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MOPAC_701/PM7_reference | Fe(CO)3C2 (FCPENO) | 701 | 0 | 3 | [O][C][Fe]1([C][O])([C][O])([C][O])C(=O)C=CC1=O | 3.1.0 | O=C1C=CC(=O)[Fe]1([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-] | 2024.03.5 | C1=CC(=O)[Fe]([C][O])([C][O])([C][O])([C][O])C1=O | 20240905 | [
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H=-173.8 HR=PW91D | [
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MOPAC_702/PM7_reference | Fe(CO)4(2-) | 702 | -2 | 1 | [O][C][Fe-2]([C][O])([C][O])[C][O] | 3.1.0 | [O-][C-2][Fe]([C-2][O-])([C-2][O-])[C-2][O-] | 2024.03.5 | [C]([O])[Fe]([C][O])([C][O])[C][O] | 20240905 | [
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MOPAC_703/PM7_reference | Fe(CO)5 (FOJBOV) | 703 | 0 | 1 | [O][C][Fe]([C][O])([C][O])([C][O])[C][O] | 3.1.0 | [O-][C-2][Fe]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-] | 2024.03.5 | [C]([O])[Fe]([C][O])([C][O])([C][O])[C][O] | 20240905 | [
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H=-173.3 HR=PW91D | [
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MOPAC_704/PM7_reference | Fe(II)(H2O)5.Br | 704 | 1 | 1 | Br[Fe+].O.O.O.O.O | 3.1.0 | O.O.O.O.O.[Fe]Br | 2024.03.5 | O.O.O.O.O.[Fe]Br | 20240905 | [
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H=-137.9 HR=PW91D | [
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MOPAC_705/PM7_reference | Fe(II)(H2O)5.Cl | 705 | 1 | 1 | Cl[Fe+].O.O.O.O.O | 3.1.0 | Cl[Fe].O.O.O.O.O | 2024.03.5 | O.O.O.O.O.Cl[Fe] | 20240905 | [
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MOPAC_706/PM7_reference | Fe(II)(H2O)5.F | 706 | 1 | 1 | F[Fe+].O.O.O.O.O | 3.1.0 | F[Fe].O.O.O.O.O | 2024.03.5 | O.O.O.O.O.F[Fe] | 20240905 | [
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MOPAC_707/PM7_reference | Fe(II)Br2.4(H2O) | 707 | 0 | 1 | O[Fe]O.Br.Br.O.O | 3.1.0 | Br.Br.O.O.O[Fe]O | 2024.03.5 | O.O.O[Fe]O.Br.Br | 20240905 | [
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MOPAC_708/PM7_reference | Fe(II)Cl4(2-) (GOXLUA) | 708 | -2 | 5 | Cl[Fe-2](Cl)(Cl)Cl | 3.1.0 | Cl[Fe](Cl)(Cl)Cl | 2024.03.5 | Cl[Fe](Cl)(Cl)Cl | 20240905 | [
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1,
5,
1,
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -440.1568 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -583.442064 | kJ/mol |
MOPAC_709/PM7_reference | Fe(III)(CN)6(3-) | 709 | -3 | 2 | N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N | 3.1.0 | N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N | 2024.03.5 | C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N | 20240905 | [
"CHARGE=-3",
"OPEN(5,3)",
"PULAY",
"SYMMETRY",
"PM7"
] | Fe(III)(CN)6(3-)
H=289.0 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] | [
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
"Fe",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"N",
"N"
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12,
3
] | 1,209.176 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 440.11496 | kJ/mol |
MOPAC_710/PM7_reference | Fe(III)(Ox)3 | 710 | -3 | 2 | O=C1O[Fe-3]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2 | 3.1.0 | O=C1O[Fe]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3 | 2024.03.5 | C1(=O)C(=O)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3 | 20240905 | [
"CHARGE=-3",
"UHF",
"PM7"
] | Fe(III)(Ox)3
H=-506.7 HR=PW91D | [
1,
2,
3,
4,
5,
6,
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8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
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19
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8,
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] | [
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] | -2,120.0328 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -2,286.978584 | kJ/mol |
MOPAC_711/PM7_reference | Fe(III)Br4(-) (EPYMBF) | 711 | -1 | 6 | [Br-][Fe](Br)(Br)Br | 3.1.0 | Br[Fe](Br)(Br)Br | 2024.03.5 | [Fe](Br)(Br)(Br)Br | 20240905 | [
"UHF",
"SEXTET",
"CHARGE=-1",
"PM7"
] | Fe(III)Br4(-) (EPYMBF)
H=-125.8 HR=PW91D | [
1,
2,
3,
4,
5
] | [
35,
35,
35,
35,
26
] | [
"Br",
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5,
1
] | -526.3472 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -498.385528 | kJ/mol |
