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MOPAC_2701/PM7_reference | Isoprene | 2,701 | 0 | 1 | C=CC(=C)C | 3.1.0 | C=CC(=C)C | 2024.03.5 | CC(=C)C=C | 20240905 | [
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MOPAC_2702/PM7_reference | Isopropanol | 2,702 | 0 | 1 | CC(O)C | 3.1.0 | CC(C)O | 2024.03.5 | CC(C)O | 20240905 | [
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MOPAC_2703/PM7_reference | Isopropanthiol | 2,703 | 0 | 1 | CC(S)C | 3.1.0 | CC(C)S | 2024.03.5 | CC(C)S | 20240905 | [
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MOPAC_2704/PM7_reference | Isopropyl 2-butenoate | 2,704 | 0 | 1 | CC=CC(=O)OC(C)C | 3.1.0 | CC=CC(=O)OC(C)C | 2024.03.5 | CC=CC(=O)OC(C)C | 20240905 | [
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MOPAC_2705/PM7_reference | Isopropyl acetate | 2,705 | 0 | 1 | CC(OC(=O)C)C | 3.1.0 | CC(=O)OC(C)C | 2024.03.5 | CC(C)OC(=O)C | 20240905 | [
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MOPAC_2706/PM7_reference | Isopropyl lithium | 2,706 | 0 | 1 | [Li]C(C)C | 3.1.0 | [Li]C(C)C | 2024.03.5 | [Li]C(C)C | 20240905 | [
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23,
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MOPAC_2708/PM7_reference | Isopropylamine | 2,708 | 0 | 1 | CC(N)C | 3.1.0 | CC(C)N | 2024.03.5 | CC(C)N | 20240905 | [
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MOPAC_2709/PM7_reference | Isopropylbutylamine | 2,709 | 0 | 1 | CCCCNC(C)C | 3.1.0 | CCCCNC(C)C | 2024.03.5 | CCCCNC(C)C | 20240905 | [
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MOPAC_2710/PM7_reference | Isopropylnitrite | 2,710 | 0 | 1 | [O][N]OC(C)C | 3.1.0 | CC(C)O[N-][O-] | 2024.03.5 | CC(C)O[N][O] | 20240905 | [
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MOPAC_2711/PM7_reference | Isopropylurea | 2,711 | 0 | 1 | CC(NC(=O)N)C | 3.1.0 | CC(C)NC(N)=O | 2024.03.5 | CC(C)NC(=O)N | 20240905 | [
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MOPAC_2712/PM7_reference | Isoquinoline | 2,712 | 0 | 1 | c1ccc2c(c1)cncc2 | 3.1.0 | c1ccc2cnccc2c1 | 2024.03.5 | C1=CC2=C(C=C1)C=NC=C2 | 20240905 | [
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MOPAC_2713/PM7_reference | Isoxazole | 2,713 | 0 | 1 | c1ccno1 | 3.1.0 | c1cnoc1 | 2024.03.5 | C1=CON=C1 | 20240905 | [
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MOPAC_2714/PM7_reference | K(+)(H2O)2 | 2,714 | 1 | 1 | O.O.[K+] | 3.1.0 | O.O.[KH] | 2024.03.5 | O.O.[K] | 20240905 | [
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MOPAC_2715/PM7_reference | K(+)(H2O)3 | 2,715 | 1 | 1 | O.O.O.[K+] | 3.1.0 | O.O.O.[KH] | 2024.03.5 | O.O.O.[K] | 20240905 | [
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H=-80.2 HR=PW91D | [
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MOPAC_2716/PM7_reference | K(+)(H2O)4 | 2,716 | 1 | 1 | O.O.O.O.[K+] | 3.1.0 | O.O.O.O.[KH] | 2024.03.5 | O.O.O.O.[K] | 20240905 | [
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MOPAC_2717/PM7_reference | K(+)(H2O)5.Br | 2,717 | 0 | 1 | [Br].O.O.O.O.O.[K] | 3.1.0 | Br.O.O.O.O.O.[KH] | 2024.03.5 | O.O.O.O.O.[K].[Br] | 20240905 | [
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MOPAC_2718/PM7_reference | K(+)(H2O)5.Cl | 2,718 | 0 | 1 | [Cl].O.O.O.O.O.[K] | 3.1.0 | O.O.O.O.O.[Cl-].[KH] | 2024.03.5 | O.O.O.O.O.[Cl].[K] | 20240905 | [
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MOPAC_2719/PM7_reference | K(+)(H2O)5.F | 2,719 | 0 | 1 | [OH].F.O.O.O.O.[K] | 3.1.0 | F.O.O.O.O.[KH].[OH-] | 2024.03.5 | O.O.O.O.[OH].F.[K] | 20240905 | [
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MOPAC_2720/PM7_reference | K(+)(H2O)5.I | 2,720 | 0 | 1 | [I].O.O.O.O.O.[K] | 3.1.0 | I.O.O.O.O.O.[KH] | 2024.03.5 | O.O.O.O.O.[K].[I] | 20240905 | [
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MOPAC_2721/PM7_reference | K(+)(H2O)5 | 2,721 | 1 | 1 | O.O.O.O.O.[K+] | 3.1.0 | O.O.O.O.O.[KH] | 2024.03.5 | O.O.O.O.O.[K] | 20240905 | [
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MOPAC_2722/PM7_reference | K(+)(H2O)5.OH | 2,722 | 0 | 1 | [OH].O.O.O.O.O.[K] | 3.1.0 | O.O.O.O.O.[KH].[OH-] | 2024.03.5 | O.O.O.O.O.[OH].[K] | 20240905 | [
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MOPAC_2723/PM7_reference | K(I)(H2O)6(+) (GUGNUR) | 2,723 | 1 | 1 | O.O.O.O.O.O.[K+] | 3.1.0 | O.O.O.O.O.O.[KH] | 2024.03.5 | O.O.O.O.O.O.[K] | 20240905 | [
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MOPAC_2731/PM7_reference | KCrO4(-) | 2,731 | -1 | 1 | [K]O[Cr]([O])([O])[O-] | 3.1.0 | [O-][Cr]([O-])([O-])O[K] | 2024.03.5 | [O][Cr]([O])([O])O[K] | 20240905 | [
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MOPAC_2732/PM7_reference | Ketene | 2,732 | 0 | 1 | C=C=O | 3.1.0 | C=C=O | 2024.03.5 | C=C=O | 20240905 | [
