9473999738693237, 1.3075000047683716, 1.3208999633789062, -0.6097000241279602, 2.9258999824523926 ]

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

-894.5392

null

PW91D

kJ/mol

null

-745.86076

kJ/mol

MOPAC_966/PM7_reference

Ru(CO)3Cl2O (ZUHBEJ)

966

0

1

C1CCCO1.[O][C][Ru]([C][O])([C][O])(Cl)Cl

3.1.0

C1CCOC1.[O-][C-2][Ru](Cl)(Cl)([C-2][O-])[C-2][O-]

2024.03.5

C1CCOC1.[C]([O])[Ru]([C][O])([C][O])(Cl)Cl

20240905

[ "UHF", "PM7" ]

Ru(CO)3Cl2O (ZUHBEJ) H=-208.0 HR=PW91D

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

[ 44, 17, 17, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8 ]

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

[ 0, 0, 0, 2.4314000606536865, 0, 0, -1.7545000314712524, 0, -1.5938999652862549, -1.9873000383377075, 1.9048999547958374, 0.6751000285148621, -1.916700005531311, -0.48240000009536743, 0.762499988079071, 0.7991999983787537, 0.3813999891281128, 1.8554999828338623, 0.7153000235557556, -1.8967000246047974, -0.07769999653100967, -3.2620999813079834, 2.4442999362945557, 0.30140000581741333, -3.0306999683380127, 3.5622000694274902, -0.7170000076293945, -1.566499948501587, 3.389400005340576, -1.1520999670028687, -0.9296000003814697, 2.563999891281128, -0.029400000348687172, -3.712399959564209, 2.7901999950408936, 1.2455999851226807, -3.8320999145507812, 1.5930999517440796, -0.10939999669790268, -3.2016000747680664, 4.557400226593018, -0.2727999985218048, -3.718899965286255, 3.4825000762939453, -1.576300024986267, -1.0598000288009644, 4.355500221252441, -1.2998000383377075, -1.5044000148773193, 2.8538999557495117, -2.120500087738037, -0.19760000705718994, 1.7766000032424927, -0.44269999861717224, -0.4108000099658966, 3.184000015258789, 0.7235999703407288, -2.9512999057769775, -0.7717999815940857, 1.1604000329971313, 1.1907000541687012, 0.666700005531311, 2.8956000804901123, 1.0609999895095825, -2.984299898147583, -0.1941000074148178 ]

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

-870.272

null

PW91D

kJ/mol

null

-726.890504

kJ/mol

MOPAC_967/PM7_reference

Ru(CO)4I2 (FOJBIP)

967

0

1

[O][C][Ru]([C][O])([C][O])([C][O])(I)I

3.1.0

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

2024.03.5

[C]([O])[Ru]([C][O])([C][O])([C][O])(I)I

20240905

[ "UHF", "PM7" ]

Ru(CO)4I2 (FOJBIP) H=-142.1 HR=PW91D

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

[ 53, 44, 6, 8, 6, 8, 53, 6, 6, 8, 8 ]

[ "I", "Ru", "C", "O", "C", "O", "I", "C", "C", "O", "O" ]

[ 0, 0, 0, 2.7832000255584717, 0, 0, 2.745800018310547, 0, 2.015500068664551, 2.7193000316619873, 0.0019000000320374966, 3.161099910736084, 4.9156999588012695, -0.13590000569820404, 0.0017999999690800905, 6.049499988555908, -0.2840000092983246, 0.03620000183582306, 3.303299903869629, 2.7339000701904297, 0.05609999969601631, 2.7525999546051025, 0.0860000029206276, -2.0141000747680664, 2.5185000896453857, -2.1189000606536865, -0.04670000076293945, 2.733599901199341, 0.14020000398159027, -3.158600091934204, 2.4505999088287354, -3.2592999935150146, -0.1080000028014183 ]

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

-594.5464

null

PW91D

kJ/mol

null

-625.261144

kJ/mol

MOPAC_968/PM7_reference

Ru(Cp)(CO)2Br (BUPNOP)

968

0

1

[O][C][Ru]1([C][O])C2C=CC1[CH]2.[Br]

3.1.0

Br.[O-][C-2][Ru]1([C-2][O-])C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Ru]2([C][O])[C][O].[Br]

20240905

[ "UHF", "PM7" ]

Ru(Cp)(CO)2Br (BUPNOP) H=-61.3 HR=PW91D

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

[ 44, 35, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.6916000843048096, 0, 0, 0.5482000112533569, 0, -1.9246000051498413, -2.1370999813079834, -0.6754999756813049, -0.31450000405311584, -1.2796000242233276, -1.7925000190734863, 0.015200000256299973, -0.7706000208854675, -1.5774999856948853, 1.3380000591278076, 0.5608000159263611, 1.9078999757766724, 0.2549000084400177, -2.1152000427246094, 0.2328999936580658, 0.7685999870300293, -1.2437000274658203, -0.30140000581741333, 1.7913000583648682, -2.7741000652313232, -0.6229000091552734, -1.1785000562667847, -1.1944999694824219, -2.70169997215271, -0.5525000095367432, -0.19850000739097595, -2.2820000648498535, 1.9186999797821045, -2.7360999584198, 1.1028000116348267, 0.8830999732017517, -1.1217000484466553, 0.10019999742507935, 2.7811999320983887, 0.7275999784469604, -0.09000000357627869, -3.055500030517578, 0.7551000118255615, 3.0137999057769775, 0.4964999854564667 ]

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

-256.4792

null

PW91D

kJ/mol

null

-170.6026

kJ/mol

MOPAC_969/PM7_reference

Ru(Cp)2 (CYCPRU07)

969

0

1

C1=CC(C=C1)[Ru]C1C=CC=C1

3.1.0

C1=CC([Ru]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Ru]C2C=CC=C2

20240905

[ "UHF", "PM7" ]

Ru(Cp)2 (CYCPRU07) H=59.0 HR=PW91D

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

[ 44, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.220400094985962, 0, 0, 1.0226000547409058, 0, -1.9882999658584595, 1.7656999826431274, -0.8245000243186951, -1.0822999477386475, -0.8902999758720398, -0.7251999974250793, 1.9006999731063843, -2.102400064468384, -0.7577000260353088, -0.07779999822378159, -1.3499000072479248, -1.5667999982833862, 0.8341000080108643, 2.8959999084472656, -0.3010999858379364, 0.7817000150680542, 0.6362000107765198, -0.3052999973297119, -2.944999933242798, 2.044100046157837, -1.8502000570297241, -1.2488000392913818, -0.3944000005722046, -1.0562000274658203, 2.7964999675750732, -2.6589999198913574, -1.1166000366210938, -0.9258000254631042, -1.2558000087738037, -2.6377999782562256, 0.7950999736785889, 1.0192999839782715, 1.3356000185012817, -1.471500039100647, 1.7619999647140503, 1.337499976158142, -0.24560000002384186, -2.1133999824523926, 0.5835000276565552, 0.423799991607666, -1.3688000440597534, 0.6039000153541565, 1.6484999656677246, 0.6320000290870667, 2.2042999267578125, -1.9747999906539917, 2.041100025177002, 2.209199905395508, 0.31949999928474426, -2.6809000968933105, 1.4027999639511108, 0.017799999564886093, -1.295799970626831, 1.4357999563217163, 2.3264999389648438 ]

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

246.856

null

PW91D

kJ/mol

null

235.408576

kJ/mol

MOPAC_970/PM7_reference

Ru(Cp)2I(+) (RUTCIT10)

970

1

C1=CC(C=C1)[Ru+]C1C=CC=C1.[I]

3.1.0

C1=CC([Ru]C2C=CC=C2)C=C1.I

2024.03.5

C1=CC(C=C1)[Ru]C2C=CC=C2.[I]

20240905

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

Ru(Cp)2I(+) (RUTCIT10) H=222.4 HR=PW91D

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

[ 44, 53, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.7235000133514404, 0, 0, -0.9715999960899353, 0, -2.042799949645996, -1.7653000354766846, 0.7882999777793884, -1.1447999477386475, -0.9858999848365784, 1.9108999967575073, -0.7092999815940857, 0.3086000084877014, -0.5824000239372253, 2.120500087738037, 0.313400000333786, -1.773300051689148, 1.2963999509811401, -0.9761999845504761, -1.9119999408721924, 0.7132999897003174, -1.7669999599456787, -0.7943999767303467, 1.1412999629974365, -0.9843000173568726, 0.003700000001117587, 2.0397000312805176, 1.0616999864578247, 2.56820011138916, -1.3116999864578247, 1.0751999616622925, 0.3644999861717224, -2.8573999404907227, -1.329300045967102, -0.8230999708175659, -2.6526999473571777, -2.835400104522705, 0.6909000277519226, -1.017300009727478, -1.3547999858856201, 2.763400077819824, -0.148499995470047, 1.062600016593933, -0.3375999927520752, 2.864799976348877, 1.0720000267028809, -2.5515999794006348, 1.3329999446868896, -1.3356000185012817, -2.770699977874756, 0.15569999814033508, -2.8369998931884766, -0.7057999968528748, 1.006600022315979, -1.3507000207901, 0.8269000053405762, 2.6440999507904053, 0.3075999915599823, 1.785099983215332, -1.2851999998092651, 0.31619998812675476, 0.5978000164031982, -2.1145999431610107 ]