MOPAC_712/PM7_reference | Fe(III)Cl3N2 (FINJIV) | 712 | 0 | 6 | C[N]([Fe]([N](C)(C)C)(Cl)(Cl)Cl)(C)C | 3.1.0 | C[N+](C)(C)[Fe](Cl)(Cl)(Cl)[N+](C)(C)C | 2024.03.5 | C[N](C)(C)[Fe]([N](C)(C)C)(Cl)(Cl)Cl | 20240905 | [
"UHF",
"SEXTET",
"PM7"
] | Fe(III)Cl3N2 (FINJIV)
H=-91.7 HR=PW91D | [
1,
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] | [
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30,
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] | -383.6728 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -568.065864 | kJ/mol |
MOPAC_713/PM7_reference | Fe(III)Cl6 | 713 | -3 | 6 | Cl[Fe-3](Cl)(Cl)(Cl)(Cl)Cl | 3.1.0 | Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl | 2024.03.5 | Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl | 20240905 | [
"SYMMETRY",
"RELSCF=100",
"SHIFT=20",
"UHF",
"SEXTET",
"CHARGE=-3",
"PM7"
] | Fe(III)Cl6
H=-56.5 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
26,
17,
17,
17,
17,
17,
17
] | [
"Fe",
"Cl",
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5,
1
] | -236.396 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -464.394712 | kJ/mol |
MOPAC_714/PM7_reference | Fe(III)Cp2(+) (FERRIC) | 714 | 1 | 2 | C1=C[CH]C([CH]1)[Fe+]C1C=CC=C1 | 3.1.0 | C1=CC([Fe]C2[CH-]C=C[CH-]2)C=C1 | 2024.03.5 | C1=C[CH]C([CH]1)[Fe]C2C=CC=C2 | 20240905 | [
"CHARGE=1",
"UHF",
"PM7"
] | Fe(III)Cp2(+) (FERRIC)
H=210.2 HR=PW91D | [
1,
2,
3,
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6,
7,
8,
9,
10,
11,
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13,
14,
15,
16,
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20,
21
] | [
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1,
1,
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1,
1,
1,
1,
1,
1,
1
] | [
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19,
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21,
1
] | 879.4768 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,009.565728 | kJ/mol |
MOPAC_715/PM7_reference | Fe(III)F6 | 715 | -3 | 2 | F[Fe-3](F)(F)(F)(F)F | 3.1.0 | F[Fe](F)(F)(F)(F)F | 2024.03.5 | F[Fe](F)(F)(F)(F)F | 20240905 | [
"SYMMETRY",
"OPEN(5,6)",
"ALLVECS",
"CHARGE=-3",
"SHIFT=80",
"PM7"
] | Fe(III)F6
H=-175.3 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
26,
9,
9,
9,
9,
9,
9
] | [
"Fe",
"F",
"F",
"F",
"F",
"F",
"F"
] | [
0,
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2,
1,
1,
7,
1,
1,
6,
1,
1,
5,
1
] | -733.4552 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -958.830544 | kJ/mol |
MOPAC_716/PM7_reference | FeC6Br (ALCFEA) | 716 | 0 | 1 | [O][C][Fe]1([C][O])([C][O])C[CH]C1.[Br] | 3.1.0 | Br.[O-][C-2][Fe]1([C-2][O-])([C-2][O-])C[CH-]C1 | 2024.03.5 | C1[CH]C[Fe]1([C][O])([C][O])[C][O].[Br] | 20240905 | [
"UHF",
"PM7"
] | FeC6Br (ALCFEA)
H=-110.8 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] | [
26,
35,
6,
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1,
1,
6,
6,
1,
1,
8,
6,
8,
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1
] | [
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MOPAC_717/PM7_reference | FeC6I (ALCOFE10) | 717 | 0 | 1 | [O][C][Fe]1([C][O])C[CH]CC1=O.[I] | 3.1.0 | I.O=C1C[CH-]C[Fe]1([C-2][O-])[C-2][O-] | 2024.03.5 | C1[CH]C[Fe]([C][O])([C][O])C1=O.[I] | 20240905 | [
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MOPAC_720/PM7_reference | FeCp(CO)2(CN) (ACODUR) | 720 | 0 | 1 | [O][C][Fe]1([C][O])(C#N)C2C=CC1[CH]2 | 3.1.0 | N#C[Fe]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2 | 2024.03.5 | C1=CC2[CH]C1[Fe]2(C#N)([C][O])[C][O] | 20240905 | [
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MOPAC_722/PM7_reference | FeCp(CO)2(NO3) (CNOFEA) | 722 | 0 | 1 | [O][C][Fe](C1[CH]C=C[CH]1)(ON(=O)=O)[C][O] | 3.1.0 | O=[N+2](=O)O[Fe]([C-2][O-])([C-2][O-])C1[CH-]C=C[CH-]1 | 2024.03.5 | C1=C[CH]C([CH]1)[Fe]([C][O])([C][O])ON(=O)=O | 20240905 | [
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MOPAC_723/PM7_reference | FeCpS(CO)2 (CEYTFE) | 723 | 0 | 1 | [O][C][Fe](C1C=CC=C1)[C][O].CC[S] | 3.1.0 | CC[S-].[O-][C-2][Fe]([C-2][O-])C1C=CC=C1 | 2024.03.5 | CC[S].C1=CC(C=C1)[Fe]([C][O])[C][O] | 20240905 | [
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0.06360000371932983,
-1.6792999505996704,
-1.812999963760376,
-2.6963999271392822,
-0.6658999919891357,
-0.7824000120162964,
-2.6296000480651855,