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MOPAC_2733/PM7_reference | KHCO3.2H2O | 2,733 | 0 | 1 | OC(=O)O[K].O.O | 3.1.0 | O.O.O=C(O)O[K] | 2024.03.5 | C(=O)(O)O[K].O.O | 20240905 | [
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] | [
19,
8,
16,
8,
8,
8,
8,
1,
1,
8,
1,
1,
1
] | [
"K",
"O",
"S",
"O",
"O",
"O",
"O",
"H",
"H",
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"H",
"H",
"H"
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5,
1,
6,
13,
1,
7,
12,
1,
7,
11,
1
] | -1,384.904 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,442.802192 | kJ/mol |
MOPAC_2735/PM7_reference | KNO3.2H2O | 2,735 | 0 | 1 | [K]ON(=O)=O.O.O | 3.1.0 | O.O.O=[N+2](=O)O[K] | 2024.03.5 | N(=O)(=O)O[K].O.O | 20240905 | [
"PM7"
] | KNO3.2H2O
H=-199.3 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11
] | [
19,
8,
7,
8,
8,
8,
1,
1,
8,
1,
1
] | [
"K",
"O",
"N",
"O",
"O",
"O",
"H",
"H",
"O",
"H",
"H"
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0,
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2,
3,
4,
2,
3,
5,
1,
6,
10,
1,
6,
11,
1
] | -833.8712 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -826.741664 | kJ/mol |
MOPAC_2736/PM7_reference | KOH.2H2O | 2,736 | 0 | 1 | O[K].O.O | 3.1.0 | O.O.O[K] | 2024.03.5 | O.O.O[K] | 20240905 | [
"PM7"
] | KOH.2H2O
H=-156.2 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9
] | [
19,
8,
8,
8,
1,
1,
1,
1,
1
] | [
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"O",
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"O",
"H",
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6,
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5,
1,
3,
8,
1,
3,
7,
1,
4,
9,
1
] | -653.5408 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -781.541912 | kJ/mol |
MOPAC_2737/PM7_reference | KOH.H2O | 2,737 | 0 | 1 | O[K].O | 3.1.0 | O.O[K] | 2024.03.5 | O.O[K] | 20240905 | [
"PM7"
] | KOH.H2O
H=-99.9 HR=PW91D | [
1,
2,
3,
4,
5,
6
] | [
19,
8,
8,
1,
1,
1
] | [
"K",
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2.3661999702453613,
3.10509991645813,
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1,
3,
1,
2,
4,
1,
2,
6,
1,
3,
5,
1
] | -417.9816 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -513.820304 | kJ/mol |
MOPAC_2738/PM7_reference | Krypton, atom | 2,738 | 0 | 1 | [Kr] | 3.1.0 | [Kr] | 2024.03.5 | [Kr] | 20240905 | [
"PM7"
] | Krypton, atom
H=0.00 HR=CRC | [
1
] | [
36
] | [
"Kr"
] | [
0,
0,
0
] | [] | 0 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 0 | kJ/mol |
MOPAC_2739/PM7_reference | La(II)(H2O)6 2Tg | 2,739 | 2 | 2 | O.O.O.O.O.O.[La+2] | 3.1.0 | O.O.O.O.O.O.[La] | 2024.03.5 | O.O.O.O.O.O.[La] | 20240905 | [
"ALLVECS",
"RELSCF=1",
"CHARGE=2",
"SYM",
"OPEN(1,9)",
"MECI",
"PM7"
] | La(II)(H2O)6 2Tg
ROOT=1,2,TG H=0 HR=GS | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
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8,
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8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
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"H",
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"H",
"H",
"H",
"H",
"H",
"H",
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"H",
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0.7595999836921692,
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0,
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5,
19,
1,
6,
14,
1,
6,
15,
1,
7,
10,
1,
7,
11,
1
] | 0 | null | GS | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -284.047576 | kJ/mol |
MOPAC_2740/PM7_reference | La(II)(H2O)6 | 2,740 | 2 | 2 | O.O.O.O.O.O.[La+2] | 3.1.0 | O.O.O.O.O.O.[La] | 2024.03.5 | O.O.O.O.O.O.[La] | 20240905 | [
"CHARGE=2",
"UHF",
"SYM",
"PM7"
] | La(II)(H2O)6
H=-6.5 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
] | [
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8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"La",
"O",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
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0,
0.7595000267028809,
3.947000026702881,
0,
-0.7595000267028809,
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5,
18,
1,
5,
19,
1,
6,
14,
1,
6,
15,
1,
7,
10,
1,
7,
11,
1
] | -27.196 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -282.79656 | kJ/mol |
MOPAC_2741/PM7_reference | La(II)(NH3)6 | 2,741 | 2 | 2 | [NH3][La+2]([NH3])([NH3])([NH3])([NH3])[NH3] | 3.1.0 | [NH3+][La]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+] | 2024.03.5 | [NH3][La]([NH3])([NH3])([NH3])([NH3])[NH3] | 20240905 | [
"UHF",
"CHARGE=2",
"PM7"
] | La(II)(NH3)6
H=225.6 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
] | [
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7,
7,
7,
1,
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1,
1,
1,
1,
1,
1,
1,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
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"H",
"H",
