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MOPAC_1606/PM7_reference | Butyl 1,1-dimethylpropyl ether | 1,606 | 0 | 1 | CCCCOC(CC)(C)C | 3.1.0 | CCCCOC(C)(C)CC | 2024.03.5 | CCCCOC(C)(C)CC | 20240905 | [
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MOPAC_1608/PM7_reference | Butyl cyanide | 1,608 | 0 | 1 | CCCCC#N | 3.1.0 | CCCCC#N | 2024.03.5 | CCCCC#N | 20240905 | [
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MOPAC_1609/PM7_reference | Butyl cyclohexane | 1,609 | 0 | 1 | CCCCC1CCCCC1 | 3.1.0 | CCCCC1CCCCC1 | 2024.03.5 | CCCCC1CCCCC1 | 20240905 | [
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MOPAC_1610/PM7_reference | Butyl ethyl sulfide | 1,610 | 0 | 1 | CCCCSCC | 3.1.0 | CCCCSCC | 2024.03.5 | CCCCSCC | 20240905 | [
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MOPAC_1611/PM7_reference | Butylmethyldiazene | 1,611 | 0 | 1 | CCCCN=NC | 3.1.0 | CCCCN=NC | 2024.03.5 | CCCCN=NC | 20240905 | [
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MOPAC_1612/PM7_reference | C2B4H6 | 1,612 | 0 | 1 | [BH]12[BH]3C2C2[BH]1[BH]32 | 3.1.0 | null | 2024.03.5 | [BH]12[BH]3[BH]4[BH]1C4C23 | 20240905 | [
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MOPAC_1613/PM7_reference | C2H3S | 1,613 | 0 | 2 | [CH2]C=S | 3.1.0 | [CH2-]C=S | 2024.03.5 | [CH2]C=S | 20240905 | [
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MOPAC_1614/PM7_reference | C4B2H6 | 1,614 | 0 | 1 | B1C2BC3C1C23 | 3.1.0 | B1C2BC3C1C23 | 2024.03.5 | B1C2BC3C1C23 | 20240905 | [
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12,
1
] | 296.2272 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | 2.26 | PB1974 | D | 340.51484 | kJ/mol |
MOPAC_1615/PM7_reference | C5H5Bi (Bismin) | 1,615 | 0 | 1 | C1=CC=C[Bi]=C1 | 3.1.0 | C1=CC=[Bi]C=C1 | 2024.03.5 | C1=CC=[Bi]C=C1 | 20240905 | [
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] | C5H5Bi (Bismin)
I=7.9 IR=LLNBS82 | [
1,
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5,
6,
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83,
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1,
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1
] | null | null | null | null | 7.9 | null | LLNBS82 | eV | null | null | null | null | null | null | null | 417.20756 | kJ/mol |
MOPAC_1616/PM7_reference | C6H5 radical | 1,616 | 0 | 2 | C1=[C]C=CC=C1 | 3.1.0 | [c-]1ccccc1 | 2024.03.5 | C1=CC=[C]C=C1 | 20240905 | [
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H=74.29 HR=REF | [
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2,
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6,
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11
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11,