-1.4628000259399414,
-2.3422000408172607,
-0.6134999990463257,
0.3546999990940094,
-3.051500082015991,
-0.6736999750137329,
-0.9394000172615051,
1.981600046157837
] | [
1,
4,
1,
1,
3,
1,
1,
2,
1,
1,
17,
1,
4,
16,
1,
4,
13,
1,
4,
10,
1,
5,
16,
1,
6,
16,
1,
7,
16,
1,
8,
12,
1,
8,
11,
1,
9,
11,
2,
10,
15,
1,
10,
14,
1,
10,
11,
1
] | -724.6688 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -773.9354 | kJ/mol |
MOPAC_727/PM7_reference | Gold(I) dibromide, anion | 727 | -1 | 1 | Br[Au-]Br | 3.1.0 | Br[Au]Br | 2024.03.5 | Br[Au]Br | 20240905 | [
"CHARGE=-1",
"PM7"
] | Gold(I) dibromide, anion
H=-56.3 HR=PW91D | [
1,
2,
3
] | [
79,
35,
35
] | [
"Au",
"Br",
"Br"
] | [
0,
0,
0,
2.4131999015808105,
0,
0,
-2.4131999015808105,
0,
0
] | [
1,
3,
1,
1,
2,
1
] | -235.5592 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -239.49216 | kJ/mol |
MOPAC_728/PM7_reference | Gold(I) dichloride, anion | 728 | -1 | 1 | Cl[Au-]Cl | 3.1.0 | Cl[Au]Cl | 2024.03.5 | Cl[Au]Cl | 20240905 | [
"CHARGE=-1",
"PM7"
] | Gold(I) dichloride, anion
H=-67.1 HR=PW91D | [
1,
2,
3
] | [
79,
17,
17
] | [
"Au",
"Cl",
"Cl"
] | [
0,
0,
0,
2.4526000022888184,
0,
0,
-2.4526000022888184,
0,
-0.0034000000450760126
] | [
1,
3,
1,
1,
2,
1
] | -280.7464 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -241.805912 | kJ/mol |
MOPAC_729/PM7_reference | Gold(I) diiodide, anion | 729 | -1 | 1 | I[Au-]I | 3.1.0 | I[Au]I | 2024.03.5 | I[Au]I | 20240905 | [
"CHARGE=-1",
"PM7"
] | Gold(I) diiodide, anion
H=-38.1 HR=PW91D | [
1,
2,
3
] | [
79,
53,
53
] | [
"Au",
"I",
"I"
] | [
0,
0,
0,
2.82450008392334,
0,
0,
-2.82450008392334,
0,
-0.00139999995008111
] | [
1,
3,
1,
1,
2,
1
] | -159.4104 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -211.095352 | kJ/mol |
MOPAC_730/PM7_reference | Gold(III) trifluoride | 730 | 0 | 1 | F[Au](F)F | 3.1.0 | F[Au](F)F | 2024.03.5 | F[Au](F)F | 20240905 | [
"PM7"
] | Gold(III) trifluoride
H=3.3 HR=PW91D | [
1,
2,
3,
4
] | [
79,
9,
9,
9
] | [
"Au",
"F",
"F",
"F"
] | [
0,
0,
0,
1.5937000513076782,
0,
0,
-1.5850000381469727,
0,
-0.06960000097751617,
-0.06270000338554382,
0.0044999998062849045,
2.00570011138916
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1
] | 13.8072 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 66.27456 | kJ/mol |
MOPAC_731/PM7_reference | Gold(iii) tetrabromide, anion | 731 | -1 | 1 | Br[Au-](Br)(Br)Br | 3.1.0 | Br[Au](Br)(Br)Br | 2024.03.5 | Br[Au](Br)(Br)Br | 20240905 | [
"UHF",
"CHARGE=-1",
"PM7"
] | Gold(iii) tetrabromide, anion
H=-66.4 HR=PW91D | [
1,
2,
3,
4,
5
] | [
79,
35,
35,
35,
35
] | [
"Au",
"Br",
"Br",
"Br",
"Br"
] | [
0,
0,
0,
2.262200117111206,
0,
0,
-2.262200117111206,
0,
-0.0003000000142492354,
-0.00019999999494757503,
-0.4284999966621399,
2.2211999893188477,
0.00019999999494757503,
0.42879998683929443,
-2.2211999893188477
] | [
1,
5,
1,
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -277.8176 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -406.320792 | kJ/mol |
MOPAC_732/PM7_reference | Gold(iii) tetrachloride, anion | 732 | -1 | 1 | Cl[Au-](Cl)(Cl)Cl | 3.1.0 | Cl[Au](Cl)(Cl)Cl | 2024.03.5 | Cl[Au](Cl)(Cl)Cl | 20240905 | [
"UHF",
"CHARGE=-1",
"PM7"
] | Gold(iii) tetrachloride, anion
H=-89.7 HR=PW91D | [
1,
2,
3,
4,
5
] | [
79,
17,
17,
17,
17
] | [
"Au",
"Cl",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
2.3032000064849854,
0,
0,
-0.00009999999747378752,
0,
-2.302999973297119,
-2.302999973297119,
0,
-0.0010000000474974513,
-0.0010000000474974513,
0,
2.3032000064849854
] | [
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
5,
1
] | -375.3048 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -272.052048 | kJ/mol |
MOPAC_733/PM7_reference | Gold(iii) tetraiodide, anion | 733 | -1 | 1 | I[Au-](I)(I)I | 3.1.0 | I[Au](I)(I)I | 2024.03.5 | I[Au](I)(I)I | 20240905 | [
"UHF",
"CHARGE=-1",
"PM7"
] | Gold(iii) tetraiodide, anion
H=-26.8 HR=PW91D | [
1,
2,
3,
4,
5
] | [
79,
53,
53,
53,
53
] | [
"Au",
"I",
"I",
"I",
"I"
] | [
0,
0,
0,
2.7957000732421875,
0,
0,
-0.0005000000237487257,
0,
-2.7957000732421875,
-2.7957000732421875,
0,
0.000699999975040555,
-0.00019999999494757503,
-0.00019999999494757503,
2.7957000732421875
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -112.1312 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -97.750792 | kJ/mol |