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"H",
"H",
"H",
"H",
"H",
"H",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
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] | [
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2.441499948501587,
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-2.510200023651123,
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-0.4708999991416931,
2.484100103378296,
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1,
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17,
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2,
1,
1,
4,
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1,
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1,
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2,
16,
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2,
15,
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20,
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3,
13,
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21,
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11,
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22,
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23,
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24,
1,
6,
7,
1,
17,
18,
1,
17,
19,
1,
17,
25,
1
] | 943.9104 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -51.429728 | kJ/mol |
MOPAC_2742/PM7_reference | Lanthanum(I) chloride | 2,742 | 0 | 1 | Cl[La] | 3.1.0 | Cl[La] | 2024.03.5 | Cl[La] | 20240905 | [
"UHF",
"PM7"
] | Lanthanum(I) chloride
D=5.541 DR=PW91D I=3.802 IR=PW91D H=23.2 HR=PW91D | [
1,
2
] | [
57,
17
] | [
"La",
"Cl"
] | [
0,
0,
0,
2.5868000984191895,
0,
0
] | [
1,
2,
1
] | 97.0688 | null | PW91D | kJ/mol | 3.802 | null | PW91D | eV | null | null | null | null | 5.541 | PW91D | D | -89.776088 | kJ/mol |
MOPAC_2743/PM7_reference | Lanthanum(I) fluoride | 2,743 | 0 | 1 | F[La] | 3.1.0 | F[La] | 2024.03.5 | F[La] | 20240905 | [
"UHF",
"PM7"
] | Lanthanum(I) fluoride
D=2.455 DR=PW91D I=3.825 IR=PW91D H=-16.9 HR=PW91D | [
1,
2
] | [
57,
9
] | [
"La",
"F"
] | [
0,
0,
0,
2.084399938583374,
0,
0
] | [
1,
2,
1
] | -70.7096 | null | PW91D | kJ/mol | 3.825 | null | PW91D | eV | null | null | null | null | 2.455 | PW91D | D | -239.295512 | kJ/mol |
MOPAC_2744/PM7_reference | Lanthanum(II) tetracyanide 2E | 2,744 | -2 | 2 | N#[C-2][La](C#N)(C#N)C#N | 3.1.0 | N#C[La](C#N)(C#N)C#N | 2024.03.5 | C(#N)[La](C#N)(C#N)C#N | 20240905 | [
"SYMMETRY",
"CHARGE=-2",
"OPEN(1,5)",
"MECI",
"ALLVECS",
"PM7"
] | Lanthanum(II) tetracyanide 2E
ROOT=1,2,E H=0 HR=GS | [
1,
2,
3,
4,
5,
6,
7,
8,
9
] | [
6,
57,
6,
6,
6,
7,
7,
7,
7
] | [
"C",
"La",
"C",
"C",
"C",
"N",
"N",
"N",
"N"
] | [
0,
0,
0,
2.7400999069213867,
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0,
3.6535000801086426,
0,
2.583400011062622,
3.6535000801086426,
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3.6535000801086426,
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4.039599895477295,
0,
3.6754000186920166,
4.039599895477295,
-3.1828999519348145,
-1.8377000093460083,
4.039599895477295,
3.1828999519348145,
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1,
2,
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6,
3,
2,
5,
1,
2,
4,
1,
2,
3,
1,
3,
7,
3,
4,
8,
3,
5,
9,
3
] | 0 | null | GS | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 314.515464 | kJ/mol |
MOPAC_2745/PM7_reference | Lanthanum(III) hexabromide | 2,745 | -3 | 1 | [Br-3][La](Br)(Br)(Br)(Br)Br | 3.1.0 | Br[La](Br)(Br)(Br)(Br)Br | 2024.03.5 | Br[La](Br)(Br)(Br)(Br)Br | 20240905 | [
"SYMMETRY",
"CHARGE=-3",
"PM7"
] | Lanthanum(III) hexabromide
I=-3.953 IR=PW91D H=-219.1 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
35,
57,
35,
35,
35,
35,
35
] | [
"Br",
"La",
"Br",
"Br",
"Br",
"Br",
"Br"
] | [
0,
0,
0,
2.467099905014038,
0,
0,
2.467099905014038,
0,
2.467099905014038,
4.934199810028076,
0,
0,
2.467099905014038,
0,
-2.467099905014038,
2.467099905014038,
-2.467099905014038,
0,
2.467099905014038,
2.467099905014038,
0
] | [
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
6,
1,
2,
7,
1,
2,
3,
1
] | -916.7144 | null | PW91D | kJ/mol | -3.953 | null | PW91D | eV | null | null | null | null | null | null | null | -785.470688 | kJ/mol |
MOPAC_2746/PM7_reference | Lanthanum(III) hexachloride | 2,746 | -3 | 1 | [Cl-3][La](Cl)(Cl)(Cl)(Cl)Cl | 3.1.0 | Cl[La](Cl)(Cl)(Cl)(Cl)Cl | 2024.03.5 | Cl[La](Cl)(Cl)(Cl)(Cl)Cl | 20240905 | [
"SYMMETRY",
"CHARGE=-3",
"PM7"
] | Lanthanum(III) hexachloride
I=-4.209 IR=PW91D H=-266.3 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
17,
57,
17,
17,
17,
17,
17
] | [
"Cl",
"La",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
2.696199893951416,
0,
0,
2.696199893951416,
0,
2.696199893951416,
5.392399787902832,
0,
0,
2.696199893951416,
0,
-2.696199893951416,