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] | 310.82936 | null | REF | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 305.942448 | kJ/mol |
MOPAC_1617/PM7_reference | C6H5-CH2-Se-Se-CH2-C6H5 | 1,617 | 0 | 1 | [Se](Cc1ccccc1)[Se]Cc1ccccc1 | 3.1.0 | c1ccc(C[Se][Se]Cc2ccccc2)cc1 | 2024.03.5 | C(C1=CC=CC=C1)[Se][Se]CC2=CC=CC=C2 | 20240905 | [
"PM7"
] | C6H5-CH2-Se-Se-CH2-C6H5
H=52.2 HR=PW91D | [
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] | 218.4048 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 155.72848 | kJ/mol |
MOPAC_1618/PM7_reference | C6H5SCl | 1,618 | 0 | 1 | ClSc1ccccc1 | 3.1.0 | ClSc1ccccc1 | 2024.03.5 | C1=CC=C(C=C1)SCl | 20240905 | [
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] | C6H5SCl
HR=WHSMC03 H=25.3 | [
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5,
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8,
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10,
11,
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12,
1
] | 105.8552 | null | WHSMC03 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 89.487392 | kJ/mol |
MOPAC_1619/PM7_reference | Ca(OH)2.(H2O)4 | 1,619 | 0 | 1 | O[Ca]O.O.O.O.O | 3.1.0 | O.O.O.O.O[Ca]O | 2024.03.5 | O.O.O.O.O[Ca]O | 20240905 | [
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] | Ca(OH)2.(H2O)4
H=-403.6 HR=PW91D | [
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] | -1,688.6624 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,785.350456 | kJ/mol |
MOPAC_1620/PM7_reference | Ca(++)(H2O)5.Br | 1,620 | 1 | 1 | [Br].O.O.O.O.O.[Ca+] | 3.1.0 | Br.O.O.O.O.O.[CaH2] | 2024.03.5 | O.O.O.O.O.[Ca].[Br] | 20240905 | [
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H=-253.4 HR=PW91D | [
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16,
1
] | -1,060.2256 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,110.207664 | kJ/mol |
MOPAC_1621/PM7_reference | Ca(++)(H2O)5.Cl | 1,621 | 1 | 1 | [Cl].O.O.O.O.O.[Ca+] | 3.1.0 | O.O.O.O.O.[CaH2].[Cl-] | 2024.03.5 | O.O.O.O.O.[Cl].[Ca] | 20240905 | [
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H=-264.6 HR=PW91D | [
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MOPAC_1622/PM7_reference | Ca(++)(H2O)5.F | 1,622 | 1 | 1 | F[Ca+].O.O.O.O.O | 3.1.0 | F[CaH].O.O.O.O.O | 2024.03.5 | O.O.O.O.O.F[Ca] | 20240905 | [
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MOPAC_1624/PM7_reference | Ca(++)(H2O)5.OH | 1,624 | 1 | 1 | O[Ca+].O.O.O.O.O | 3.1.0 | O.O.O.O.O.O[CaH] | 2024.03.5 | O.O.O.O.O.O[Ca] | 20240905 | [
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MOPAC_1627/PM7_reference | Ca(II)(Cp)2O2 (TEYYIF) | 1,627 | 0 | 1 | COCCC1=CC=C[CH]1.COCCC1=C[CH]C=C1.[Ca] | 3.1.0 | COCCc1cc[cH-]c1.COCCc1ccc[cH-]1.[CaH2] | 2024.03.5 | COCCC1=C[CH]C=C1.COCCC1=CC=C[CH]1.[Ca] | 20240905 | [