MOPAC_734/PM7_reference | H3Fe(III)(Ox)3 | 734 | 0 | 2 | O=C1O[Fe]23(O[C]1O)(OC(=O)[C](O3)O)OC(=O)[C](O2)O | 3.1.0 | O=C1O[Fe]23(OC(=O)[C-](O)O2)(OC(=O)[C-](O)O3)O[C-]1O | 2024.03.5 | [C]1(C(=O)O[Fe]23(O1)(O[C](C(=O)O2)O)O[C](C(=O)O3)O)O | 20240905 | [
"UHF",
"PULAY",
"PM7"
] | H3Fe(III)(Ox)3
H=-516.8 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] | [
26,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1
] | [
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"H",
"H",
"H"
] | [
0,
0,
0,
1.9620000123977661,
0,
0,
0.22100000083446503,
0,
-2.016400098800659,
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1.8804999589920044,
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0.1005999967455864,
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0.10379999876022339,
1.9198999404907227,
0.41440001130104065,
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0.41990000009536743,
2.4967000484466553,
0.2939999997615814,
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1.4092999696731567,
0.27309998869895935,
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-1.490399956703186,
2.3052000999450684,
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1.0950000286102295,
0.09839999675750732,
0.12479999661445618,
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2.641400098800659,
0.5195000171661377,
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1.6606999635696411,
0.21469999849796295,
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3.822000026702881,
0.8974000215530396,
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2.183799982070923,
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3.4123001098632812,
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1.2948999404907227,
0.2892000079154968,
3.6356000900268555,
0.5145999789237976,
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1.749400019645691,
0.47369998693466187,
-3.5357000827789307,
1.1110999584197998,
-3.9184000492095947,
1.5088000297546387,
-3.980799913406372,
2.282399892807007,
0.2687000036239624,
2.737600088119507,
0.6888999938964844,
-3.627700090408325
] | [
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
5,
1,
1,
7,
1,
1,
6,
1,
2,
8,
1,
3,
9,
1,
4,
10,
1,
5,
11,
1,
6,
12,
1,
7,
13,
1,
8,
9,
1,
8,
18,
2,
9,
19,
1,
10,
16,
2,
10,
11,
1,
11,
17,
1,
12,
13,
1,
12,
14,
2,
13,
15,
1,
15,
20,
1,
17,
21,
1,
19,
22,
1
] | -2,162.2912 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -2,123.333976 | kJ/mol |
MOPAC_735/PM7_reference | Hexacyclopropylethane | 735 | 0 | 1 | C1CC1C(C(C1CC1)(C1CC1)C1CC1)(C1CC1)C1CC1 | 3.1.0 | C1CC1C(C1CC1)(C1CC1)C(C1CC1)(C1CC1)C1CC1 | 2024.03.5 | C1CC1C(C2CC2)(C3CC3)C(C4CC4)(C5CC5)C6CC6 | 20240905 | [
"PM7"
] | Hexacyclopropylethane
H=111.5 HR=NIST | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
] | [
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
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6,
6,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
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"C",
"C",
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"H",
"H",
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"H",
"H",
"H",
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"H",
"H",
"H",
"H",
"H",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
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0,
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1.0952999591827393,
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2.0462000370025635,
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0.8041999936103821,
1.9611999988555908,
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1.2817000150680542,
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2.184000015258789,
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0.6851000189781189,
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3.392199993133545,
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2.2957000732421875,
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0.4309999942779541,
4.068600177764893,
1.7041000127792358,
-1.9032000303268433,
4.239799976348877,
1.2527999877929688,
-0.19220000505447388
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1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1,