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

930.5216

null

PW91D

kJ/mol

null

882.752872

kJ/mol

MOPAC_971/PM7_reference

Ru(II)(C6H6)(H2O)3(2+) (GAWTED)

971

2

1

C1=CC2[Ru+2]C1C=C2.O.O.O

3.1.0

C1=CC2C=CC1[Ru]2.O.O.O

2024.03.5

C1=CC2C=CC1[Ru]2.O.O.O

20240905

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

Ru(II)(C6H6)(H2O)3(2+) (GAWTED) H=267.8 HR=PW91D

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

[ 44, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.285599946975708, 0, 0, 1.0187000036239624, 0, -2.031599998474121, 1.0220999717712402, -1.941499948501587, -0.6266999840736389, -0.6815000176429749, 1.7985999584197998, 1.214900016784668, -0.6575000286102295, 0.6751999855041504, 2.0689001083374023, -1.3482999801635742, -0.5059999823570251, 1.7125999927520752, -2.1633999347686768, -0.5098999738693237, 0.5412999987602234, -2.1882998943328857, 0.6019999980926514, -0.3041999936103821, -1.3960000276565552, 1.749899983406067, -0.004900000058114529, 2.540299892425537, 0.25440001487731934, 0.9142000079154968, 3.015899896621704, 0.24160000681877136, -0.5906999707221985, 1.2819000482559204, -0.6175000071525574, -2.729099988937378, 0.6216999888420105, 0.7972999811172485, -2.4519999027252197, 1.858299970626831, -2.4165000915527344, -0.5148000121116638, 0.2874000072479248, -2.573199987411499, -0.44179999828338623, -0.24050000309944153, 2.7576000690460205, 1.5515999794006348, -0.19519999623298645, 0.7578999996185303, 3.072200059890747, -1.4355000257492065, -1.336300015449524, 2.4382998943328857, -2.8615000247955322, -1.3535000085830688, 0.37470000982284546, -2.9024999141693115, 0.6460999846458435, -1.1502000093460083, -1.5185999870300293, 2.668100118637085, -0.6090999841690063 ]

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

1,120.4752

null

PW91D

kJ/mol

null

1,022.540312

kJ/mol

MOPAC_972/PM7_reference

Ru(II)(H2O)6(2+) (BONPEZ)

972

2

5

O.O.O.O.O.O.[Ru+2]

3.1.0

O.O.O.O.O.O.[Ru]

2024.03.5

O.O.O.O.O.O.[Ru]

20240905

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

Ru(II)(H2O)6(2+) (BONPEZ) H=86.2 HR=PW91D

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

[ 44, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ru", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2246999740600586, 0, 0, -3.54830002784729, 0, -2.4207000732421875, -0.7864999771118164, 2.0411999225616455, 0.3926999866962433, -2.174299955368042, 0.13779999315738678, -0.22370000183582306, -1.5119999647140503, 0.48660001158714294, 2.182800054550171, 0.916700005531311, -2.006700038909912, -0.365200012922287, 2.4012999534606934, 0.8091999888420105, -0.5453000068664551, 3.047300100326538, -0.2669999897480011, 0.43540000915527344, -3.829699993133545, 0.7734000086784363, -2.92549991607666, -4.226900100708008, -0.6743999719619751, -2.555500030517578, -0.6754000186920166, 2.8710999488830566, -0.09350000321865082, -1.280900001525879, 2.2132999897003174, 1.2237000465393066, -2.7132999897003174, 0.1046999990940094, -1.0884000062942505, -2.796600103378296, 0.11050000041723251, 0.5230000019073486, -1.7546000480651855, 0.4733000099658966, 3.119800090789795, -0.830299973487854, -0.24269999563694, 2.05679988861084, 1.5788999795913696, -2.4231998920440674, -0.9369000196456909, 0.33070001006126404, -2.708400011062622, -0.006500000134110451 ]

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

360.6608

null

PW91D

kJ/mol

null

289.608112

kJ/mol

MOPAC_973/PM7_reference

Ru(II)N6(2+) (VIYMIZ)

973

2

1

C[C][N][Ru+2]([N][C]C)([N][C]C)([N][C]C)([N][C]C)[N][C]C

3.1.0

C[C-2][N-][Ru]([N-][C-2]C)([N-][C-2]C)([N-][C-2]C)([N-][C-2]C)[N-][C-2]C

2024.03.5

C[C][N][Ru]([N][C]C)([N][C]C)([N][C]C)([N][C]C)[N][C]C

20240905

[ "UHF", "CHARGE=2", "RELSCF=50", "XYZ", "PM7" ]

Ru(II)N6(2+) (VIYMIZ) H=415.9 HR=PW91D

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

[ 44, 7, 6, 6, 7, 7, 7, 7, 7, 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 ]

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

[ 0.00019999999494757503, -0.0013000000035390258, 0.00139999995008111, 2.200000047683716, 0.006399999838322401, -0.008799999952316284, 3.362299919128418, 0.0003000000142492354, -0.00559999980032444, 4.793300151824951, -0.00989999994635582, 0.00039999998989515007, -2.1995999813079834, -0.015399999916553497, 0.018200000748038292, -0.030400000512599945, 2.1982998847961426, -0.031300000846385956, 0.029899999499320984, -2.200900077819824, 0.03420000150799751, -0.03020000085234642, -0.04390000179409981, -2.197999954223633, 0.03020000085234642, 0.03999999910593033, 2.200500011444092, -3.3619000911712646, -0.02459999918937683, 0.029200000688433647, -0.05570000037550926, 3.3601999282836914, -0.04500000178813934, 0.05389999970793724, -3.3626999855041504, 0.04820000007748604, -0.05420000106096268, -0.07169999927282333, -3.3596999645233154, 0.054499998688697815, 0.06340000033378601, 3.362299919128418, -4.792699813842773, -0.03610000014305115, 0.04349999874830246, -0.09099999815225601, 4.7906999588012695, -0.06019999831914902, 0.08669999986886978, -4.793099880218506, 0.06430000066757202, -0.08780000358819962, -0.10740000009536743, -4.789899826049805, 0.08760000020265579, 0.09309999644756317, 4.792699813842773, 5.209799766540527, -0.7861999869346619, 0.6791999936103821, 5.221099853515625, -0.21279999613761902, -1.00600004196167, 5.224299907684326, 0.9599000215530396, 0.33320000767707825, -5.204599857330322, -0.7825999855995178, 0.7578999996185303, -5.225900173187256, -0.2833000123500824, -0.9506000280380249, -5.223199844360352, 0.9467999935150146, 0.3361000120639801, 0.8113999962806702, 5.24370002746582, 0.4059000015258789, -0.15039999783039093, 5.203499794006348, -1.0911999940872192, -0.9660000205039978, 5.1996002197265625, 0.4909000098705292, 1.007699966430664, -5.191500186920166, 0.5437999963760376, 0.05249999836087227, -5.230299949645996, -0.9577000141143799, -0.7700999975204468, -5.232399940490723, 0.6207000017166138, 0.8080999851226807, -0.6031000018119812, -5.224299907684326, -0.9704999923706055, -0.6601999998092651, -5.179999828338623, -0.1315000057220459, 0.9085000157356262, -5.240200042724609, 1.0012999773025513, -0.387800008058548, 5.206399917602539, -0.7778000235557556, -0.4359000027179718, 5.249499797821045, 0.06920000165700912, 1.12909996509552, 5.197000026702881 ]

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

1,740.1256

null

PW91D

kJ/mol

null

1,546.188832

kJ/mol

MOPAC_974/PM7_reference

Ru(III)(Ox)3(3-) (DUKNOM)

974

-3

2

O=C1O[Ru-3]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2

3.1.0

O=C1O[Ru]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

2024.03.5

C1(=O)C(=O)O[Ru]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

20240905

[ "CHARGE=-3", "UHF", "RELSCF=50", "PM7" ]

Ru(III)(Ox)3(3-) (DUKNOM) H=-479.3 HR=PW91D

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

[ 44, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6 ]

[ "Ru", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C" ]

[ 0, 0, 0, 2.3108999729156494, 0, 0, 0.9708999991416931, 0, -2.0352001190185547, 4.285399913787842, -0.0957999974489212, -1.0242999792099, 2.671099901199341, -0.2703000009059906, -3.4410998821258545, -2.2834999561309814, -0.0017999999690800905, 0.01679999940097332, -0.9564999938011169, 1.3746000528335571, -1.5595999956130981, -4.2469000816345215, 0.5016000270843506, -0.8906999826431274, -2.7081000804901123, 2.4551000595092773, -2.3945999145507812, -0.9690999984741211, 0.010599999688565731, 2.0408999919891357, 0.9621000289916992, -1.3948999643325806, 1.5663000345230103, -1.0530999898910522, -0.4251999855041504, 4.219099998474121, 1.1556999683380127, -2.226900100708008, 3.6219000816345215, 3.059299945831299, -0.08330000191926956, -1.0125999450683594, 2.19950008392334, -0.1298999935388565, -2.320199966430664, -3.0308001041412354, 0.6248999834060669, -0.7857999801635742, -2.193700075149536, 1.594599962234497, -1.6875, -0.5741000175476074, -0.5619000196456909, 3.100600004196167, 0.6414999961853027, -1.4954999685287476, 2.782900094985962 ]