2.696199893951416,
-2.696199893951416,
0,
2.696199893951416,
2.696199893951416,
0
] | [
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
6,
1,
2,
7,
1,
2,
3,
1
] | -1,114.1992 | null | PW91D | kJ/mol | -4.209 | null | PW91D | eV | null | null | null | null | null | null | null | -1,208.489824 | kJ/mol |
MOPAC_2747/PM7_reference | Lanthanum(III) hexafluoride | 2,747 | -3 | 1 | [F-3][La](F)(F)(F)(F)F | 3.1.0 | F[La](F)(F)(F)(F)F | 2024.03.5 | F[La](F)(F)(F)(F)F | 20240905 | [
"SYMMETRY",
"CHARGE=-3",
"PM7"
] | Lanthanum(III) hexafluoride
H=-388.0 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
9,
57,
9,
9,
9,
9,
9
] | [
"F",
"La",
"F",
"F",
"F",
"F",
"F"
] | [
0,
0,
0,
2.25,
0,
0,
2.25,
0,
2.25,
4.5,
0,
0,
2.25,
0,
-2.25,
2.25,
-2.25,
0,
2.25,
2.25,
0
] | [
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
6,
1,
2,
7,
1,
2,
3,
1
] | -1,623.392 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,631.63448 | kJ/mol |
MOPAC_2748/PM7_reference | Lanthanum(III) hexaiodide | 2,748 | -3 | 1 | [I-3][La](I)(I)(I)(I)I | 3.1.0 | I[La](I)(I)(I)(I)I | 2024.03.5 | I[La](I)(I)(I)(I)I | 20240905 | [
"SYMMETRY",
"CHARGE=-3",
"PM7"
] | Lanthanum(III) hexaiodide
H=-137.2 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
53,
57,
53,
53,
53,
53,
53
] | [
"I",
"La",
"I",
"I",
"I",
"I",
"I"
] | [
0,
0,
0,
2.927500009536743,
0,
0,
2.927500009536743,
0,
2.927500009536743,
5.855100154876709,
0,
0,
2.927500009536743,
0,
-2.927500009536743,
2.927500009536743,
-2.927500009536743,
0,
2.927500009536743,
2.927500009536743,
0
] | [
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
6,
1,
2,
7,
1,
2,
3,
1
] | -574.0448 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,055.610648 | kJ/mol |
MOPAC_2749/PM7_reference | Lanthanum(III) hexaquo | 2,749 | 3 | 1 | O.O.O.O.O.O.[La+3] | 3.1.0 | O.O.O.O.O.O.[La] | 2024.03.5 | O.O.O.O.O.O.[La] | 20240905 | [
"CHARGE=3",
"XYZ",
"PM7"
] | Lanthanum(III) hexaquo
H=283.2 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
] | [
57,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"La",
"O",
"O",
"O",
"O",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
0.0003000000142492354,
0.0005000000237487257,
0.00019999999494757503,
2.732599973678589,
-0.0003000000142492354,
0,
-0.0027000000700354576,
2.732800006866455,
-0.0005000000237487257,
-0.005900000222027302,
0.002199999988079071,
-2.7339000701904297,
0.005200000014156103,
-2.7339000701904297,
-0.004399999976158142,
-0.004100000020116568,
0.00559999980032444,
2.7327001094818115,
-2.734299898147583,
-0.010400000028312206,
0.0026000000070780516,
3.3612000942230225,
0.7652000188827515,
0.00039999998989515007,
3.360100030899048,
-0.765999972820282,
-0.0006000000284984708,
-3.3654000759124756,
0.7526000142097473,
0.0032999999821186066,
-3.358299970626831,
-0.7781999707221985,
0.00279999990016222,
0.7573000192642212,
0.003700000001117587,
-3.364000082015991,
-0.7735000252723694,
0.001500000013038516,
-3.359499931335449,
-0.7713000178337097,
0.00559999980032444,
3.359100103378296,
0.7598999738693237,
0.007600000128149986,
3.362600088119507,
-0.003599999938160181,
3.3605000972747803,
-0.7663000226020813,
-0.0035000001080334187,
3.3610999584198,
0.7648000121116638,
0.006200000178068876,
-3.363600015640259,
0.7599999904632568,
0.006399999838322401,
-3.360100030899048,
-0.7709000110626221
] | [
2,
9,
1,
2,
8,
1,
3,
16,
1,
3,
17,
1,
4,
12,
1,
4,
13,
1,
5,
19,
1,
5,
18,
1,
6,
14,
1,
6,
15,
1,
7,
11,
1,
7,
10,
1
] | 1,184.9088 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,214.330688 | kJ/mol |
MOPAC_2750/PM7_reference | Lanthanum(III) oxide chloride | 2,750 | 0 | 1 | Cl[La]=O | 3.1.0 | O=[La]Cl | 2024.03.5 | O=[La]Cl | 20240905 | [
"PM7"
] | Lanthanum(III) oxide chloride
D=7.364 DR=PW91D I=5.971 IR=PW91D H=-104.6 HR=PW91D | [
1,
2,
3
] | [
57,
8,
17
] | [
"La",
"O",
"Cl"
] | [
0,
0,
0,
1.763700008392334,
0,
0,
-1.59660005569458,
0,
-1.998900055885315
] | [
1,
3,
1,
1,
2,
2
] | -437.6464 | null | PW91D | kJ/mol | 5.971 | null | PW91D | eV | null | null | null | null | 7.364 | PW91D | D | -451.478704 | kJ/mol |
MOPAC_2751/PM7_reference | Lanthanum(III) oxide fluoride | 2,751 | 0 | 1 | F[La]=O | 3.1.0 | O=[La]F | 2024.03.5 | O=[La]F | 20240905 | [
"PM7"
] | Lanthanum(III) oxide fluoride
D=6.734 DR=PW91D I=5.6 IR=PW91D H=-138.8 HR=PW91D | [
1,
2,
3
] | [
57,
8,
9
] | [
"La",
"O",
"F"
] | [
0,
0,
0,
1.7719999551773071,
0,
0,
-1.1101000308990479,
0,
-1.747499942779541
] | [
1,
3,
1,
1,
2,
2
] | -580.7392 | null | PW91D | kJ/mol | 5.6 | null | PW91D | eV | null | null | null | null | 6.734 | PW91D | D | -609.58788 | kJ/mol |
MOPAC_2752/PM7_reference | Lanthanum(III) tetrabromide | 2,752 | -1 | 1 | Br[La-](Br)(Br)Br | 3.1.0 | Br[La](Br)(Br)Br | 2024.03.5 | Br[La](Br)(Br)Br | 20240905 | [
"CHARGE=-1",
"SHIFT=80",
"PM7"
] | Lanthanum(III) tetrabromide