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MOPAC_1628/PM7_reference | Calcium trisethylenediamine | 1,628 | 2 | 1 | C1C[NH2][Ca+2][NH2]1.NCCN.NCCN | 3.1.0 | C1C[NH2+][Ca][NH2+]1.NCCN.NCCN | 2024.03.5 | C(CN)N.C(CN)N.C1C[NH2][Ca][NH2]1 | 20240905 | [
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MOPAC_1630/PM7_reference | Ca(II)2O12Cl2(2+) (NADQEP) | 1,630 | 2 | 1 | OCC(O[Ca])(CO)Cl.OCC(O[Ca+2])(CO)Cl.OCC(=O)CO.OCC(=O)CO.O.O | 3.1.0 | O.O.O=C(CO)CO.O=C(CO)CO.OCC(Cl)(CO)O[CaH].OCC(Cl)(CO)O[CaH] | 2024.03.5 | C(C(=O)CO)O.C(C(=O)CO)O.C(C(CO)(O[Ca])Cl)O.C(C(CO)(O[Ca])Cl)O.O.O | 20240905 | [
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MOPAC_1633/PM7_reference | Ca(II)N4I2 (TAQQEH) | 1,633 | 0 | 1 | c1ccc(nc1)[C]1C=CC=CN1[Ca]N1[CH]C=CC=C1c1ccccn1.[I].[I] | 3.1.0 | C1=C[CH-]N([Ca]N2C=CC=C[C-]2c2ccccn2)C(c2ccccn2)=C1.I.I | 2024.03.5 | C1=CC=NC(=C1)[C]2C=CC=CN2[Ca]N3[CH]C=CC=C3C4=CC=CC=N4.[I].[I] | 20240905 | [
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MOPAC_1634/PM7_reference | Ca(II)N5I2 (TANQOO) | 1,634 | 0 | 1 | C[C][N][Ca][N][C]C.CC#N.CC#N.CC#N.[I].[I] | 3.1.0 | CC#N.CC#N.CC#N.C[C-2][N-][Ca][N-][C-2]C.I.I | 2024.03.5 | CC#N.CC#N.CC#N.C[C][N][Ca][N][C]C.[I].[I] | 20240905 | [
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0.9358000159263611,
1.281000018119812,
-4.268499851226807,
1.8345999717712402,
1.3724000453948975,
-4.390100002288818,
0.12409999966621399,
1.419800043106079,
3.8155999183654785,
-1.3732000589370728,
-0.450300008058548
] | [
1,
2,
1,
1,
15,
1,
2,
6,
1,
3,
13,
1,
3,
14,
1,
4,
7,
2,
5,
10,
1,
5,
9,
1,
5,
7,
1,
6,
7,
1,
6,
29,
2,
8,
11,
1,
8,
12,
1,
15,
19,
1,
16,
20,
2,
17,
22,
1,
17,
21,
1,
18,
24,
1,
18,
23,
1,
19,
25,
2,
19,
20,
1,
20,
26,
1,
26,
27,
1,
26,
28,
1
] | -2,558.0976 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -2,698.893384 | kJ/mol |
MOPAC_1641/PM7_reference | Cadmium 1P(u) 5s(1)5p(1) | 1,641 | 0 | 1 | [Cd] | 3.1.0 | [Cd] | 2024.03.5 | [Cd] | 20240905 | [
"OPEN(2,4)",
"MECI",
"MECI",
"PM7"
] | Cadmium 1P(u) 5s(1)5p(1)
HR=NIST H=124.9 ROOT=1,1,P(U) | [
1
] | [
48
] | [
"Cd"
] | [
0,
0,
0
] | [] | 522.5816 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 87.207112 | kJ/mol |
MOPAC_1642/PM7_reference | Cadmium 3P(u) 5s(1)5p(1) | 1,642 | 0 | 1 | [Cd] | 3.1.0 | [Cd] | 2024.03.5 | [Cd] | 20240905 | [
"OPEN(2,4)",
"MECI",
"MECI",
"PM7"
] | Cadmium 3P(u) 5s(1)5p(1)
HR=NIST H=89.3 ROOT=1,3,P(U) | [
1
] | [
48
] | [
"Cd"
] | [
0,
0,
0
] | [] | 373.6312 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 87.207112 | kJ/mol |
MOPAC_1643/PM7_reference | Cadmium dibromide | 1,643 | 0 | 1 | Br[Cd]Br | 3.1.0 | Br[Cd]Br | 2024.03.5 | Br[Cd]Br | 20240905 | [