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

-2,005.3912

null

PW91D

kJ/mol

null

-1,765.45972

kJ/mol

MOPAC_975/PM7_reference

Ru(III)Cl4N2(-) (JAYSOR)

975

-1

2

Cl[Ru-]1(Cl)(Cl)(Cl)N2C=CC=CC2=C2N1C=CC=C2

3.1.0

Cl[Ru]1(Cl)(Cl)(Cl)N2C=CC=CC2=C2C=CC=CN21

2024.03.5

C1=CC2=C3C=CC=CN3[Ru](N2C=C1)(Cl)(Cl)(Cl)Cl

20240905

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

Ru(III)Cl4N2(-) (JAYSOR) H=-94.1 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 ]

[ 44, 17, 17, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 17, 17, 7, 6, 6, 6, 6, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.979599952697754, 0, 0, -0.3352999985218048, 0, -2.276400089263916, 0.2515999972820282, 2.2009999752044678, 0.5752000212669373, 0.40209999680519104, 2.5771000385284424, 1.9003000259399414, 0.5515000224113464, 3.9540998935699463, 2.2283999919891357, 0.557200014591217, 4.89169979095459, 1.2174999713897705, 0.41679999232292175, 4.490900039672852, -0.12280000001192093, 0.2669000029563904, 3.1249001026153564, -0.3935999870300293, 0.6597999930381775, 4.240200042724609, 3.2655999660491943, 0.671500027179718, 5.947000026702881, 1.4483000040054321, 0.4246000051498413, 5.2133002281188965, -0.9218999743461609, 0.15330000221729279, 2.7221999168395996, -1.4155999422073364, -1.9155999422073364, 0.34369999170303345, 0.3790999948978424, -0.0982000008225441, -2.2880001068115234, -0.2784000039100647, 0.24879999458789825, 0.2483000010251999, 2.2574000358581543, 0.39340001344680786, 1.503100037574768, 2.8269999027252197, 0.20309999585151672, -0.8431000113487244, 3.031399965286255, 0.5145000219345093, 1.6240999698638916, 4.240200042724609, 0.3163999915122986, -0.7760000228881836, 4.426000118255615, 0.06870000064373016, -1.7927000522613525, 2.483099937438965, 0.47620001435279846, 0.4878999888896942, 5.020299911499023, 0.6333000063896179, 2.606100082397461, 4.67710018157959, 0.2806999981403351, -1.670799970626831, 5.024700164794922, 0.5683000087738037, 0.5602999925613403, 6.100399971008301 ]

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

-393.7144

null

PW91D

kJ/mol

null

-337.037936

kJ/mol

MOPAC_976/PM7_reference

Ru(III)Cl6(3-) (YOJBUU01)

976

-3

2

Cl[Ru-3](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Ru](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Ru](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Ru(III)Cl6(3-) (YOJBUU01) H=-65.7 HR=PW91D

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

[ 44, 17, 17, 17, 17, 17, 17 ]

[ "Ru", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.521899938583374, 0, 0, -2.5299999713897705, 0, -0.0027000000700354576, -0.8166999816894531, -2.5288000106811523, 0.14110000431537628, -0.45080000162124634, 0.8919000029563904, -2.3180999755859375, 0.4041999876499176, -0.8061000108718872, 2.3515000343322754, 0.8170999884605408, 2.5488998889923096, -0.04780000075697899 ]

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

-274.8888

null

PW91D

kJ/mol

null

-95.537456

kJ/mol

MOPAC_977/PM7_reference

Ru(III)N2Cl4(-) (FUMWIT)

977

-1

2

Cl[Ru-](N1CNCC1)(N1CNCC1)(Cl)(Cl)Cl

3.1.0

Cl[Ru](Cl)(Cl)(Cl)(N1CCNC1)N1CCNC1

2024.03.5

C1CN(CN1)[Ru](N2CCNC2)(Cl)(Cl)(Cl)Cl

20240905

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

Ru(III)N2Cl4(-) (FUMWIT) H=-92.5 HR=PW91D

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

[ 44, 7, 17, 7, 6, 6, 6, 17, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 1.8257999420166016, 0, 0, -0.02850000001490116, 0, -2.166599988937378, 3.33489990234375, 0.41920000314712524, 1.7907999753952026, 2.849400043487549, -1.0293999910354614, -0.1316000074148178, 3.869999885559082, -0.7383999824523926, 1.0190999507904053, 2.3315000534057617, 1.0636999607086182, 0.8916000127792358, 0.24879999458789825, -0.5270000100135803, 2.4914000034332275, -1.8610999584197998, 0.18080000579357147, 0.04800000041723251, -2.566200017929077, -0.10220000147819519, 1.302299976348877, -2.806299924850464, 0.7426999807357788, -0.9225000143051147, -4.0289998054504395, 0.3840000033378601, 1.0712000131607056, -3.996299982070923, 1.2252000570297241, -0.15860000252723694, 2.3898000717163086, -2.0362000465393066, -0.03840000182390213, 4.853700160980225, -0.44589999318122864, 0.6083999872207642, 1.465499997138977, 1.5118000507354736, 1.4644999504089355, -2.0717999935150146, 0.45329999923706055, 2.134399890899658, -2.3297998905181885, 1.5693999528884888, -1.5015000104904175, -4.427199840545654, 0.9416999816894531, 1.931399941444397, 2.8750998973846436, 0.093299999833107, 2.646699905395508, 3.330899953842163, -0.9697999954223633, -1.1275999546051025, 4.0183000564575195, -1.6172000169754028, 1.6655999422073364, 2.841200113296509, 1.8610999584197998, 0.3034999966621399, -2.512200117111206, -1.1842999458312988, 1.5429999828338623, -3.146199941635132, -0.050599999725818634, -1.631100058555603, -4.7052998542785645, -0.4708999991416931, 0.8794000148773193, -3.88319993019104, 2.2079999446868896, 0.08699999749660492, -0.2304999977350235, -2.1673998832702637, 0.07460000365972519, -0.05689999833703041, 2.457200050354004, -0.400299996137619 ]

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

-387.02

null

PW91D

kJ/mol

null

-516.84952

kJ/mol

MOPAC_978/PM7_reference

Ru(III)N3Br3 (PIDNAR)

978

0

1

[O][N][Ru]1(Br)(Br)(Br)[NH2]CC[NH2]1

3.1.0

[O-][N-][Ru]1(Br)(Br)(Br)[NH2+]CC[NH2+]1

2024.03.5

C1C[NH2][Ru]([NH2]1)([N][O])(Br)(Br)Br

20240905

[ "UHF", "PM7" ]

Ru(III)N3Br3 (PIDNAR) H=-73.8 HR=PW91D

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

[ 44, 35, 35, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 35, 8, 7 ]

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

[ 0, 0, 0, 2.65120005607605, 0, 0, -0.7649000287055969, 0, -2.5088999271392822, 0.19679999351501465, -2.216200113296509, -0.13920000195503235, -0.066600002348423, 1.8770999908447266, -0.1005999967455864, 0.741100013256073, -2.7430999279022217, 1.1464999914169312, 0.17249999940395355, -1.8986999988555908, 2.3101999759674072, 0.8346999883651733, -2.3857998847961426, -0.9205999970436096, -0.7041000127792358, -2.635200023651123, -0.36890000104904175, 1.537500023841858, -0.334199994802475, 2.5876998901367188, -0.045099999755620956, 0.16740000247955322, 2.5615999698638916, 1.8559000492095947, -2.6786999702453613, 1.128100037574768, 0.48429998755455017, -3.814199924468994, 1.294800043106079, -0.9466999769210815, -1.9200999736785889, 2.2846999168395996, 0.48190000653266907, -2.34089994430542, 3.280900001525879, -2.5999999046325684, -0.41999998688697815, 0.39329999685287476, -0.08139999955892563, 3.0557000637054443, -0.16439999639987946, 0.6313999891281128, -0.4894999861717224, 2.15939998626709 ]

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

-308.7792

null

PW91D

kJ/mol

null

-188.65656

kJ/mol

MOPAC_979/PM7_reference

Ru(III)N3Cl3 (PIDMUK)

979

0

1

[O][N][Ru]1(Cl)(Cl)(Cl)[NH2]CC[NH2]1

3.1.0

[O-][N-][Ru]1(Cl)(Cl)(Cl)[NH2+]CC[NH2+]1

2024.03.5

C1C[NH2][Ru]([NH2]1)([N][O])(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Ru(III)N3Cl3 (PIDMUK) H=-98.8 HR=PW91D