2,
8,
1,
2,
6,
1,
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1,
3,
10,
1,
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1,
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1,
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41,
1,
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1,
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18,
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1,
18,
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19,
47,
1,
19,
20,
1,
19,
48,
1,
20,
49,
1,
20,
50,
1
] | 466.516 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 480.653736 | kJ/mol |
MOPAC_736/PM7_reference | Hexanitroethane | 736 | 0 | 1 | O=N(=O)C(C(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O | 3.1.0 | O=[N+2](=O)C([N+2](=O)=O)([N+2](=O)=O)C([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O | 2024.03.5 | C(C(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O | 20240905 | [
"PM7"
] | Hexanitroethane
H=42.8 HR=NIST | [
1,
2,
3,
4,
5,
6,
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MOPAC_737/PM7_reference | Hf(IV)(Cp)2(Me)2 (DMCPHF) | 737 | 0 | 1 | C[Hf](C1C=CC=C1)(C1[CH]C=C[CH]1)C | 3.1.0 | C[Hf](C)(C1C=CC=C1)C1[CH-]C=C[CH-]1 | 2024.03.5 | C[Hf](C)(C1C=CC=C1)C2[CH]C=C[CH]2 | 20240905 | [
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MOPAC_738/PM7_reference | Hf(IV)(Cp)2Br2 (VIVMUI) | 738 | 0 | 1 | CC1=C(C)[C](C([C]1C)(C)[Hf]C1(C)C(=C(C(=C1C)C)C)C)C.[Br].[Br] | 3.1.0 | Br.Br.CC1=C(C)C(C)([Hf]C2(C)[C-](C)C(C)=C(C)[C-]2C)C(C)=C1C | 2024.03.5 | CC1=C(C)[C](C)C(C)([C]1C)[Hf]C2(C)C(=C(C)C(=C2C)C)C.[Br].[Br] | 20240905 | [
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MOPAC_739/PM7_reference | Hf(IV)(Cp)2Cl2 (KOKPEF) | 739 | 0 | 1 | [CH]1C=CC=C1.Cl[Hf](C1C=CC=C1)Cl | 3.1.0 | Cl[Hf](Cl)C1C=CC=C1.c1cc[cH-]c1 | 2024.03.5 | C1=C[CH]C=C1.C1=CC(C=C1)[Hf](Cl)Cl | 20240905 | [
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21,
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12,
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22,
1,
13,
23,
1
] | -462.332 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -398.182912 | kJ/mol |
MOPAC_740/PM7_reference | Hf(IV)Cl6(2-) (BARWIB) | 740 | -2 | 1 | Cl[Hf-2](Cl)(Cl)(Cl)(Cl)Cl | 3.1.0 | Cl[Hf](Cl)(Cl)(Cl)(Cl)Cl | 2024.03.5 | Cl[Hf](Cl)(Cl)(Cl)(Cl)Cl | 20240905 | [
"CHARGE=-2",
"PULAY",
"PM7"
] | Hf(IV)Cl6(2-) (BARWIB)
H=-353.9 HR=PW91D | [
1,
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4,
5,
6,
7
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72,
17,
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17,
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17
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MOPAC_741/PM7_reference | Hf(IV)F6(2-) (RENPAB01) | 741 | -2 | 1 | F[Hf-2](F)(F)(F)(F)F | 3.1.0 | F[Hf](F)(F)(F)(F)F | 2024.03.5 | F[Hf](F)(F)(F)(F)F | 20240905 | [
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] | Hf(IV)F6(2-) (RENPAB01)
H=-598.5 HR=PW91D | [
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72,
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] | -2,504.124 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -2,556.545336 | kJ/mol |
MOPAC_742/PM7_reference | Hf(IV)O2Cl4 (VEHZAJ) | 742 | 0 | 1 | C1CCCO1.C1CCCO1.Cl[Hf](Cl)(Cl)Cl | 3.1.0 | C1CCOC1.C1CCOC1.Cl[Hf](Cl)(Cl)Cl | 2024.03.5 | C1CCOC1.C1CCOC1.Cl[Hf](Cl)(Cl)Cl | 20240905 | [
"PULAY",
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] | Hf(IV)O2Cl4 (VEHZAJ)
H=-342.1 HR=PW91D | [
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MOPAC_743/PM7_reference | Iron, 3F(g) 3d(7)4s(1) | 743 | 0 | 3 | [Fe] | 3.1.0 | [Fe] | 2024.03.5 | [Fe] | 20240905 | [
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"ALLVEC",
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HR=NIST H=34.32 ROOT=1,3,F(G) HWT=1 | [
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] | [
26
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0
] | [] | 143.59488 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 252.69268 | kJ/mol |
MOPAC_744/PM7_reference | Iron(+) 6D(g) 4s(1)3d(6) | 744 | 1 | 6 | [Fe+] | 3.1.0 | [Fe] | 2024.03.5 | [Fe] | 20240905 | [
"SEXTET",
"OPEN(7,6)",
"MECI",
"CHARGE=1",
"PM7"
] | Iron(+) 6D(g) 4s(1)3d(6)
H=281.0 HR=LBLHLM88 | [
1
] | [
26
] | [