"SYMMETRY",
"PM7"
] | Cadmium dibromide
I=10.58 IR=LLNBS82 | [
1,
2,
3
] | [
35,
48,
35
] | [
"Br",
"Cd",
"Br"
] | [
0,
0,
0,
2.4453001022338867,
0,
0,
4.890600204467773,
0,
0.00009999999747378752
] | [
1,
2,
1,
2,
3,
1
] | null | null | null | null | 10.58 | null | LLNBS82 | eV | null | null | null | null | null | null | null | -33.831824 | kJ/mol |
MOPAC_1644/PM7_reference | Cadmium dichloride | 1,644 | 0 | 1 | Cl[Cd]Cl | 3.1.0 | Cl[Cd]Cl | 2024.03.5 | Cl[Cd]Cl | 20240905 | [
"SYMMETRY",
"PM7"
] | Cadmium dichloride
I=11.3 IR=LLNBS82 | [
1,
2,
3
] | [
17,
48,
17
] | [
"Cl",
"Cd",
"Cl"
] | [
0,
0,
0,
2.152400016784668,
0,
0,
4.304699897766113,
0,
0.0007999999797903001
] | [
1,
2,
1,
2,
3,
1
] | null | null | null | null | 11.3 | null | LLNBS82 | eV | null | null | null | null | null | null | null | -140.473616 | kJ/mol |
MOPAC_1645/PM7_reference | Cadmium difluoride | 1,645 | 0 | 1 | F[Cd]F | 3.1.0 | F[Cd]F | 2024.03.5 | F[Cd]F | 20240905 | [
"SYMMETRY",
"PM7"
] | Cadmium difluoride
I=13.18 IR=LLNBS82 | [
1,
2,
3
] | [
9,
48,
9
] | [
"F",
"Cd",
"F"
] | [
0,
0,
0,
1.8969999551773071,
0,
0,
3.7939999103546143,
0,
0.00009999999747378752
] | [
1,
2,
1,
2,
3,
1
] | null | null | null | null | 13.18 | null | LLNBS82 | eV | null | null | null | null | null | null | null | -270.424472 | kJ/mol |
MOPAC_1646/PM7_reference | Cadmium, atom | 1,646 | 0 | 1 | [Cd] | 3.1.0 | [Cd] | 2024.03.5 | [Cd] | 20240905 | [
"OPEN(2,4)",
"MECI",
"PM7"
] | Cadmium, atom
H=26.72 HR=CRC | [
1
] | [
48
] | [
"Cd"
] | [
0,
0,
0
] | [] | 111.79648 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 87.207112 | kJ/mol |
MOPAC_1647/PM7_reference | Cadmium, cation | 1,647 | 1 | 2 | [Cd+] | 3.1.0 | [Cd] | 2024.03.5 | [Cd] | 20240905 | [
"CHARGE=1",
"OPEN(1,4)",
"PM7"
] | Cadmium, cation
H=234.1 HR=MOORE | [
1
] | [
48
] | [
"Cd"
] | [
0,
0,
0
] | [] | 979.4744 | null | MOORE | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,001.695624 | kJ/mol |
MOPAC_1648/PM7_reference | Calcium dibromide | 1,648 | 0 | 1 | Br[Ca]Br | 3.1.0 | Br[Ca]Br | 2024.03.5 | [Ca](Br)Br | 20240905 | [
"SYMMETRY",
"PM7"
] | Calcium dibromide
H=-92.0 HR=NIST | [
1,
2,
3
] | [
35,
20,
35
] | [
"Br",
"Ca",
"Br"
] | [
0,
0,
0,
2.6296000480651855,
0,
0,
5.259200096130371,
0,
0.00139999995008111
] | [
1,
2,
1,
2,
3,
1
] | -384.928 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -283.641728 | kJ/mol |
MOPAC_1649/PM7_reference | Calcium dichloride | 1,649 | 0 | 1 | Cl[Ca]Cl | 3.1.0 | Cl[Ca]Cl | 2024.03.5 | Cl[Ca]Cl | 20240905 | [
"SYMMETRY",
"PM7"
] | Calcium dichloride
H=-112.7 HR=WEPS1982 | [
1,
2,
3
] | [
17,
20,
17
] | [
"Cl",
"Ca",
"Cl"
] | [
0,
0,
0,
2.4102001190185547,
0,
0,
4.820400238037109,
0,
0