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

[ 44, 17, 17, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 17, 8, 7 ]

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

[ 0, 0, 0, 2.3071999549865723, 0, 0, -0.7337999939918518, 0, -1.9496999979019165, 0.373199999332428, -2.2643001079559326, -0.2881999909877777, -0.11379999667406082, 1.9501999616622925, 0.0771000012755394, 1.0968999862670898, -2.984600067138672, 0.7915999889373779, 0.5467000007629395, -2.484100103378296, 2.148900032043457, -0.5210000276565552, -2.7813000679016113, 2.261399984359741, 1.1039999723434448, -2.9535000324249268, 2.984800100326538, 0.989300012588501, -4.0843000411987305, 0.7113999724388123, 2.186500072479248, -2.7530999183654785, 0.7148000001907349, -0.4875999987125397, -2.730799913406372, -0.5557000041007996, -0.029600000008940697, -0.5651000142097473, 2.765199899673462, 1.575600028038025, -0.6776999831199646, 2.390500068664551, 0.9527999758720398, -2.140700101852417, -1.125499963760376, -1.8792999982833862, -0.6699000000953674, 0.8022000193595886, -0.24320000410079956, 3.125, 0.18000000715255737, 0.6453999876976013, -1.0033999681472778, 2.1435000896453857 ]

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

-413.3792

null

PW91D

kJ/mol

null

-257.290896

kJ/mol

MOPAC_980/PM7_reference

Ru(III)N3I3 (PIDNEV)

980

0

1

[O][N][Ru]1(I)(I)(I)[NH2]CC[NH2]1

3.1.0

[O-][N-][Ru]1(I)(I)(I)[NH2+]CC[NH2+]1

2024.03.5

C1C[NH2][Ru]([NH2]1)([N][O])(I)(I)I

20240905

[ "UHF", "PM7" ]

Ru(III)N3I3 (PIDNEV) H=-34.7 HR=PW91D

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

[ 44, 53, 53, 7, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 53, 8 ]

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

[ 0, 0, 0, 2.8554999828338623, 0, 0, 0.12449999898672104, 0, -2.710599899291992, 0.09369999915361404, -2.283099889755249, 0.065700002014637, -0.10790000110864639, -0.47859999537467957, 2.286799907684326, -0.17100000381469727, 1.9046000242233276, -0.07670000195503235, 0.5651000142097473, -2.6975998878479004, 1.4220999479293823, -0.2240999937057495, -1.9448000192642212, 2.51419997215271, 0.7455999851226807, -2.60260009765625, -0.6535999774932861, -0.815500020980835, -2.690200090408325, -0.15189999341964722, 0.8306999802589417, -0.13369999825954437, 2.496299982070923, -0.76910001039505, 0.04050000011920929, 2.8580000400543213, 1.6552000045776367, -2.4672000408172607, 1.506600022315979, 0.46219998598098755, -3.794800043106079, 1.5753999948501587, 0.15320000052452087, -2.246999979019165, 3.5165998935699463, -1.3028000593185425, -2.227799892425537, 2.4856998920440674, -2.7720000743865967, -0.29600000381469727, 0.32499998807907104, -0.28859999775886536, 3.078200101852417, -0.09520000219345093 ]

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

-145.1848

null

PW91D

kJ/mol

null

-116.834016

kJ/mol

MOPAC_981/PM7_reference

Ru(III)N6(3+) (NEFYAY)

981

3

6

[NH3][Ru+3](N1[CH]C=CC=C1)([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Ru]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "CHARGE=3", "UHF", "SEXTET", "XYZ", "PM7" ]

Ru(III)N6(3+) (NEFYAY) H=629.6 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 ]

[ 44, 7, 7, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ -0.025200000032782555, -0.04969999939203262, 0.052799999713897705, 2.120300054550171, 0.32440000772476196, -0.3452000021934509, 0.12720000743865967, 2.221400022506714, -0.1670999974012375, -2.300800085067749, -0.24220000207424164, 0.2590000033378601, 4.865900039672852, -0.07880000025033951, 0.0746999979019165, 4.416900157928467, 0.8313999772071838, -0.8824999928474426, 3.0423998832702637, 1.0096999406814575, -1.0678999423980713, -0.3499999940395355, -2.3059000968933105, 0.27000001072883606, 1.7704999446868896, -1.0973999500274658, 1.1490000486373901, 4.249499797821045, -1.5151000022888184, 1.5846999883651733, 5.951000213623047, -0.23690000176429749, 0.2410999983549118, 5.138599872589111, 1.409000039100647, -1.4910999536514282, 2.6617000102996826, 1.7202999591827393, -1.8151999711990356, 0.12120000272989273, 0.07159999758005142, -2.2260000705718994, -0.3465999960899353, -0.17170000076293945, 2.3159000873565674, -2.8153998851776123, -0.8616999983787537, 0.880299985408783, -2.6201000213623047, -0.4494999945163727, -0.6866999864578247, -2.6245999336242676, 0.7032999992370605, 0.45989999175071716, -0.6539999842643738, 2.490000009536743, 0.42989999055862427, -0.003700000001117587, 2.706700086593628, -1.0494999885559082, 0.9667999744415283, 2.607100009918213, 0.2603999972343445, -0.31779998540878296, -2.827899932861328, 1.142899990081787, -1.1319999694824219, -2.68530011177063, -0.2606000006198883, 0.4952000081539154, -2.5583999156951904, -0.2498999983072281, -0.6481999754905701, -0.5526999831199646, -2.4637999534606934, 0.9678999781608582, -0.35499998927116394, -2.597100019454956, -0.03060000017285347, 0.929099977016449, -2.748800039291382, -0.29649999737739563, -1.0228999853134155, 2.8705999851226807, 0.49000000953674316, 0.3725999891757965, 2.544800043106079, -1.1368999481201172, 0.358599990606308, 2.6779000759124756, 2.5664000511169434, -0.5666999816894531, 0.5900999903678894, 3.919300079345703, -0.7910000085830688, 0.8238999843597412 ]

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

2,634.2464

null

PW91D

kJ/mol

null

2,546.687832

kJ/mol

MOPAC_982/PM7_reference

Ru(III)O3N3(2+) (GOKBIR)

982

2

C[C]1C=C(C)O[Ru+2](O1)([NH3])([NH3])[NH3].O

3.1.0

CC1=C[C-](C)O[Ru]([NH3+])([NH3+])([NH3+])O1.O

2024.03.5

CC1=C[C](C)O[Ru]([NH3])([NH3])([NH3])O1.O

20240905

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

Ru(III)O3N3(2+) (GOKBIR) H=181.6 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 ]

[ 44, 8, 8, 7, 8, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.099299907684326, 0, 0, 0.5644000172615051, 0, -2.0276999473571777, -1.8645000457763672, 0.29989999532699585, -1.3008999824523926, 1.142699956893921, 2.0599000453948975, -0.9334999918937683, 2.8696000576019287, -0.14669999480247498, -2.178800106048584, 1.6014000177383423, -0.09520000219345093, -2.762399911880493, 1.3717999458312988, -0.14959999918937683, -4.2256999015808105, 0.6209999918937683, 0.056299999356269836, 2.206700086593628, -1.5162999629974365, -1.3361999988555908, 1.0089000463485718, 5.112500190734863, 0.6218000054359436, -0.6114000082015991, 4.931600093841553, -1.118499994277954, -0.367900013923645, 4.424699783325195, 0.007499999832361937, 0.9075999855995178, 3.7402000427246094, -0.23669999837875366, -2.8376998901367188, 1.996999979019165, 0.5835999846458435, -4.774199962615967, 0.32519999146461487, 0.0348999984562397, -4.514999866485596, 1.6461000442504883, -1.1424000263214111, -4.640200138092041, 1.5735000371932983, 2.836199998855591, -1.2855000495910645, 0.5561000108718872, 2.335900068283081, -0.19519999623298645, -2.1222000122070312, -0.42559999227523804, -1.9577000141143799, -2.707200050354004, 0.7211999893188477, -0.9323999881744385, -1.3729000091552734, 1.031599998474121, -1.8279000520706177, 0.19779999554157257, 0.855400025844574, 2.668299913406372, 0.6414999961853027, -0.7164999842643738, 2.8580000400543213, 1.6003999710083008, 0.3091999888420105, 2.020900011062622, -2.437299966812134, -1.475600004196167, 0.6087999939918518, -0.8913999795913696, -2.0689001083374023, 0.5972999930381775, -1.5976999998092651, -1.5197999477386475, 2.001499891281128, 3.0878000259399414, -0.09520000219345093, -0.8016999959945679, 4.434000015258789, -0.14390000700950623, -0.18330000340938568 ]

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

759.8144

null

PW91D

kJ/mol

null

740.96548

kJ/mol

MOPAC_983/PM7_reference

Ru(III)O6 (ACACRU)

983

0

6

C[C]1C=C(C)O[Ru]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Ru]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3