"Fe"
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0,
0,
0
] | [] | 1,175.704 | null | LBLHLM88 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,097.835576 | kJ/mol |
MOPAC_745/PM7_reference | Isopentane | 745 | 0 | 1 | CCC(C)C | 3.1.0 | CCC(C)C | 2024.03.5 | CCC(C)C | 20240905 | [
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] | -153.9712 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -139.988272 | kJ/mol |
MOPAC_746/PM7_reference | K(I)O6(+) (AQEPIV) | 746 | 1 | 1 | O1CCOCCOCCOCCOCCOCC1.[K+] | 3.1.0 | C1COCCOCCOCCOCCOCCO1.[KH] | 2024.03.5 | C1COCCOCCOCCOCCOCCO1.[K] | 20240905 | [
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H=-187.2 HR=PW91D | [
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] | -783.2448 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -685.481456 | kJ/mol |
MOPAC_747/PM7_reference | KHSO4 (corrected for PW91D error in H2SO4) | 747 | 0 | 1 | [K]OS([O])(O)[O] | 3.1.0 | [O-][S+2]([O-])(O)O[K] | 2024.03.5 | OS([O])([O])O[K] | 20240905 | [
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] | KHSO4 (corrected for PW91D error in H2SO4)
H=-208.4 HR=PW91D | [
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MOPAC_752/PM7_reference | La(III)O5Cl3 (YICCES) | 752 | 0 | 1 | O1CCOCCOCCOCCOCC1.Cl[La](Cl)Cl | 3.1.0 | C1COCCOCCOCCOCCO1.Cl[La](Cl)Cl | 2024.03.5 | C1COCCOCCOCCOCCO1.Cl[La](Cl)Cl | 20240905 | [
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MOPAC_753/PM7_reference | La(III)O5N2Cl2(+) (TESQOX) | 753 | 1 | 1 | Cl[La+]1(Cl)[N]23CCOCC[N]1(CCOCCOCC3)CCOCCOCC2 | 3.1.0 | Cl[La]1(Cl)[N+]23CCOCCOCC[N+]1(CCOCCOCC2)CCOCC3 | 2024.03.5 | C1COCC[N]23CCOCCOCC[N]1(CCOCCOCC2)[La]3(Cl)Cl | 20240905 | [
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MOPAC_759/PM7_reference | Lu(Cp)2CO (BTHFLU) | 759 | 0 | 1 | [CH]1C=CC=C1.[Lu]C1C=CC=C1.C[C](C)C.COC | 3.1.0 | COC.C[C-](C)C.[Lu]C1C=CC=C1.c1cc[cH-]c1 | 2024.03.5 | C[C](C)C.COC.C1=C[CH]C=C1.C1=CC(C=C1)[Lu] | 20240905 | [
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MOPAC_760/PM7_reference | Lu(Cp)2N2Cl (BIVBIR)a | 760 | 0 | 1 | CN(CCC1([CH]C=C[CH]1)[Lu]C1(C=CC=C1)CCN(C)C)C.[Cl] | 3.1.0 | CN(C)CCC1([Lu]C2(CCN(C)C)[CH-]C=C[CH-]2)C=CC=C1.[Cl-] | 2024.03.5 | CN(C)CCC1(C=CC=C1)[Lu]C2(CCN(C)C)[CH]C=C[CH]2.[Cl] | 20240905 | [
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MOPAC_761/PM7_reference | Lu(Cp)2O2Cl (AXOMUV) | 761 | 0 | 1 | Cl[Lu](C12C=CC=CC2=CC=C1CC1CCCO1)C12C=CC=CC2=CC=C1CC1CCCO1 | 3.1.0 | Cl[Lu](C12C=CC=CC1=CC=C2CC1CCCO1)C12C=CC=CC1=CC=C2CC1CCCO1 | 2024.03.5 | C1CC(CC2=CC=C3C=CC=CC23[Lu](C45C=CC=CC4=CC=C5CC6CCCO6)Cl)OC1 | 20240905 | [
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MOPAC_762/PM7_reference | Lu(III)(Cp)2BrN2 (HAFWIU) | 762 | 0 | 1 | Br[Lu](C1C=CC=C1)C1C=CC=C1.NCc1ccccc1.NCc1ccccc1 | 3.1.0 | Br[Lu](C1C=CC=C1)C1C=CC=C1.NCc1ccccc1.NCc1ccccc1 | 2024.03.5 | C(C1=CC=CC=C1)N.C(C1=CC=CC=C1)N.C1=CC(C=C1)[Lu](C2C=CC=C2)Br | 20240905 | [
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MOPAC_763/PM7_reference | Lu(III)(Cp)2CN (PAGGUZ) | 763 | 0 | 1 | [CH]1C=CC=C1.C[N]1(C)CCC[Lu]1C1C=CC=C1 | 3.1.0 | C[N+]1(C)CCC[Lu]1C1C=CC=C1.c1cc[cH-]c1 | 2024.03.5 | C[N]1(C)CCC[Lu]1C2C=CC=C2.C1=C[CH]C=C1 | 20240905 | [
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MOPAC_765/PM7_reference | Lu(III)(Cp)2NO (JENNEV) | 765 | 0 | 1 | C1CCCO1.Cc1ccc(n1[Lu](C1C=CC=C1)C1C=CC=C1)C | 3.1.0 | C1CCOC1.Cc1ccc(C)n1[Lu](C1C=CC=C1)C1C=CC=C1 | 2024.03.5 | CC1=CC=C(C)N1[Lu](C2C=CC=C2)C3C=CC=C3.C1CCOC1 | 20240905 | [
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MOPAC_769/PM7_reference | Lu(III)(H2O)9(3+) (BUVVUJ) | 769 | 3 | 1 | O.O.O.O.O.O.O.O.O.[Lu+3] | 3.1.0 | O.O.O.O.O.O.O.O.O.[Lu] | 2024.03.5 | O.O.O.O.O.O.O.O.O.[Lu] | 20240905 | [
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MOPAC_770/PM7_reference | Lu(III)C3N3 (CILCUV) | 770 | 0 | 1 | CN(Cc1ccccc1[Lu]12(c3ccccc3C[N]2(C)C)c2ccccc2C[N]1(C)C)C | 3.1.0 | CN(C)Cc1ccccc1[Lu]12(c3ccccc3C[N+]1(C)C)c1ccccc1C[N+]2(C)C | 2024.03.5 | CN(C)CC1=CC=CC=C1[Lu]23(C4=C(C[N]2(C)C)C=CC=C4)C5=CC=CC=C5C[N]3(C)C | 20240905 | [
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MOPAC_771/PM7_reference | Lu(III)C4(-) (FAZDIT) | 771 | -1 | 1 | CC([Lu-](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C | 3.1.0 | CC(C)(C)[Lu](C(C)(C)C)(C(C)(C)C)C(C)(C)C | 2024.03.5 | CC(C)(C)[Lu](C(C)(C)C)(C(C)(C)C)C(C)(C)C | 20240905 | [