] | [
1,
2,
1,
2,
3,
1
] | -471.5368 | null | WEPS1982 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -357.209 | kJ/mol |
MOPAC_1650/PM7_reference | Calcium difluoride | 1,650 | 0 | 1 | F[Ca]F | 3.1.0 | F[Ca]F | 2024.03.5 | F[Ca]F | 20240905 | [
"SYMMETRY",
"PM7"
] | Calcium difluoride
H=-186.8 HR=WEPS1982 | [
1,
2,
3
] | [
9,
20,
9
] | [
"F",
"Ca",
"F"
] | [
0,
0,
0,
1.8661999702453613,
0,
0,
3.7323999404907227,
0,
0.0003000000142492354
] | [
1,
2,
1,
2,
3,
1
] | -781.5712 | null | WEPS1982 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -705.732016 | kJ/mol |
MOPAC_1651/PM7_reference | Calcium diiodide | 1,651 | 0 | 1 | I[Ca]I | 3.1.0 | I[Ca]I | 2024.03.5 | [Ca](I)I | 20240905 | [
"PM7"
] | Calcium diiodide
H=-61.7 HR=NIST I=10.1 IR=LLNBS82 | [
1,
2,
3
] | [
20,
53,
53
] | [
"Ca",
"I",
"I"
] | [
0,
0,
0,
2.7337000370025635,
0,
0,
-2.7337000370025635,
0,
-0.0003000000142492354
] | [
1,
3,
1,
1,
2,
1
] | -258.1528 | null | NIST | kJ/mol | 10.1 | null | LLNBS82 | eV | null | null | null | null | null | null | null | -242.79752 | kJ/mol |
MOPAC_1652/PM7_reference | Calcium hydride | 1,652 | 0 | 2 | [CaH] | 3.1.0 | [CaH2] | 2024.03.5 | [CaH] | 20240905 | [
"GEO-OK",
"PM7"
] | Calcium hydride
H=54.7 HR=WEPS1982 | [
1,
2
] | [
20,
1
] | [
"Ca",
"H"
] | [
0,
0,
0,
1.9234000444412231,
0,
0
] | [
1,
2,
1
] | 228.8648 | null | WEPS1982 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 300.87144 | kJ/mol |
MOPAC_1653/PM7_reference | Calcium hydrogen trisoxalate | 1,653 | -1 | 1 | O=C(C(=O)O)O[Ca-]OC(=O)C(=O)O.[O]C(=O)C(=O)O | 3.1.0 | O=C(O)C(=O)O[Ca]OC(=O)C(=O)O.O=C([O-])C(=O)O | 2024.03.5 | C(=O)(C(=O)[O])O.C(=O)(C(=O)O[Ca]OC(=O)C(=O)O)O | 20240905 | [
"CHARGE=-1",
"PM7"
] | Calcium hydrogen trisoxalate
H=-697.2 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] | [
20,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1
] | [
"Ca",
"O",
"O",
"O",
"O",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"H",
"H",
"H"
] | [
0,
0,
0,
2.0696001052856445,
0,
0,
0.41940000653266907,
0,
-2.15910005569458,
-2.033799886703491,
0.37779998779296875,
-0.8016999959945679,
-0.8550000190734863,
0.26899999380111694,
1.8641999959945679,
-0.5174000263214111,
-1.931399941444397,
-0.621399998664856,
-0.19539999961853027,
2.1749000549316406,
0.06589999794960022,
2.6644999980926514,
0.018200000748038292,
-1.100100040435791,
1.617900013923645,
-0.19760000705718994,
-2.2792000770568848,
-1.5867999792099,
-2.0201001167297363,
-1.2509000301361084,
-2.398900032043457,
-0.6654999852180481,
-1.3021999597549438,
-1.1973999738693237,
1.4214999675750732,
2.2088000774383545,
-0.8971999883651733,
2.444700002670288,
1.0276999473571777,
-1.6629999876022339,
1.8463000059127808,
3.2369000911712646,