2024.03.5

CC1=C[C](C)O[Ru]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C

20240905

[ "UHF", "SEXTET", "PM7" ]

Ru(III)O6 (ACACRU) H=-264.2 HR=PW91D

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

[ 44, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.225399971008301, 0, 0, 0.8120999932289124, 0, -2.028599977493286, -2.2562999725341797, 0.7720000147819519, -1.361299991607666, -2.634399890899658, 1.214900016784668, -2.736299991607666, 1.840000033378601, 0.1979999989271164, -2.7126998901367188, 1.6486999988555908, 0.2978000044822693, -4.197999954223633, 3.1038999557495117, 0.3122999966144562, -2.1229000091552734, 1.521399974822998, 2.8371999263763428, 1.2484999895095825, 2.0227999687194824, 4.249899864196777, 1.0235999822616577, 1.6013000011444092, 2.308300018310547, 2.564300060272217, 1.2122000455856323, 1.0103000402450562, 2.847899913787842, 1.3011000156402588, 0.45410001277923584, 4.244999885559082, 3.21589994430542, 0.21570000052452087, -0.7263000011444092, 4.544099807739258, 0.35280001163482666, -0.039000000804662704, -1.5784000158309937, -0.06629999727010727, 1.2680000066757202, -1.51010000705719, -0.301800012588501, -1.3007999658584595, 1.0882999897003174, 2.2309999465942383, 0.26910001039505005, 0.7710000276565552, 0.2101999968290329, 1.9812999963760376, -2.621500015258789, 1.045699954032898, 3.205399990081787, -2.100100040435791, 2.592099905014038, 2.513400077819824, -3.7732999324798584, 2.035599946975708, 2.285799980163574, -3.239300012588501, 2.3385000228881836, -0.29490000009536743, -2.53439998626709, 0.3831000030040741, -3.4489998817443848, -1.9740999937057495, 2.0234999656677246, -3.078000068664551, -3.668299913406372, 1.5736000537872314, -2.7797999382019043, 1.909600019454956, 1.3013999462127686, -4.558899879455566, 0.6013000011444092, 0.10360000282526016, -4.4791998863220215, 2.2792000770568848, -0.42399999499320984, -4.731900215148926, 3.976099967956543, 0.4846999943256378, -2.7276999950408936, 1.4609999656677246, 4.9629998207092285, 1.636299967765808, 3.080399990081787, 4.334799766540527, 1.2919000387191772, 1.9128999710083008, 4.545599937438965, -0.027300000190734863, 1.9780999422073364, 2.9381000995635986, 3.3524999618530273, 0.6862000226974487, 1.0403000116348267, 4.938899993896484, 0.9441999793052673, -0.5867000222206116, 4.280399799346924, 2.3336000442504883, 0.4700999855995178, 4.611800193786621, 4.903600215911865, 1.3890999555587769, -0.10119999945163727, 5.303800106048584, -0.29330000281333923, -0.49459999799728394, 4.47189998626709, 0.09549999982118607, 1.0288000106811523, -2.3089001178741455, 1.003999948501587, 1.086300015449524, -2.7288999557495117, 1.7091000080108643, 2.3348000049591064, -2.6338000297546387, 1.4430999755859375, -0.1972000002861023 ]

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

-1,105.4128

null

PW91D

kJ/mol

null

-898.476344

kJ/mol

MOPAC_984/PM7_reference

Ru(IV)Cl6(2-) (YARREP)

984

-2

1

Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Ru](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Ru](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Ru(IV)Cl6(2-) (YARREP) H=-159.2 HR=PW91D

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

[ 44, 17, 17, 17, 17, 17, 17 ]

[ "Ru", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1856000423431396, 0, 0, 0.0012000000569969416, 0, -2.223299980163574, -0.0006000000284984708, 2.2114999294281006, -0.039500001817941666, -2.1846001148223877, 0.0013000000035390258, -0.0020000000949949026, -0.0012000000569969416, -0.000699999975040555, 2.2183001041412354, 0.000699999975040555, -2.2123000621795654, 0.03869999945163727 ]

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

-666.0928

null

PW91D

kJ/mol

null

-654.4822

kJ/mol

MOPAC_985/PM7_reference

Ru(IV)S6Cl (ETCCRU)

985

0

1

CCN(C(=S)S[Ru]1(Cl)S[C](SS[C](S1)N(CC)CC)N(CC)CC)CC

3.1.0

CCN(CC)C(=S)S[Ru]1(Cl)S[C-](N(CC)CC)SS[C-](N(CC)CC)S1

2024.03.5

CCN(CC)C(=S)S[Ru]1(S[C](N(CC)CC)SS[C](N(CC)CC)S1)Cl

20240905

[ "UHF", "PM7" ]

Ru(IV)S6Cl (ETCCRU) H=-56.4 HR=PW91D

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

[ 44, 16, 16, 17, 16, 16, 16, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 16 ]

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

[ 0, 0, 0, 4.139200210571289, 0, 0, 1.2925000190734863, 0, -1.115399956703186, -0.17649999260902405, 2.458199977874756, 0.24899999797344208, -2.6491000652313232, -1.9763000011444092, -2.9762001037597656, -0.02539999969303608, -0.3903999924659729, 1.628000020980835, 2.8596999645233154, -0.19009999930858612, 1.6045000553131104, 3.052000045776367, 0.04039999842643738, -1.3308000564575195, 3.4953999519348145, 0.11010000109672546, -2.5961999893188477, 4.93720006942749, 0.13979999721050262, -2.9214000701904297, 2.620300054550171, 0.17759999632835388, -3.7867000102996826, 5.4670000076293945, 1.5750000476837158, -2.9414000511169434, 2.2913999557495117, -1.222599983215332, -4.309199810028076, -2.3677000999450684, -0.46970000863075256, -2.2832999229431152, -2.8150999546051025, 0.680899977684021, -2.824199914932251, -2.532099962234497, 2.0292000770568848, -2.285099983215332, -3.640199899673462, 0.694100022315979, -4.050600051879883, -1.242799997329712, 2.592600107192993, -2.887500047683716, -5.129700183868408, 0.6036999821662903, -3.7123000621795654, 1.5046000480651855, -0.3587999939918518, 2.581899881362915, 1.4285000562667847, -0.4587000012397766, 3.9149999618530273, 0.18639999628067017, -0.6079000234603882, 4.694799900054932, 2.658900022506714, -0.40459999442100525, 4.734600067138672, -0.10670000314712524, -2.0840001106262207, 4.983799934387207, 2.9937000274658203, 1.0377999544143677, 5.122799873352051, 5.51800012588501, -0.4796000123023987, -2.1947999000549316, 5.093500137329102, -0.3474999964237213, -3.91129994392395, 3.132999897003174, 0.7757999897003174, -4.573299884796143, 1.6812000274658203, 0.7355999946594238, -3.553499937057495, 6.538700103759766, 1.5917999744415283, -3.1754000186920166, 5.343500137329102, 2.0643999576568604, -1.9638999700546265, 4.948599815368652, 2.1944000720977783, -3.6802000999450684, 3.190000057220459, -1.7913000583648682, -4.565199851989746, 1.732699990272522, -1.809399962425232, -3.561500072479248, 1.660599946975708, -1.1687999963760376, -5.203700065612793, -2.4576001167297363, 2.010499954223633, -1.166100025177002, -3.393899917602539, 2.694700002670288, -2.5083000659942627, -3.3485000133514404, -0.1429000049829483, -4.731500148773193, -3.424799919128418, 1.6274000406265259, -4.61870002746582, -0.3684000074863434, 1.9840999841690063, -2.598400115966797, -1.0465999841690063, 3.6006999015808105, -2.4974000453948975, -1.2776000499725342, 2.645699977874756, -3.9769999980926514, -5.366000175476074, -0.3395000100135803, -3.197999954223633, -5.453400135040283, 1.4192999601364136, -3.0578999519348145, -5.739999771118164, 0.6345999836921692, -4.6230998039245605, 0.2858999967575073, -0.039000000804662704, 5.646599769592285, -0.6732000112533569, -0.14429999887943268, 4.153200149536133, 2.522700071334839, -1.0354000329971313, 5.640100002288818, 3.5123000144958496, -0.8551999926567078, 4.168099880218506, 0.7049000263214111, -2.562999963760376, 5.540999889373779, -1.0261000394821167, -2.1937999725341797, 5.5680999755859375, -0.24079999327659607, -2.6494998931884766, 4.050099849700928, 3.9070000648498535, 1.0785000324249268, 5.727099895477295, 2.185800075531006, 1.5110000371932983, 5.688600063323975, 3.1693999767303467, 1.6527999639511108, 4.225800037384033, -1.482300043106079, -0.337799996137619, -0.7588000297546387 ]

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

-235.9776

null

PW91D

kJ/mol

null

-302.1894

kJ/mol

MOPAC_986/PM7_reference

RuC10 (BEPJIP)

986

0

1

c1ccccc1.[CH2]C([Ru]C#N)[CH2]