H=-258.9 HR=PW91D | [
1,
2,
3,
4,
5
] | [
57,
35,
35,
35,
35
] | [
"La",
"Br",
"Br",
"Br",
"Br"
] | [
0,
0,
0,
2.200900077819824,
0,
0,
-0.734000027179718,
0,
-2.0750999450683594,
-0.7332000136375427,
-1.7969000339508057,
1.0377999544143677,
-0.7342000007629395,
1.7958999872207642,
1.0388000011444092
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -1,083.2376 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,123.755456 | kJ/mol |
MOPAC_2753/PM7_reference | Lanthanum(III) tetrachloride, anion | 2,753 | -1 | 1 | [Cl-][La](Cl)(Cl)Cl | 3.1.0 | Cl[La](Cl)(Cl)Cl | 2024.03.5 | Cl[La](Cl)(Cl)Cl | 20240905 | [
"CHARGE=-1",
"SYMMETRY",
"PM7"
] | Lanthanum(III) tetrachloride, anion
H=-299.9 HR=NIST | [
1,
2,
3,
4,
5
] | [
17,
57,
17,
17,
17
] | [
"Cl",
"La",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
2.493000030517578,
0,
0,
3.3241000175476074,
0,
2.3505001068115234,
3.3241000175476074,
2.035599946975708,
-1.1751999855041504,
3.3241000175476074,
-2.035599946975708,
-1.1751999855041504
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -1,254.7816 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,242.94088 | kJ/mol |
MOPAC_2754/PM7_reference | Lanthanum(III) tetrachloride | 2,754 | -1 | 1 | Cl[La-](Cl)(Cl)Cl | 3.1.0 | Cl[La](Cl)(Cl)Cl | 2024.03.5 | Cl[La](Cl)(Cl)Cl | 20240905 | [
"CHARGE=-1",
"SHIFT=80",
"PM7"
] | Lanthanum(III) tetrachloride
H=-303.3 HR=PW91D | [
1,
2,
3,
4,
5
] | [
57,
17,
17,
17,
17
] | [
"La",
"Cl",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
2.4918999671936035,
0,
0,
-0.8319000005722046,
0,
-2.3489999771118164,
-0.8299000263214111,
-2.0350000858306885,
1.174399971961975,
-0.8305000066757202,
2.033799886703491,
1.1761000156402588
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -1,269.0072 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,242.94088 | kJ/mol |
MOPAC_2755/PM7_reference | Lanthanum(III) tetrafluoride, anion | 2,755 | -1 | 1 | [F-][La](F)(F)F | 3.1.0 | F[La](F)(F)F | 2024.03.5 | F[La](F)(F)F | 20240905 | [
"CHARGE=-1",
"SYMMETRY",
"PM7"
] | Lanthanum(III) tetrafluoride, anion
H=-477.5 HR=NIST | [
1,
2,
3,
4,
5
] | [
9,
57,
9,
9,
9
] | [
"F",
"La",
"F",
"F",
"F"
] | [
0,
0,
0,
2.075200080871582,
0,
0,
2.766900062561035,
0,
1.9565000534057617,
2.766900062561035,
1.6943999528884888,
-0.9782999753952026,
2.766900062561035,
-1.6943999528884888,
-0.9782999753952026
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -1,997.86 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,843.646128 | kJ/mol |
MOPAC_2756/PM7_reference | Lanthanum(III) tetraiodide | 2,756 | -1 | 1 | I[La-](I)(I)I | 3.1.0 | I[La](I)(I)I | 2024.03.5 | I[La](I)(I)I | 20240905 | [
"CHARGE=-1",
"SHIFT=80",
"PM7"
] | Lanthanum(III) tetraiodide
H=-187.2 HR=PW91D | [
1,
2,
3,
4,
5
] | [
57,
53,
53,
53,
53
] | [
"La",
"I",
"I",
"I",
"I"
] | [
0,
0,
0,
2.7434000968933105,
0,
0,
-0.9153000116348267,
0,
-2.5862998962402344,
-0.9136000275611877,
-2.2416000366210938,
1.2908999919891357,
-0.9150000214576721,
2.238600015640259,
1.2950999736785889
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -783.2448 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -988.767064 | kJ/mol |
MOPAC_2757/PM7_reference | Lanthanum(III) tribromide | 2,757 | 0 | 1 | Br[La](Br)Br | 3.1.0 | Br[La](Br)Br | 2024.03.5 | Br[La](Br)Br | 20240905 | [
"PM7"
] | Lanthanum(III) tribromide
D=0.751 DR=PW91D I=7.173 IR=PW91D H=-131.6 HR=PW91D | [
1,
2,
3,
4
] | [
35,
57,
35,
35
] | [
"Br",
"La",
"Br",
"Br"
] | [
0,
0,
0,
2.113300085067749,
0,
0,
3.1705000400543213,
0,
1.8299000263214111,
3.1691999435424805,
0.019300000742077827,
-1.8305000066757202
] | [
1,
2,
1,
2,
4,
1,
2,
3,
1
] | -550.6144 | null | PW91D | kJ/mol | 7.173 | null | PW91D | eV | null | null | null | null | 0.751 | PW91D | D | -668.783112 | kJ/mol |
MOPAC_2758/PM7_reference | Lanthanum(III) trichloride | 2,758 | 0 | 1 | Cl[La](Cl)Cl | 3.1.0 | Cl[La](Cl)Cl | 2024.03.5 | Cl[La](Cl)Cl | 20240905 | [
"PM7"
] | Lanthanum(III) trichloride
I=7.704 IR=PW91D D=1.296 DR=PW91D H=-163.0 HR=PW91D | [
1,
2,
3,
4
] | [
17,
57,
17,
17
] | [
"Cl",
"La",
"Cl",
"Cl"
] | [
0,
0,
0,
2.4333999156951904,
0,
0,
3.6505000591278076,
0,
2.1071999073028564,
3.649399995803833,
0.01759999990463257,
-2.1077001094818115
] | [
1,
2,
1,
2,
4,
1,
2,
3,
1
] | -681.992 | null | PW91D | kJ/mol | 7.704 | null | PW91D | eV | null | null | null | null | 1.296 | PW91D | D | -650.285648 | kJ/mol |
MOPAC_2759/PM7_reference | Lanthanum(III) trifluoride | 2,759 | 0 | 1 | F[La](F)F | 3.1.0 | F[La](F)F | 2024.03.5 | F[La](F)F | 20240905 | [
"PM7"
] | Lanthanum(III) trifluoride
I=8.160 IR=PW91D D=1.627 DR=PW91D H=-288.3 HR=PW91D | [
1,
2,
3,
4
] | [
9,
57,
9,
9
] | [
"F",
"La",
"F",
"F"
] | [
0,
0,
0,
2.027600049972534,
0,
0,
3.035099983215332,
0,
1.7596999406814575,
3.033799886703491,
0.2851000130176544,