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MOPAC_772/PM7_reference | Lu(III)N5OI(+) (ESECIO) | 772 | 1 | 1 | CC([O+][Lu](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)N1[CH]C=CC=C1)C.[I] | 3.1.0 | CC(C)O[Lu](N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1.I | 2024.03.5 | CC(C)O[Lu](N1C=CC=C[CH]1)(N2C=CC=C[CH]2)(N3C=CC=C[CH]3)(N4C=CC=C[CH]4)N5C=CC=C[CH]5.[I] | 20240905 | [
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MOPAC_773/PM7_reference | Lu(III)N6(3-) (PUKRUI) | 773 | -3 | 1 | S=C=N[Lu-3](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S | 3.1.0 | S=C=N[Lu](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S | 2024.03.5 | C(=N[Lu](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S)=S | 20240905 | [
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MOPAC_777/PM7_reference | Lu(III)O8(-) (OGEYEE) | 777 | -1 | 1 | OCC(=O)O[Lu-](OC(=O)CO)OC(=O)CO.OCC(=O)[O] | 3.1.0 | O=C(CO)O[Lu](OC(=O)CO)OC(=O)CO.O=C([O-])CO | 2024.03.5 | C(C(=O)[O])O.C(C(=O)O[Lu](OC(=O)CO)OC(=O)CO)O | 20240905 | [
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MOPAC_778/PM7_reference | LuN3O6 (BAGBUH) | 778 | 0 | 1 | c1ccc(nc1)c1cccc(n1)c1ccccn1.[O]N1O[Lu]23(O1)(ON(O2)[O])O[C](C)C=C(O3)C | 3.1.0 | CC1=C[C-](C)O[Lu]23(O1)(ON([O-])O2)ON([O-])O3.c1ccc(-c2cccc(-c3ccccn3)n2)nc1 | 2024.03.5 | CC1=C[C](C)O[Lu]23(O1)(ON([O])O2)ON([O])O3.C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3 | 20240905 | [
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] | -958.136 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,153.436752 | kJ/mol |
MOPAC_779/PM7_reference | Lutetium, atom | 779 | 0 | 2 | [Lu] | 3.1.0 | [Lu] | 2024.03.5 | [Lu] | 20240905 | [
"OPEN(3,9)",
"MECI",
"PM7"
] | Lutetium, atom
HR=CRC H=102.1 | [
1
] | [
71
] | [
"Lu"
] | [
0,
0,
0
] | [] | 427.1864 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 339.376792 | kJ/mol |
MOPAC_780/PM7_reference | Lutetium, cation | 780 | 1 | 1 | [Lu+] | 3.1.0 | [Lu] | 2024.03.5 | [Lu] | 20240905 | [
"OPEN(2,9)",
"MECI",
"CHARGE=1",
"PM7"
] | Lutetium, cation
HR=CRC H=223.8 | [
1
] | [
71
] | [
"Lu"
] | [
0,
0,
0
] | [] | 936.3792 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 943.127992 | kJ/mol |
MOPAC_781/PM7_reference | Magnesium, atom | 781 | 0 | 1 | [Mg] | 3.1.0 | [MgH4-2] | 2024.03.5 | [Mg] | 20240905 | [
"OPEN(2,4)",
"PM7"
] | Magnesium, atom
H=35.00 HR=CRC | [
1
] | [
12
] | [
"Mg"
] | [
0,
0,
0
] | [] | 146.44 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 115.281752 | kJ/mol |
MOPAC_782/PM7_reference | Mn(CO)2CpS (CPCSMN) | 782 | 0 | 1 | [O][C][Mn]1([C][O])C2C=CC1[CH]2.O=S=O | 3.1.0 | O=[S+2]=O.[O-][C-2][Mn]1([C-2][O-])C2C=CC1[CH-]2 | 2024.03.5 | C1=CC2[CH]C1[Mn]2([C][O])[C][O].O=S=O | 20240905 | [
"PM7"
] | Mn(CO)2CpS (CPCSMN)
H=-125.0 HR=PW91D | [
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] | -523 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -353.50616 | kJ/mol |
MOPAC_783/PM7_reference | Mn(CO)2SCp (VALXAI) | 783 | 0 | 1 | [O][C][Mn](C1C=CC=C1)[C][O].CSC | 3.1.0 | CSC.[O-][C-2][Mn]([C-2][O-])C1C=CC=C1 | 2024.03.5 | CSC.C1=CC(C=C1)[Mn]([C][O])[C][O] | 20240905 | [
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] | Mn(CO)2SCp (VALXAI)
H=-76.7 HR=PW91D | [
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MOPAC_784/PM7_reference | Mn(CO)3C5 (HEXMNC) | 784 | 0 | 1 | [O][C][Mn](C1[CH]C[CH]C=C1)([C][O])[C][O] | 3.1.0 | [O-][C-2][Mn]([C-2][O-])([C-2][O-])C1C=C[CH-]C[CH-]1 | 2024.03.5 | C1[CH]C=CC([CH]1)[Mn]([C][O])([C][O])[C][O] | 20240905 | [
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MOPAC_785/PM7_reference | Mn(CO)3ClS2 (GEQLUJ) | 785 | 0 | 1 | [O][C][Mn]1(Cl)([C][O])([C][O])[S](C)CC[S]1C | 3.1.0 | C[S+]1CC[S+](C)[Mn]1(Cl)([C-2][O-])([C-2][O-])[C-2][O-] | 2024.03.5 | C[S]1CC[S](C)[Mn]1([C][O])([C][O])([C][O])Cl | 20240905 | [
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MOPAC_786/PM7_reference | Mn(CO)3N2I (YOMHEN) | 786 | 0 | 1 | [O][C][Mn]1(I)([C][O])([C][O])N2C=CC=C[C]2C2=CC=C[CH]N12 | 3.1.0 | [O-][C-2][Mn]1(I)([C-2][O-])([C-2][O-])N2[CH-]C=CC=C2[C-]2C=CC=CN21 | 2024.03.5 | C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Mn]2([C][O])([C][O])([C][O])I | 20240905 | [