3.1.0

[CH2-]C([CH2-])[Ru]C#N.c1ccccc1

2024.03.5

[CH2]C([CH2])[Ru]C#N.C1=CC=CC=C1

20240905

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

RuC10 (BEPJIP) H=92.2 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 ]

[ 44, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6 ]

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

[ 0, 0, 0, 2.244499921798706, 0, 0, 1.711300015449524, 0, 1.304800033569336, -0.5152999758720398, -2.2100000381469727, -0.037700001150369644, 0.3698999881744385, 1.7963999509811401, -0.8317000269889832, 0.9229000210762024, 1.0916999578475952, 1.7263000011444092, -1.2898999452590942, -1.5993000268936157, 0.9724000096321106, -2.1191000938415527, -0.486299991607666, 0.6574000120162964, -2.149600028991699, 0.02630000002682209, -0.6556000113487244, 2.747499942779541, -0.8774999976158142, -0.38370001316070557, 2.5815000534057617, 0.9036999940872192, -0.4959000051021576, 1.8496999740600586, -0.8665000200271606, 1.958799958229065, 0.06369999796152115, -3.1071999073028564, 0.17810000479221344, -0.04179999977350235, -2.245500087738037, -2.16510009765625, -1.46589994430542, -0.24860000610351562, -2.7119998931884766, 0.40299999713897705, 1.0520999431610107, 2.674299955368042, 1.1289000511169434, 2.1131999492645264, 1.4263999462127686, -1.312600016593933, -2.018199920654297, 1.9780999422073364, -2.771199941635132, -0.06629999727010727, 1.4256000518798828, -2.826900005340576, 0.8436999917030334, -0.9164000153541565, 0.49309998750686646, 2.819000005722046, -1.3737000226974487, -0.5773000121116638, -1.7182999849319458, -1.3732999563217163, -1.3738000392913818, -0.5983999967575073, -1.6800999641418457 ]

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

385.7648

null

PW91D

kJ/mol

null

342.673784

kJ/mol

MOPAC_987/PM7_reference

RuC10 (CEJLOS)

987

0

1

C1CC23C=CC([CH]2)[Ru]23C3(C1)C=CC2[CH]3

3.1.0

C1=CC23[CH-]C1[Ru]21C2C=CC1([CH-]2)CCC3

2024.03.5

C1CC23C=CC([CH]2)[Ru]34C5C=CC4(C1)[CH]5

20240905

[ "UHF", "PM7" ]

RuC10 (CEJLOS) H=54.3 HR=PW91D

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

[ 44, 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, 6, 6 ]

[ "Ru", "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", "C", "C" ]

[ 0, 0, 0, 2.200900077819824, 0, 0, 1.0147000551223755, 0, -3.052000045776367, 0.9733999967575073, 0.671999990940094, 1.8619999885559082, 1.7365000247955322, 1.1442999839782715, 0.7391999959945679, 2.9516000747680664, 0.023900000378489494, -1.2862999439239502, 2.178299903869629, 0.7851999998092651, -2.393699884414673, -0.2003999948501587, -0.018799999728798866, -2.190700054168701, -0.8551999926567078, -1.190500020980835, -1.6792000532150269, -1.917099952697754, -0.7745000123977661, -0.8122000098228455, -1.9453999996185303, 0.6596999764442444, -0.8052999973297119, -0.8980000019073486, 1.1279000043869019, -1.6712000370025635, 2.0322000980377197, -2.1868999004364014, 0.46320000290870667, 0.6044999957084656, -1.4101999998092651, 2.6043999195098877, 0.5924999713897705, 1.2826000452041626, 2.661600112915039, 2.0048999786376953, 2.167799949645996, 0.5503000020980835, 3.939500093460083, 0.5105000138282776, -1.135699987411499, 3.165600061416626, -1.0099999904632568, -1.625599980354309, 1.7690000534057617, 1.7203999757766724, -1.9569000005722046, 2.893399953842163, 1.0839999914169312, -3.1819000244140625, 1.3437999486923218, -1.035599946975708, -3.273900032043457, 0.7735999822616577, 0.46459999680519104, -4.032400131225586, -0.6401000022888184, -2.205399990081787, -1.9621000289916992, -2.6451001167297363, -1.420699954032898, -0.353300005197525, -2.708899974822998, 1.2718000411987305, -0.358599990606308, -0.737500011920929, 2.1494998931884766, -1.964400053024292, 1.7610000371932983, -1.1740000247955322, 0.7009999752044678, 0.9900000095367432, -0.7623000144958496, 1.836300015449524 ]

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

227.1912

null

PW91D

kJ/mol

null

258.575384

kJ/mol

MOPAC_988/PM7_reference

RuC10 (JODLIX)

988

0

1

[CH2]C([Ru]C1[CH]C=CC=C1)([CH2])[CH2]

3.1.0

[CH2-]C([CH2-])([CH2-])[Ru]C1C=CC=C[CH-]1

2024.03.5

[CH2]C([CH2])([CH2])[Ru]C1C=CC=C[CH]1

20240905

[ "UHF", "PM7" ]

RuC10 (JODLIX) H=74.9 HR=PW91D

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

[ 44, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.037899971008301, 0, 0, 1.7841999530792236, 0, 1.4009000062942505, -1.8154000043869019, 0.781000018119812, 1.13100004196167, -1.8050999641418457, -0.636900007724762, 1.2274999618530273, -1.753600001335144, -1.426300048828125, 0.06270000338554382, -1.7942999601364136, -0.7907999753952026, -1.218999981880188, -1.802899956703186, 0.5993000268936157, -1.315000057220459, -1.7552000284194946, 1.40339994430542, -0.13079999387264252, 1.8960000276565552, 0.902400016784668, 1.9835000038146973, 1.8956999778747559, -0.9021000266075134, 1.9839999675750732, 1.8818999528884888, -2.168800115585327, -0.20589999854564667, 1.8691999912261963, -1.266700029373169, -1.769700050354004, 1.8672000169754028, 1.2697999477386475, -1.7682000398635864, 1.8834999799728394, 2.169100046157837, -0.2029000073671341, -1.8985999822616577, 1.3825000524520874, 2.0371999740600586, -1.88100004196167, -1.1090999841690063, 2.2088000774383545, -1.7892999649047852, -2.5132999420166016, 0.12540000677108765, -1.858199954032898, -1.4118000268936157, -2.114500045776367, -1.8704999685287476, 1.092900037765503, -2.2855000495910645, -1.8011000156402588, 2.4890999794006348, -0.218299999833107, 1.7711000442504883, -1.2125999927520752, -0.6958000063896179, 1.7710000276565552, 1.2137999534606934, -0.6938999891281128 ]

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

313.3816

null

PW91D

kJ/mol

null

316.251824

kJ/mol

MOPAC_989/PM7_reference

RuC9I (BEPJEL)

989

0

1

c1ccccc1.[CH2]C([Ru])[CH2].[I]

3.1.0

I.[CH2-]C([CH2-])[Ru].c1ccccc1

2024.03.5

[CH2]C([CH2])[Ru].C1=CC=CC=C1.[I]

20240905

[ "UHF", "PM7" ]

RuC9I (BEPJEL) H=49.6 HR=PW91D

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

[ 44, 53, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.796999931335449, 0, 0, 0.2513999938964844, 0, -2.2255001068115234, -0.39820000529289246, -1.1589000225067139, -1.7604999542236328, 0.24979999661445618, -2.0406999588012695, -0.8733999729156494, -2.138700008392334, 0.9175000190734863, 0.18199999630451202, -1.1224000453948975, 1.9140000343322754, 0.3314000070095062, -0.15379999577999115, 1.7759000062942505, 1.350600004196167, -0.12639999389648438, 0.5985000133514404, 2.150599956512451, -1.0693000555038452, -0.42899999022483826, 1.9266999959945679, -2.1110999584198, -0.23469999432563782, 0.9643999934196472, -0.3100999891757965, 0.7497000098228455, -2.7708001136779785, -0.3151000142097473, -2.8320999145507812, -0.39430001378059387, 1.2936999797821045, -2.3117001056671143, -0.9603999853134155, -2.9500999450683594, 1.0957000255584717, -0.5242000222206116, -1.1812000274658203, 2.833899974822998, -0.2524000108242035, 0.5436999797821045, 2.591099977493286, 1.563099980354309, 0.5906000137329102, 0.5192999839782715, 2.973099946975708, -1.0867999792099, -1.3121000528335571, 2.5671000480651855, -2.8991000652313232, -0.9843999743461609, 0.8855999708175659, 1.2975000143051147, 0.02710000053048134, -2.5004000663757324, -1.455399990081787, -1.3206000328063965, -2.0048000812530518 ]

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

207.5264

null

PW91D

kJ/mol

null

158.925056

kJ/mol

MOPAC_990/PM7_reference

RuCl4N2 (MAWFAR)