-1.7371000051498413
] | [
1,
2,
1,
2,
4,
1,
2,
3,
1
] | -1,206.2472 | null | PW91D | kJ/mol | 8.16 | null | PW91D | eV | null | null | null | null | 1.627 | PW91D | D | -1,198.301784 | kJ/mol |
MOPAC_2760/PM7_reference | Lanthanum, atom | 2,760 | 0 | 2 | [La] | 3.1.0 | [La] | 2024.03.5 | [La] | 20240905 | [
"OPEN(3,9)",
"MECI",
"PM7"
] | Lanthanum, atom
HR=CRC H=104.5 | [
1
] | [
57
] | [
"La"
] | [
0,
0,
0
] | [] | 437.228 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 328.5486 | kJ/mol |
MOPAC_2761/PM7_reference | Lanthanum, cation | 2,761 | 1 | 1 | [La+] | 3.1.0 | [La] | 2024.03.5 | [La] | 20240905 | [
"OPEN(2,6)",
"MECI",
"CHARGE=1",
"PM7"
] | Lanthanum, cation
HR=NIST H=231.3 HWT=0.5 | [
1
] | [
57
] | [
"La"
] | [
0,
0,
0
] | [] | 967.7592 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 593.62592 | kJ/mol |
MOPAC_2762/PM7_reference | Lanthanum, dimer | 2,762 | 0 | 1 | [La][La] | 3.1.0 | [La][La] | 2024.03.5 | [La][La] | 20240905 | [
"FIELD=(0.,0.1,0)",
"UHF",
"PM7"
] | Lanthanum, dimer
H=71.1 HR=PW91D | [
1,
2
] | [
57,
57
] | [
"La",
"La"
] | [
0,
0,
0,
3.8436999320983887,
0,
0
] | [
1,
2,
1
] | 297.4824 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 775.600632 | kJ/mol |
MOPAC_2763/PM7_reference | Lead bromide | 2,763 | 0 | 2 | Br[Pb] | 3.1.0 | Br[PbH] | 2024.03.5 | Br[Pb] | 20240905 | [
"OPEN(1,3)",
"PM7"
] | Lead bromide
H=16.95 HR=JANAF86 | [
1,
2
] | [
82,
35
] | [
"Pb",
"Br"
] | [
0,
0,
0,
2.618299961090088,
0,
0
] | [
1,
2,
1
] | 70.9188 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 55.990288 | kJ/mol |
MOPAC_2764/PM7_reference | Lead chloride, cation | 2,764 | 1 | 1 | Cl[Pb+] | 3.1.0 | Cl[PbH] | 2024.03.5 | Cl[Pb] | 20240905 | [
"CHARGE=1",
"PM7"
] | Lead chloride, cation
H=178.2 HR=JANAF86 | [
1,
2
] | [
82,
17
] | [
"Pb",
"Cl"
] | [
0,
0,
0,
2.2174999713897705,
0,
0
] | [
1,
2,
1
] | 745.5888 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 709.468328 | kJ/mol |
MOPAC_2765/PM7_reference | Lead chloride | 2,765 | 0 | 2 | Cl[Pb] | 3.1.0 | Cl[PbH] | 2024.03.5 | Cl[Pb] | 20240905 | [
"PM7"
] | Lead chloride
H=3.6 HR=JANAF86 | [
1,
2
] | [
82,
17
] | [
"Pb",
"Cl"
] | [
0,
0,
0,
2.3159000873565674,
0,
0
] | [
1,
2,
1
] | 15.0624 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 13.121024 | kJ/mol |
MOPAC_2766/PM7_reference | Lead dibromide | 2,766 | 0 | 1 | Br[Pb]Br | 3.1.0 | Br[Pb]Br | 2024.03.5 | Br[Pb]Br | 20240905 | [
"PM7"
] | Lead dibromide
H=-24.95,1.5 I=9.85 IR=NP1984 HR=JANAF86 | [
1,
2,
3
] | [
35,
82,
35
] | [
"Br",
"Pb",
"Br"
] | [
0,
0,
0,
2.5961999893188477,
0,
0,
2.803499937057495,
0,
2.5876998901367188
] | [
1,
2,
1,
2,
3,
1
] | -104.3908 | 6.276 | JANAF86 | kJ/mol | 9.85 | null | NP1984 | eV | null | null | null | null | null | null | null | -49.417224 | kJ/mol |
MOPAC_2767/PM7_reference | Lead dichloride, cation | 2,767 | 1 | 2 | Cl[Pb][Cl+] | 3.1.0 | Cl[Pb]Cl | 2024.03.5 | Cl[Pb]Cl | 20240905 | [
"CHARGE=1",
"PULAY",
"PM7"
] | Lead dichloride, cation
H=195.1 HR=JANAF86 | [
1,
2,
3
] | [
17,
82,
17
] | [
"Cl",
"Pb",
"Cl"
] | [
0,
0,
0,
2.3719000816345215,
0,
0,
4.743800163269043,
0,
0.00019999999494757503
] | [
1,
2,
1,
2,
3,
1
] | 816.2984 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 898.108152 | kJ/mol |
MOPAC_2768/PM7_reference | Lead dichloride | 2,768 | 0 | 1 | Cl[Pb]Cl | 3.1.0 | Cl[Pb]Cl | 2024.03.5 | Cl[Pb]Cl | 20240905 | [
"PM7"
] | Lead dichloride
H=-41.60 I=10.34 IR=NP1984 HR=JANAF86 | [
1,
2,
3
] | [
17,
82,
17
] | [
"Cl",
"Pb",
"Cl"
] | [
0,
0,
0,
2.340100049972534,
0,
0,
2.651599884033203,
0,
2.3194000720977783
] | [
1,
2,
1,
2,
3,
1
] | -174.0544 | null | JANAF86 | kJ/mol | 10.34 | null | NP1984 | eV | null | null | null | null | null | null | null | -117.808888 | kJ/mol |
MOPAC_2769/PM7_reference | Lead difluoride | 2,769 | 0 | 1 | F[Pb]F | 3.1.0 | F[Pb]F | 2024.03.5 | F[Pb]F | 20240905 | [
"PM7"
] | Lead difluoride
H=-104 I=11.84 IR=NP1983 HR=JANAF86 | [
1,
2,
3
] | [
9,
82,
9
] | [
"F",
"Pb",
"F"
] | [
0,
0,
0,
1.9428999423980713,
0,
0,
2.2871999740600586,
0,
1.9121999740600586
] | [
1,
2,
1,
2,
3,
1
] | -435.136 | null | JANAF86 | kJ/mol | 11.84 | null | NP1983 | eV | null | null | null | null | null | null | null | -602.215672 | kJ/mol |
MOPAC_2770/PM7_reference | Lead diiodide | 2,770 | 0 | 1 | I[Pb]I | 3.1.0 | I[Pb]I | 2024.03.5 | I[Pb]I | 20240905 | [
"PM7"
] | Lead diiodide
H=-0.76 I=8.90 IR=NP1984 HR=JANAF86 | [
1,
2,
3
] | [
53,
82,
53
] | [
"I",
"Pb",
"I"
] | [
0,
0,
0,
2.7637999057769775,
0,
0,
3.113600015640259,
0,
2.7416000366210938
] | [
1,
2,
1,
2,
3,
1
] | -3.17984 | null | JANAF86 | kJ/mol | 8.9 | null | NP1984 | eV | null | null | null | null | null | null | null | -19.275688 | kJ/mol |
MOPAC_2771/PM7_reference | Lead dioxide | 2,771 | 0 | 1 | [O][Pb][O] | 3.1.0 | [O-][Pb][O-] | 2024.03.5 | [O][Pb][O] | 20240905 | [