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MOPAC_787/PM7_reference | Mn(CO)4O (FACMNA) | 787 | 0 | 1 | [O][C][Mn](OC(=O)C(F)(F)F)([C][O])([C][O])([C][O])[C][O] | 3.1.0 | O=C(O[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-])C(F)(F)F | 2024.03.5 | [C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])OC(=O)C(F)(F)F | 20240905 | [
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MOPAC_788/PM7_reference | Mn(CO)5C (CDFVMN) | 788 | 0 | 1 | [O][C][Mn](C(=CF)F)([C][O])([C][O])([C][O])[C][O] | 3.1.0 | [O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])C(F)=CF | 2024.03.5 | C(=C(F)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O])F | 20240905 | [
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H=-252.2 HR=PW91D | [
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MOPAC_789/PM7_reference | Mn(CO)C8 (BUTMNC) | 789 | 0 | 2 | [O][C][Mn](C([CH][CH2])[CH2])C([CH][CH2])[CH2] | 3.1.0 | [CH2-][CH-]C([CH2-])[Mn]([C-2][O-])C([CH2-])[CH-][CH2-] | 2024.03.5 | [CH2][CH]C([CH2])[Mn]([C][O])C([CH2])[CH][CH2] | 20240905 | [
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MOPAC_790/PM7_reference | Mn(III)EDTA(-) (EDTMNK01) | 790 | -1 | 5 | O=C1C[N]23[Mn-]45(O1)(OC(=O)C3)OC(=O)C[N]5(CC2)CC(=O)O4 | 3.1.0 | O=C1C[N+]23CC[N+]45CC(=O)O[Mn]24(O1)(OC(=O)C3)OC(=O)C5 | 2024.03.5 | C1C[N]23CC(=O)O[Mn]245([N]1(CC(=O)O4)CC(=O)O5)OC(=O)C3 | 20240905 | [
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MOPAC_791/PM7_reference | Mn(III)O6(-) (KAMMND) | 791 | -1 | 5 | O=C1O[Mn-]2(OC(=O)C1)OC(=O)CC(=O)O2.O.O | 3.1.0 | O.O.O=C1CC(=O)O[Mn]2(O1)OC(=O)CC(=O)O2 | 2024.03.5 | C1C(=O)O[Mn]2(OC1=O)OC(=O)CC(=O)O2.O.O | 20240905 | [
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MOPAC_792/PM7_reference | Mn(III)S4N(-) (COWHOL) | 792 | -1 | 5 | C1CS[Mn-]2([S](S1)CCS2)N1[CH]NC=C1 | 3.1.0 | C1=CN([Mn]23SCCS[S+]2CCS3)[CH-]N1 | 2024.03.5 | C1CS[Mn]2(N3C=CN[CH]3)SCC[S]2S1 | 20240905 | [
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MOPAC_793/PM7_reference | Mo(III)2Cl9(3-) (FAFSOU01) | 793 | -3 | 7 | Cl[Mo-3](Cl)(Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)Cl | 3.1.0 | Cl[Mo](Cl)(Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)Cl | 2024.03.5 | Cl[Mo](Cl)(Cl)Cl.Cl[Mo](Cl)(Cl)(Cl)Cl | 20240905 | [
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H=-246.6 HR=PW91D | [
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MOPAC_794/PM7_reference | Mo(III)Br4S2(-) (CUVTUI) | 794 | -1 | 4 | Br[Mo-]([S](C)C)([S](C)C)(Br)(Br)Br | 3.1.0 | C[S+](C)[Mo](Br)(Br)(Br)(Br)[S+](C)C | 2024.03.5 | C[S](C)[Mo]([S](C)C)(Br)(Br)(Br)Br | 20240905 | [
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MOPAC_795/PM7_reference | Mo(III)I3O3 (FIRHUJ) | 795 | 0 | 4 | C1CCCO1.C1CCCO1.C1CCCO1.I[Mo](I)I | 3.1.0 | C1CCOC1.C1CCOC1.C1CCOC1.I[Mo](I)I | 2024.03.5 | C1CCOC1.C1CCOC1.C1CCOC1.[Mo](I)(I)I | 20240905 | [
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MOPAC_796/PM7_reference | Mo(III)O6 (ACACMO) | 796 | 0 | 4 | C[C]1C=C(C)O[Mo]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C | 3.1.0 | CC1=C[C-](C)O[Mo]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3 | 2024.03.5 | CC1=C[C](C)O[Mo]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C | 20240905 | [
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43,
1
] | -1,197.8792 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,104.207808 | kJ/mol |
MOPAC_797/PM7_reference | Mo(NMe2)4, triplet | 797 | 0 | 3 | CN([Mo](N(C)C)(N(C)C)N(C)C)C | 3.1.0 | CN(C)[Mo](N(C)C)(N(C)C)N(C)C | 2024.03.5 | CN(C)[Mo](N(C)C)(N(C)C)N(C)C | 20240905 | [
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MOPAC_798/PM7_reference | Mo(V)Cl4O(-) (IWELOL) | 798 | -1 | 2 | [O][Mo-](Cl)(Cl)(Cl)Cl | 3.1.0 | [O-][Mo](Cl)(Cl)(Cl)Cl | 2024.03.5 | [O][Mo](Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_799/PM7_reference | Mo(VI)C4O2 (ACESIK) | 799 | 0 | 1 | CO[Mo](OC)(C)(C)(C)C | 3.1.0 | CO[Mo](C)(C)(C)(C)OC | 2024.03.5 | CO[Mo](C)(C)(C)(C)OC | 20240905 | [
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MOPAC_800/PM7_reference | Mo(VI)C5O (ACESEG) | 800 | 0 | 1 | CO[Mo](C)(C)(C)(C)C | 3.1.0 | CO[Mo](C)(C)(C)(C)C | 2024.03.5 | CO[Mo](C)(C)(C)(C)C | 20240905 | [
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