990

0

1

C[C][N][Ru]([N][C]C)(Cl)(Cl)(Cl)Cl

3.1.0

C[C-2][N-][Ru](Cl)(Cl)(Cl)(Cl)[N-][C-2]C

2024.03.5

C[C][N][Ru]([N][C]C)(Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

RuCl4N2 (MAWFAR) H=-18.8 HR=PW91D

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

[ 44, 17, 7, 6, 6, 1, 1, 1, 6, 6, 1, 1, 1, 17, 17, 17, 7 ]

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

[ 0, 0, 0, 2.258500099182129, 0, 0, 0.41909998655319214, 0, -2.1417999267578125, 0.5978000164031982, 0.1467999964952469, -3.2774999141693115, 0.7997999787330627, 0.3328000009059906, -4.684000015258789, 0.37119999527931213, 1.2900999784469604, -5.040999889373779, 0.33059999346733093, -0.47440001368522644, -5.280399799346924, 1.876099944114685, 0.3440999984741211, -4.948599815368652, -0.6564000248908997, 0.06109999865293503, 3.274199962615967, -0.9391999840736389, 0.0763000026345253, 4.678800106048584, -0.13590000569820404, -0.40290001034736633, 5.271999835968018, -1.8804999589920044, -0.4578999876976013, 4.916800022125244, -1.0509999990463257, 1.1097999811172485, 5.0644001960754395, -0.0478999987244606, 2.2204999923706055, 0.41100001335144043, -2.2590999603271484, 0.01489999983459711, -0.017100000753998756, 0.05000000074505806, -2.2100000381469727, -0.41909998655319214, -0.43720000982284546, 0.03669999912381172, 2.1363000869750977 ]

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

-78.6592

null

PW91D

kJ/mol

null

-239.3248

kJ/mol

MOPAC_991/PM7_reference

RuN2(CO)2Br2 (TAWVOC)

991

0

1

[O][C][Ru]1(Br)(Br)([C][O])N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

[O-][C-2][Ru]1(Br)(Br)([C-2][O-])N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Ru]2([C][O])([C][O])(Br)Br

20240905

[ "UHF", "PM7" ]

RuN2(CO)2Br2 (TAWVOC) H=-65.1 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 ]

[ 44, 6, 6, 35, 7, 35, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.020900011062622, 0, 0, -0.0020000000949949026, 0, -2.0195000171661377, -0.5278000235557556, 2.580699920654297, 0.517300009727478, -2.234600067138672, 0.1762000024318695, 0.3472999930381775, 0.5846999883651733, -2.568700075149536, -0.5809000134468079, -0.3479999899864197, 0.19189999997615814, 2.236299991607666, -3.135999917984009, 0.17190000414848328, -0.6554999947547913, -4.515600204467773, 0.16820000112056732, -0.42399999499320984, -4.973999977111816, 0.16269999742507935, 0.8903999924659729, -4.050099849700928, 0.1639000028371811, 1.934000015258789, -2.68149995803833, 0.17219999432563782, 1.635599970817566, -1.6373000144958496, 0.19519999623298645, 2.6809000968933105, -1.9383000135421753, 0.23829999566078186, 4.048099994659424, -0.8967000246047974, 0.27959999442100525, 4.973499774932861, 0.41850000619888306, 0.272599995136261, 4.517499923706055, 0.6527000069618225, 0.22599999606609344, 3.1391000747680664, -2.7114999294281006, 0.17649999260902405, -1.6698999404907227, -5.21120023727417, 0.17190000414848328, -1.2618000507354736, -6.043600082397461, 0.1607999950647354, 1.1052000522613525, -4.394400119781494, 0.16249999403953552, 2.9670000076293945, -2.9719998836517334, 0.24629999697208405, 4.390200138092041, -1.113700032234192, 0.31929999589920044, 6.041999816894531, 1.2549999952316284, 0.30649998784065247, 5.213900089263916, 1.6679999828338623, 0.2214999943971634, 2.716399908065796, 3.1540000438690186, 0.11069999635219574, 0.16040000319480896, -0.163100004196167, 0.10660000145435333, -3.1530001163482666 ]

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

-272.3784

null

PW91D

kJ/mol

null

-123.482392

kJ/mol

MOPAC_992/PM7_reference

RuN2(CO)2I2 (TAWVUI)

992

0

1

[O][C][Ru]1(I)(I)([C][O])N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

[O-][C-2][Ru]1(I)(I)([C-2][O-])N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Ru]2([C][O])([C][O])(I)I

20240905

[ "UHF", "PM7" ]

RuN2(CO)2I2 (TAWVUI) H=-42.2 HR=PW91D

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

[ 44, 7, 7, 6, 8, 53, 53, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.2625999450683594, 0, 0, 0.6783000230789185, 0, -2.1584999561309814, -0.3167000114917755, -0.09440000355243683, 1.9981000423431396, -0.33899998664855957, -0.2612999975681305, 3.1350998878479004, 0.47209998965263367, -2.7734999656677246, -0.39890000224113464, -0.385699987411499, 2.815500020980835, 0.3549000024795532, 3.0051000118255615, 0.011800000444054604, 1.1269999742507935, 4.393799781799316, 0.16750000417232513, 1.1075999736785889, 5.03439998626709, 0.3165000081062317, -0.12049999833106995, 4.276500225067139, 0.3050000071525574, -1.2890000343322754, 2.8868000507354736, 0.14270000159740448, -1.2036000490188599, 2.015500068664551, 0.11900000274181366, -2.395400047302246, 2.519200086593628, 0.20909999310970306, -3.7002999782562256, 1.6347999572753906, 0.17960000038146973, -4.775899887084961, 0.2687000036239624, 0.062199998646974564, -4.530200004577637, -0.17139999568462372, -0.026200000196695328, -3.206700086593628, -2.004699945449829, -0.01209999993443489, -0.3003999888896942, 2.4423999786376953, -0.11069999635219574, 2.0632998943328857, 4.957799911499023, 0.17020000517368317, 2.039400100708008, 6.117300033569336, 0.44020000100135803, -0.16930000483989716, 4.763899803161621, 0.4212000072002411, -2.256200075149536, 3.590399980545044, 0.2978000044822693, -3.8770999908447266, 2.0102999210357666, 0.24709999561309814, -5.798099994659424, -0.44909998774528503, 0.03480000048875809, -5.348999977111816, -1.235200047492981, -0.1274999976158142, -2.948699951171875, -3.1008999347686768, -0.11640000343322754, -0.6297000050544739 ]

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

-176.5648

null

PW91D

kJ/mol

null

-63.45036

kJ/mol

MOPAC_993/PM7_reference

RuN4SCl(+) (LUNXOH)

993

1

[O]S(=O)[Ru+](Cl)([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ru]([NH3+])([NH3+])([NH3+])(Cl)[S+2](=O)[O-]

2024.03.5

[NH3][Ru]([NH3])([NH3])([NH3])(S(=O)[O])Cl

20240905

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

RuN4SCl(+) (LUNXOH) H=-11.2 HR=PW91D

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

[ 44, 7, 17, 16, 8, 7, 8, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ru", "N", "Cl", "S", "O", "N", "O", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.378499984741211, 0, 0, 0.5727999806404114, 0, -2.252500057220459, -0.15199999511241913, 0.5055000185966492, 1.875, 0.30390000343322754, 1.7487000226974487, 2.4576001167297363, -0.708899974822998, -2.1386001110076904, 0.6588000059127808, -0.804099977016449, -0.4702000021934509, 2.7321999073028564, 0.7046999931335449, 2.240600109100342, -0.5860999822616577, -2.286099910736084, -0.09950000047683716, -0.4336000084877014, 2.9535000324249268, 0.1509000062942505, 0.8112999796867371, 2.3763999938964844, -0.9941999912261963, -0.2152000069618225, 2.812700033187866, 0.46939998865127563, -0.7827000021934509, 0.14139999449253082, -2.545599937438965, 0.2775000035762787, -1.482300043106079, -2.5546000003814697, 0.16820000112056732, -0.7886000275611877, -2.386199951171875, 1.6416000127792358, 0.7724000215530396, 2.7795000076293945, 0.2678999900817871, 1.4972000122070312, 2.4565999507904053, -1.1706000566482544, -0.1251000016927719, 2.536900043487549, -1.0844000577926636, -2.516200065612793, 0.878000020980835, -0.5426999926567078, -3.066499948501587, -0.5659999847412109, -0.004600000102072954, -2.149199962615967, -0.47620001435279846, -1.3674999475479126 ]

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

-46.8608

null

PW91D

kJ/mol

null

36.994928

kJ/mol

MOPAC_994/PM7_reference

Rubidium bromide, dimer

994

0

1

Br[Rb].Br[Rb]

3.1.0

Br[Rb].Br[Rb]

2024.03.5

Br[Rb].Br[Rb]

20240905

[ "PM7" ]

Rubidium bromide, dimer H=-129.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 37, 35, 37 ]

[ "Br", "Rb", "Br", "Rb" ]

[ 0, 0, 0, 3.466099977493286, 0, 0, 3.2472000122070312, 0, 3.459700107574463, -0.21979999542236328, -0.00019999999494757503, 3.4514999389648438 ]