"PM7"
] | Lead dioxide
I=8.87 IR=ZM1978 | [
1,
2,
3
] | [
8,
82,
8
] | [
"O",
"Pb",
"O"
] | [
0,
0,
0,
1.7174999713897705,
0,
0,
3.434999942779541,
0,
0.00019999999494757503
] | [
1,
2,
1,
2,
3,
1
] | null | null | null | null | 8.87 | null | ZM1978 | eV | null | null | null | null | null | null | null | 54.848056 | kJ/mol |
MOPAC_2772/PM7_reference | Lead fluoride | 2,772 | 0 | 2 | F[Pb] | 3.1.0 | F[PbH] | 2024.03.5 | F[Pb] | 20240905 | [
"PM7"
] | Lead fluoride
H=-19.18,2.5 HR=JANAF86 | [
1,
2
] | [
82,
9
] | [
"Pb",
"F"
] | [
0,
0,
0,
1.9443000555038452,
0,
0
] | [
1,
2,
1
] | -80.24912 | 10.46 | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -207.907144 | kJ/mol |
MOPAC_2773/PM7_reference | Lead hydride | 2,773 | 0 | 2 | [PbH] | 3.1.0 | [PbH2] | 2024.03.5 | [PbH] | 20240905 | [
"PM7"
] | Lead hydride
H=56.5 HR=JANAF | [
1,
2
] | [
82,
1
] | [
"Pb",
"H"
] | [
0,
0,
0,
1.7307000160217285,
0,
0
] | [
1,
2,
1
] | 236.396 | null | JANAF | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 246.743032 | kJ/mol |
MOPAC_2774/PM7_reference | Lead iodide | 2,774 | 0 | 2 | I[Pb] | 3.1.0 | I[PbH] | 2024.03.5 | I[Pb] | 20240905 | [
"UHF",
"FIELD=(0.1,0.2,0.3)",
"PM7"
] | Lead iodide
H=25.75 HR=JANAF86 | [
1,
2
] | [
82,
53
] | [
"Pb",
"I"
] | [
0,
0,
0,
2.79229998588562,
0,
0
] | [
1,
2,
1
] | 107.738 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 55.718328 | kJ/mol |
MOPAC_2775/PM7_reference | Lead oxide | 2,775 | 0 | 1 | O=[Pb] | 3.1.0 | O=[Pb] | 2024.03.5 | O=[Pb] | 20240905 | [
"PM7"
] | Lead oxide
H=16.8 I=9.08 HR=CCHP1974 IR=ZM1978 D=4.64 DR=MCC1974 | [
1,
2
] | [
82,
8
] | [
"Pb",
"O"
] | [
0,
0,
0,
1.8315999507904053,
0,
0
] | [
1,
2,
2
] | 70.2912 | null | CCHP1974 | kJ/mol | 9.08 | null | ZM1978 | eV | null | null | null | null | 4.64 | MCC1974 | D | 8.188088 | kJ/mol |
MOPAC_2776/PM7_reference | Lead selenide | 2,776 | 0 | 1 | [Se]=[Pb] | 3.1.0 | [Se]=[Pb] | 2024.03.5 | [Se]=[Pb] | 20240905 | [
"PM7"
] | Lead selenide
D=3.28 DR=MCC1974 | [
1,
2
] | [
82,
34
] | [
"Pb",
"Se"
] | [
0,
0,
0,
2.4212000370025635,
0,
0
] | [
1,
2,
2
] | null | null | null | null | null | null | null | null | null | null | null | null | 3.28 | MCC1974 | D | 93.99356 | kJ/mol |
MOPAC_2777/PM7_reference | Lead sulfide | 2,777 | 0 | 1 | [S]#[Pb] | 3.1.0 | [S+]#[PbH] | 2024.03.5 | [S]#[Pb] | 20240905 | [
"PM7"
] | Lead sulfide
H=31.5 HR=JANAF86 D=3.59 DR=MCC1974 | [
1,
2
] | [
82,
16
] | [
"Pb",
"S"
] | [
0,
0,
0,
2.1673998832702637,
0,
0
] | [
1,
2,
3
] | 131.796 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | 3.59 | MCC1974 | D | 159.34764 | kJ/mol |
MOPAC_2778/PM7_reference | Lead telluride | 2,778 | 0 | 1 | [Te][Pb] | 3.1.0 | [TeH][PbH] | 2024.03.5 | [Te][Pb] | 20240905 | [
"PM7"
] | Lead telluride
IE=8.04 IR=LLNBS82 D=2.73 DR=MCC1974 | [
1,
2
] | [
82,
52
] | [
"Pb",
"Te"
] | [
0,
0,
0,
2.808799982070923,
0,
0
] | [
1,
2,
1
] | null | null | null | null | 8.04 | null | LLNBS82 | eV | null | null | null | null | 2.73 | MCC1974 | D | 390.421592 | kJ/mol |
MOPAC_2779/PM7_reference | Lead tetrachloride | 2,779 | 0 | 1 | Cl[Pb](Cl)(Cl)Cl | 3.1.0 | Cl[Pb](Cl)(Cl)Cl | 2024.03.5 | Cl[Pb](Cl)(Cl)Cl | 20240905 | [
"SHIFT=20",
"SYMMETRY",
"PM7"
] | Lead tetrachloride
H=-132.0 HR=NIST | [
1,
2,
3,
4,
5
] | [
17,
82,
17,
17,
17
] | [
"Cl",
"Pb",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
2.252000093460083,
0,
0,
3.002700090408325,
0,
2.123199939727783,
3.002700090408325,
-1.8387999534606934,
-1.0615999698638916,
3.002700090408325,
1.8387999534606934,
-1.0615999698638916
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -552.288 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 131.469648 | kJ/mol |
MOPAC_2780/PM7_reference | Lead tetrahydride (plumbane) | 2,780 | 0 | 1 | [PbH4] | 3.1.0 | [PbH4] | 2024.03.5 | [PbH4] | 20240905 | [
"SYMMETRY",
"PM7"
] | Lead tetrahydride (plumbane)
H=59.7 HR=SS1963 | [
1,
2,
3,
4,
5
] | [
1,
82,
1,
1,
1
] | [
"H",
"Pb",
"H",
"H",
"H"
] | [
0,
0,
0,
1.7231999635696411,
0,
0,
2.297600030899048,
0,
1.6246000528335571,
2.297600030899048,
1.406999945640564,
-0.8123000264167786,
2.297600030899048,
-1.406999945640564,
-0.8123000264167786
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | 249.7848 | null | SS1963 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 257.152824 | kJ/mol |
MOPAC_2781/PM7_reference | Lead, atom | 2,781 | 0 | 1 | [Pb] | 3.1.0 | [PbH2] | 2024.03.5 | [Pb] | 20240905 | [
"OPEN(2,3)",
"SCFCRT=1.D-3",
"PM7"
] | Lead, atom
H=46.62 HR=CRC | [
1
] | [
82
] | [
"Pb"
] | [
0,
0,
0
] | [] | 195.05808 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 166.372576 | kJ/mol |
MOPAC_2782/PM7_reference | Lead, cation | 2,782 | 1 | 2 | [Pb+] | 3.1.0 | [PbH2] | 2024.03.5 | [Pb] | 20240905 | [
"CHARGE=1",
"OPEN(3,4)",
"SCFCRT=1.D-3",
"PM7"
] | Lead, cation