-1.445099949836731,
3.6565001010894775,
1.146299958229065,
3.8250999450683594,
0.18240000307559967,
-1.3841999769210815,
2.120800018310547,
-0.6205000281333923,
-3.4412999153137207,
-2.125,
-2.9547998905181885,
-1.819599986076355,
-3.5843000411987305,
-0.7128000259399414,
-1.9438999891281128,
-1.256700038909912,
4.255899906158447,
0.38019999861717224,
1.4325000047683716,
-0.786300003528595,
-4.13539981842041,
-3.7583000659942627,
-1.6332999467849731,
-2.295599937438965
] | [
1,
2,
1,
1,
5,
1,
2,
8,
1,
3,
9,
2,
4,
11,
2,
5,
12,
1,
6,
10,
1,
7,
13,
2,
8,
9,
1,
8,
16,
2,
9,
17,
1,
10,
18,
2,
10,
11,
1,
11,
19,
1,
12,
13,
1,
12,
14,
2,
13,
15,
1,
15,
20,
1,
17,
21,
1,
19,
22,
1
] | -2,917.0848 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -3,042.75124 | kJ/mol |
MOPAC_1654/PM7_reference | Calcium hydroxide bromide | 1,654 | 0 | 1 | O[Ca]Br | 3.1.0 | O[Ca]Br | 2024.03.5 | O[Ca]Br | 20240905 | [
"PM7"
] | Calcium hydroxide bromide
H=-111.0 HR=K1979 | [
1,
2,
3,
4
] | [
20,
8,
1,
35
] | [
"Ca",
"O",
"H",
"Br"
] | [
0,
0,
0,
1.8588999509811401,
0,
0,
2.7471001148223877,
0,
0,
-2.612499952316284,
-0.005400000140070915,
0.0006000000284984708
] | [
1,
2,
1,
1,
4,
1,
2,
3,
1
] | -464.424 | null | K1979 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -464.290112 | kJ/mol |
MOPAC_1655/PM7_reference | Calcium hydroxide fluoride | 1,655 | 0 | 1 | O[Ca]Cl | 3.1.0 | O[Ca]Cl | 2024.03.5 | O[Ca]Cl | 20240905 | [
"PM7"
] | Calcium hydroxide fluoride
H=-129.0 HR=K1979 | [
1,
2,
3,
4
] | [
20,
8,
1,
17
] | [
"Ca",
"O",
"H",
"Cl"
] | [
0,
0,
0,
1.8600000143051147,
0,
0,
2.7479000091552734,
0,
0,
-2.4089999198913574,
0,
0
] | [
1,
2,
1,
1,
4,
1,
2,
3,
1
] | -539.736 | null | K1979 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -494.732896 | kJ/mol |
MOPAC_1656/PM7_reference | Calcium hydroxide | 1,656 | 0 | 1 | O[Ca]O | 3.1.0 | O[Ca]O | 2024.03.5 | O[Ca]O | 20240905 | [
"PM7"
] | Calcium hydroxide
H=-146.0 HR=NIST | [
1,
2,
3,
4,
5
] | [
20,
8,
8,
1,
1
] | [
"Ca",
"O",
"O",
"H",
"H"
] | [
0,
0,
0,
1.873900055885315,
0,
0,
-1.873900055885315,
0,
0,
2.7553999423980713,
-0.0017999999690800905,
0,
-2.7553999423980713,
-0.002899999963119626,
0.00009999999747378752
] | [
1,
3,
1,
1,
2,
1,
2,
4,
1,
3,
5,
1
] | -610.864 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -612.357688 | kJ/mol |
MOPAC_1657/PM7_reference | Calcium monobromide | 1,657 | 0 | 2 | [Ca]Br | 3.1.0 | [CaH]Br | 2024.03.5 | [Ca]Br | 20240905 | [
"GEO-OK",
"PM7"
] | Calcium monobromide
D=4.36 DR=EKLT1985 | [
1,
2
] | [
20,
35
] | [
"Ca",
"Br"
] | [
0,
0,
0,
2.672300100326538,
0,
0
] | [
1,
2,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 4.36 | EKLT1985 | D | -40.476016 | kJ/mol |