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

-542.2464

null

PW91D

kJ/mol

null

-562.032536

kJ/mol

MOPAC_995/PM7_reference

Rubidium chloride, dimer

995

0

1

Cl[Rb].[Rb].[Cl]

3.1.0

Cl[Rb].[Cl-].[RbH]

2024.03.5

[Cl].Cl[Rb].[Rb]

20240905

[ "PM7" ]

Rubidium chloride, dimer H=-149.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 37, 17, 37 ]

[ "Cl", "Rb", "Cl", "Rb" ]

[ 0, 0, 0, 3.11299991607666, 0, 0, 2.6113998889923096, 0, 3.073899984359741, -0.5001000165939331, 0, 3.0715999603271484 ]

[ 3, 4, 1 ]

-623.416

null

PW91D

kJ/mol

null

-597.742976

kJ/mol

MOPAC_996/PM7_reference

Rubidium fluoride, dimer

996

0

1

F[Rb].F[Rb]

3.1.0

F[Rb].F[Rb]

2024.03.5

F[Rb].F[Rb]

20240905

[ "PM7" ]

Rubidium fluoride, dimer H=-200.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 37, 9, 37 ]

[ "F", "Rb", "F", "Rb" ]

[ 0, 0, 0, 2.3775999546051025, 0, 0, 4.3059000968933105, 0, 0.006899999920278788, -2.058000087738037, 0, 0.003000000026077032 ]

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

-839.7288

null

PW91D

kJ/mol

null

-892.19616

kJ/mol

MOPAC_997/PM7_reference

Rubidium iodide, dimer

997

0

1

[Rb]I.[Rb]I

3.1.0

[Rb]I.[Rb]I

2024.03.5

[Rb]I.[Rb]I

20240905

[ "PM7" ]

Rubidium iodide, dimer H=-101.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 37, 53, 37 ]

[ "I", "Rb", "I", "Rb" ]

[ 0, 0, 0, 3.365999937057495, 0, 0, 2.9031999111175537, 0, 3.1805999279022217, -0.5508000254631042, 0.0008999999845400453, 3.1445000171661377 ]

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

-425.5128

null

PW91D

kJ/mol

null

-543.141776

kJ/mol

MOPAC_998/PM7_reference

Sc(III)(Acac)3 (ACACSC)

998

0

1

C[C]1C=C(C)O[Sc]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Sc]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3

2024.03.5

CC1=C[C](C)O[Sc]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C

20240905

[ "PM7" ]

Sc(III)(Acac)3 (ACACSC) H=-427.0 HR=PW91D

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

[ 21, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.128000020980835, 0, 0, 0.18729999661445618, 0, -2.1178998947143555, -1.1294000148773193, -2.8642001152038574, -0.08060000091791153, -0.06270000338554382, 2.376800060272217, 2.490000009536743, 2.5399999618530273, -0.04479999840259552, -2.324899911880493, -2.4523000717163086, -2.418100118637085, -0.07370000332593918, 0.0038999998942017555, 2.8438000679016113, 1.1763999462127686, 1.2345999479293823, -0.0284000001847744, -2.8187999725341797, -2.878700017929077, -1.0893000364303589, -0.06030000001192093, 0.04349999874830246, 4.314499855041504, 0.8910999894142151, 0.9782999753952026, -0.04470000043511391, -4.295499801635742, -4.340799808502197, -0.7591000199317932, -0.06530000269412994, 0.699400007724762, 1.0643999576568604, 4.891200065612793, 4.854700088500977, -0.9697999954223633, -0.9358999729156494, -1.0750000476837158, 1.1175999641418457, 4.821499824523926, 4.490799903869629, 0.009999999776482582, 0.4966999888420105, -0.21690000593662262, -0.4027000069618225, 4.495299816131592, 4.907199859619141, 0.8029999732971191, -1.0374000072479248, -0.07850000262260437, 3.127500057220459, 3.277100086212158, 3.3420000076293945, -0.06970000267028809, -3.0594000816345215, -3.2267000675201416, -3.18179988861084, -0.08340000361204147, 1.436900019645691, 0.8230999708175659, -4.788300037384033, -4.837399959564209, -1.1466000080108643, 0.8343999981880188, -4.844099998474121, -1.1892999410629272, -0.9412999749183655, -0.10260000079870224, -0.016300000250339508, -4.512599945068359, -4.502900123596191, 0.3314000070095062, -0.09070000052452087, -0.10649999976158142, 0.04399999976158142, 2.1254000663757324, -0.1088000014424324, -2.1252999305725098, -0.07050000131130219, 0.03849999979138374, 2.1205999851226807, 0.1445000022649765, -2.125200033187866, -0.07900000363588333, -0.04360000044107437, -1.2244000434875488, -4.804500102996826, -1.0128999948501587, 0.26660001277923584, -4.5100998878479, -0.09529999643564224, -1.2509000301361084, -4.843800067901611, 0.7627999782562256, 0.11150000244379044, 4.508800029754639, -0.1923000067472458, -0.8633999824523926, 4.813700199127197, 1.2588000297546387, 0.9093999862670898, 4.790900230407715, 1.3696000576019287, 1.386299967765808, -0.9524999856948853, -4.759500026702881, -0.18019999563694, 0.6898000240325928, 4.350299835205078, 4.366799831390381, -0.04529999941587448, -0.5975000262260437, -0.8213000297546387, -4.3308000564575195, -0.10809999704360962, -0.1111999973654747, 1.041700005531311, 2.8949999809265137, 2.9182000160217285, -0.029500000178813934, -0.9811999797821045 ]

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

-1,786.568

null

PW91D

kJ/mol

null

-1,828.7218

kJ/mol

MOPAC_999/PM7_reference

Sc(III)2Cp4C2 (SIZNIY_a)

999

0

1

C1=CC(C=C1)[Sc](C1C=CC=C1)C#C[Sc](C1C=CC=C1)C1C=CC=C1

3.1.0

C(#C[Sc](C1C=CC=C1)C1C=CC=C1)[Sc](C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Sc](C#C[Sc](C2C=CC=C2)C3C=CC=C3)C4C=CC=C4

20240905

[ "PM7" ]

Sc(III)2Cp4C2 (SIZNIY_a) H=46.1 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, 39, 40, 41, 42, 43, 44 ]

[ 21, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 21, 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 ]

[ "Sc", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Sc", "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" ]

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192.8824

null

PW91D

kJ/mol

null

250.805696

kJ/mol

MOPAC_1000/PM7_reference

Sc(III)3Cp6F3 (DOFGAG)

1,000

0

1

C1=CC(C=C1)[Sc]C1C=CC=C1.F[Sc](C1C=CC=C1)(C1C=CC=C1)F.F[Sc](C1C=CC=C1)C1C=CC=C1

3.1.0

C1=CC([Sc]C2C=CC=C2)C=C1.F[Sc](C1C=CC=C1)C1C=CC=C1.F[Sc](F)(C1C=CC=C1)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Sc]C2C=CC=C2.C1=CC(C=C1)[Sc](C2C=CC=C2)F.C1=CC(C=C1)[Sc](C2C=CC=C2)(F)F

20240905

[ "PM7" ]

Sc(III)3Cp6F3 (DOFGAG) H=-365.8 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 ]

[ 21, 21, 21, 9, 9, 9, 6, 6, 6, 6, 6, 6, 6, 6, 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 ]

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

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[ 1, 6, 1, 1, 8, 1, 1, 12, 1, 2, 5, 1, 2, 31, 1, 2, 4, 1, 2, 33, 1, 3, 23, 1, 3, 18, 1, 7, 11, 2, 7, 8, 1, 7, 37, 1, 8, 9, 1, 8, 38, 1, 9, 10, 2, 9, 39, 1, 10, 40, 1, 10, 11, 1, 11, 41, 1, 12, 16, 1, 12, 13, 1, 12, 42, 1, 13, 14, 2, 13, 43, 1, 14, 15, 1, 14, 44, 1, 15, 45, 1, 15, 16, 2, 16, 46, 1, 17, 21, 2, 17, 18, 1, 17, 47, 1, 18, 19, 1, 18, 48, 1, 19, 49, 1, 19, 20, 2, 20, 50, 1, 20, 21, 1, 21, 51, 1, 22, 26, 2, 22, 23, 1, 22, 52, 1, 23, 24, 1, 23, 53, 1, 24, 54, 1, 24, 25, 2, 25, 55, 1, 25, 26, 1, 26, 56, 1, 27, 28, 2, 27, 31, 1, 27, 57, 1, 28, 58, 1, 28, 29, 1, 29, 59, 1, 29, 30, 2, 30, 60, 1, 30, 31, 1, 31, 61, 1, 32, 62, 1, 32, 36, 2, 32, 33, 1, 33, 63, 1, 33, 34, 1, 34, 35, 2, 34, 64, 1, 35, 36, 1, 35, 65, 1, 36, 66, 1 ]

-1,530.5072

null

PW91D

kJ/mol

null

-1,405.04996

kJ/mol