H=217.6 HR=MOORE | [
1
] | [
82
] | [
"Pb"
] | [
0,
0,
0
] | [] | 910.4384 | null | MOORE | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 810.884304 | kJ/mol |
MOPAC_2783/PM7_reference | Lead, dimer | 2,783 | 0 | 3 | [Pb][Pb] | 3.1.0 | [PbH][PbH] | 2024.03.5 | [Pb][Pb] | 20240905 | [
"TRIPLET",
"UHF",
"PM7"
] | Lead, dimer
H=79.5 HR=JANAF86 | [
1,
2
] | [
82,
82
] | [
"Pb",
"Pb"
] | [
0,
0,
0,
2.8891000747680664,
0,
0
] | [
1,
2,
1
] | 332.628 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 363.982896 | kJ/mol |
MOPAC_2784/PM7_reference | LEU-LEU | 2,784 | 0 | 1 | CC(CC(C(=O)NC(C(=O)O)CC(C)C)N)C | 3.1.0 | CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O | 2024.03.5 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N | 20240905 | [
"PM7"
] | LEU-LEU
HR=PW91D H=-177.1 | [
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MOPAC_2785/PM7_reference | Leucine | 2,785 | 0 | 1 | NC(C(=O)O)CC(C)C | 3.1.0 | CC(C)CC(N)C(=O)O | 2024.03.5 | CC(C)CC(C(=O)O)N | 20240905 | [
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MOPAC_2786/PM7_reference | Li(+)(H2O)2 | 2,786 | 1 | 1 | O.O.[Li+] | 3.1.0 | O.O.[LiH2-] | 2024.03.5 | [Li].O.O | 20240905 | [
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MOPAC_2787/PM7_reference | Li(+)(H2O)3 | 2,787 | 1 | 1 | O.O.O.[Li+] | 3.1.0 | O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O | 20240905 | [
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H=-68.2 HR=PW91D | [
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MOPAC_2788/PM7_reference | Li(+)(H2O)4 | 2,788 | 1 | 1 | O.O.O.O.[Li+] | 3.1.0 | O.O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O.O | 20240905 | [
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MOPAC_2789/PM7_reference | Li(+)(H2O)5.Br | 2,789 | 0 | 1 | [Br].O.O.O.O.O.[Li] | 3.1.0 | Br.O.O.O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O.O.O.[Br] | 20240905 | [
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MOPAC_2790/PM7_reference | Li(+)(H2O)5.Cl | 2,790 | 0 | 1 | [Cl].O.O.O.O.O.[Li] | 3.1.0 | O.O.O.O.O.[Cl-].[LiH2-] | 2024.03.5 | [Li].O.O.O.O.O.[Cl] | 20240905 | [
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MOPAC_2791/PM7_reference | Li(+)(H2O)5.F | 2,791 | 0 | 1 | [Li]F.O.O.O.O.O | 3.1.0 | O.O.O.O.O.[Li]F | 2024.03.5 | [Li]F.O.O.O.O.O | 20240905 | [
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MOPAC_2792/PM7_reference | Li(+)(H2O)5.I | 2,792 | 0 | 1 | [I].O.O.O.O.O.[Li] | 3.1.0 | I.O.O.O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O.O.O.[I] | 20240905 | [
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MOPAC_2793/PM7_reference | Li(+)(H2O)5.OH | 2,793 | 0 | 1 | [OH].O.O.O.O.O.[Li] | 3.1.0 | O.O.O.O.O.[LiH2-].[OH-] | 2024.03.5 | [Li].O.O.O.O.O.[OH] | 20240905 | [
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MOPAC_2794/PM7_reference | Li(+)(H2O)6 | 2,794 | 1 | 1 | O.O.O.O.O.O.[Li+] | 3.1.0 | O.O.O.O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O.O.O.O | 20240905 | [
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MOPAC_2795/PM7_reference | Li(I)(Cp)N2 (SIJNII) | 2,795 | 0 | 1 | CC1=CC=C[CH]1.CN(CC[N](C)(C)[Li])C | 3.1.0 | Cc1ccc[cH-]1.[Li][N+](C)(C)CCN(C)C | 2024.03.5 | [Li][N](C)(C)CCN(C)C.CC1=CC=C[CH]1 | 20240905 | [
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MOPAC_2796/PM7_reference | Li(I)(H2O)4(+) (BADTUV10) | 2,796 | 1 | 1 | O.O.O.O.[Li+] | 3.1.0 | O.O.O.O.[LiH2-] | 2024.03.5 | [Li].O.O.O.O | 20240905 | [
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MOPAC_2797/PM7_reference | Li(I)2(Cp)2O4 (DANPOX) | 2,797 | 0 | 1 | C1=CC2=CC=CC2=C1.COCCOC.COCCOC.[Li].[Li] | 3.1.0 | C1=CC2=CC=CC2=C1.COCCOC.COCCOC.[LiH2-].[LiH2-] | 2024.03.5 | [Li].[Li].COCCOC.COCCOC.C1=CC2=CC=CC2=C1 | 20240905 | [
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MOPAC_2798/PM7_reference | Li(I)2Br2N4 (SAJVEE01) | 2,798 | 0 | 1 | CN(CC[N](C)(C)[Li])C.CN(CC[N](C)(C)[Li])C.[Br].[Br] | 3.1.0 | Br.Br.[Li][N+](C)(C)CCN(C)C.[Li][N+](C)(C)CCN(C)C | 2024.03.5 | [Li][N](C)(C)CCN(C)C.[Li][N](C)(C)CCN(C)C.[Br].[Br] | 20240905 | [
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MOPAC_2799/PM7_reference | Li(I)2Br2O4 (DECXEO01) | 2,799 | 0 | 1 | CC(=O)C.CC(=O)C.[Li]O[C](C)C.[Li]O[C](C)C.[Br].[Br] | 3.1.0 | Br.Br.CC(C)=O.CC(C)=O.[Li]O[C-](C)C.[Li]O[C-](C)C | 2024.03.5 | [Li]O[C](C)C.[Li]O[C](C)C.CC(=O)C.CC(=O)C.[Br].[Br] | 20240905 | [
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MOPAC_2800/PM7_reference | Li(I)4(Et)4 (ETHYLI) | 2,800 | 0 | 1 | [Li]CC.[Li]CC.[Li]CC.[Li]CC | 3.1.0 | [Li]CC.[Li]CC.[Li]CC.[Li]CC | 2024.03.5 | [Li]CC.[Li]CC.[Li]CC.[Li]CC | 20240905 | [
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] | -134.7248 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -39.62248 | kJ/mol |
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