MOPAC_1658/PM7_reference | Calcium monochloride | 1,658 | 0 | 2 | Cl[Ca] | 3.1.0 | Cl[CaH] | 2024.03.5 | Cl[Ca] | 20240905 | [
"GEO-OK",
"PM7"
] | Calcium monochloride
D=4.27 DR=EKLT1985 H=-23.4 HR=WEPS1982 | [
1,
2
] | [
20,
17
] | [
"Ca",
"Cl"
] | [
0,
0,
0,
2.4581000804901123,
0,
0
] | [
1,
2,
1
] | -97.9056 | null | WEPS1982 | kJ/mol | null | null | null | null | null | null | null | null | 4.27 | EKLT1985 | D | -83.558664 | kJ/mol |
MOPAC_1659/PM7_reference | Calcium monofluoride | 1,659 | 0 | 2 | F[Ca] | 3.1.0 | F[CaH] | 2024.03.5 | F[Ca] | 20240905 | [
"GEO-OK",
"SHIFT=80",
"PULAY",
"PM7"
] | Calcium monofluoride
D=3.07 DR=EKLT1985 H=-65 HR=WEPS1982 DWT=0.5 | [
1,
2
] | [
20,
9
] | [
"Ca",
"F"
] | [
0,
0,
0,
1.863800048828125,
0,
0
] | [
1,
2,
1
] | -271.96 | null | WEPS1982 | kJ/mol | null | null | null | null | null | null | null | null | 3.07 | EKLT1985 | D | -266.976856 | kJ/mol |
MOPAC_1660/PM7_reference | Calcium monohydroxide | 1,660 | 0 | 2 | O[Ca] | 3.1.0 | O[CaH] | 2024.03.5 | O[Ca] | 20240905 | [
"PM7"
] | Calcium monohydroxide
H=-46.3 HR=NIST | [
1,
2,
3
] | [
20,
8,
1
] | [
"Ca",
"O",
"H"
] | [
0,
0,
0,
1.8703999519348145,
0,
0,
2.7548999786376953,
0,
0.001500000013038516
] | [
1,
2,
1,
2,
3,
1
] | -193.7192 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -208.036848 | kJ/mol |
MOPAC_1661/PM7_reference | Calcium monoiodide | 1,661 | 0 | 2 | [Ca]I | 3.1.0 | [CaH]I | 2024.03.5 | [Ca]I | 20240905 | [
"GEO-OK",
"PM7"
] | Calcium monoiodide
D=4.5968 DR=EKLT1985 | [
1,
2
] | [
20,
53
] | [
"Ca",
"I"
] | [
0,
0,
0,
2.7279999256134033,
0,
0
] | [
1,
2,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 4.5968 | EKLT1985 | D | -19.74848 | kJ/mol |
MOPAC_1662/PM7_reference | Calcium oxide | 1,662 | 0 | 1 | O=[Ca] | 3.1.0 | O=[Ca] | 2024.03.5 | O=[Ca] | 20240905 | [
"PM7"
] | Calcium oxide
H=10.5 HR=K1979 | [
1,
2
] | [
20,
8
] | [
"Ca",
"O"
] | [
0,
0,
0,
1.7826000452041626,
0,
0
] | [
1,
2,
2
] | 43.932 | null | K1979 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 132.164192 | kJ/mol |
MOPAC_1663/PM7_reference | Calcium sulfide | 1,663 | 0 | 1 | S=[Ca] | 3.1.0 | S=[Ca] | 2024.03.5 | S=[Ca] | 20240905 | [
"GEO-OK",
"FIELD=(0.1,0.1,0.1)",
"PM7"
] | Calcium sulfide
H=29.5 HR=NIST | [
1,
2
] | [
20,
16
] | [
"Ca",
"S"
] | [
0,
0,
0,
2.1142001152038574,
0,
0
] | [
1,
2,
2
] | 123.428 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 2.853488 | kJ/mol |
MOPAC_1664/PM7_reference | Ca(++)(Edta) | 1,664 | -2 | 1 | [O]C(=O)CN1CCN(CC(=O)[O])CC(=O)O[Ca-2]OC(=O)C1 | 3.1.0 | O=C([O-])CN1CCN(CC(=O)[O-])CC(=O)O[Ca]OC(=O)C1 | 2024.03.5 | C1CN(CC(=O)[O])CC(=O)O[Ca]OC(=O)CN1CC(=O)[O] | 20240905 | [
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MOPAC_1665/PM7_reference | Calcium, atom | 1,665 | 0 | 1 | [Ca] | 3.1.0 | [CaH2] | 2024.03.5 | [Ca] | 20240905 | [
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MOPAC_1666/PM7_reference | Calcium, cation | 1,666 | 1 | 2 | [Ca+] | 3.1.0 | [CaH2] | 2024.03.5 | [Ca] | 20240905 | [
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MOPAC_1667/PM7_reference | Calcium, dication | 1,667 | 2 | 1 | [Ca+2] | 3.1.0 | [CaH2] | 2024.03.5 | [Ca] | 20240905 | [
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MOPAC_1668/PM7_reference | Camphene | 1,668 | 0 | 1 | C=C1C2CCC(C1(C)C)C2 | 3.1.0 | C=C1C2CCC(C2)C1(C)C | 2024.03.5 | CC1(C)C2CCC(C2)C1=C | 20240905 | [
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MOPAC_1669/PM7_reference | Camphor | 1,669 | 0 | 1 | O=C1CC2C(C1(C)CC2)(C)C | 3.1.0 | CC12CCC(CC1=O)C2(C)C | 2024.03.5 | CC1(C)C2CCC1(C)C(=O)C2 | 20240905 | [
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MOPAC_1670/PM7_reference | Caprolactam | 1,670 | 0 | 1 | O=C1CCCCCN1 | 3.1.0 | O=C1CCCCCN1 | 2024.03.5 | C1CCC(=O)NCC1 | 20240905 | [
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MOPAC_1671/PM7_reference | Carbazole | 1,671 | 0 | 1 | c1ccc2c(c1)[nH]c1c2cccc1 | 3.1.0 | c1ccc2c(c1)[nH]c1ccccc12 | 2024.03.5 | C1=CC2=C(C=C1)NC3=C2C=CC=C3 | 20240905 | [
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0,
1.3913999795913696,
0,
0,
2.1180999279022217,
0,
1.2000000476837158,
1.4835000038146973,
0.0003000000142492354,
2.4363999366760254,
0.08869999647140503,
0.0005000000237487257,
2.436800003051758,
-0.6662999987602234,
0.00009999999747378752,
1.218400001525879,
-0.795199990272522,
0.002400000113993883,
3.524399995803833,
-2.1048998832702637,
0.00039999998989515007,
3.0255000591278076,
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1.592900037765503,
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-0.003000000026077032,
0.8719000220298767,
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-0.005100000184029341,
1.569100022315979,
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2.97160005569458,
-3.3124001026153564,
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3.7237000465393066,
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-0.9320999979972839,
1.9292000532150269,
-0.00009999999747378752,
-0.9449999928474426,
3.2070999145507812,
-0.00009999999747378752,
1.1584999561309814,
2.0485000610351562,
0.0006000000284984708,
3.3610999584198,
-3.230299949645996,
-0.003599999938160181,
-0.21559999883174896,
-5.391600131988525,
-0.007199999876320362,
1.0206999778747559,
-5.444399833679199,
-0.006300000008195639,
3.4809000492095947,
-3.3385000228881836,
0.00019999999494757503,
4.8069000244140625,
-0.5379999876022339,
-0.0052999998442828655,
4.482399940490723
] | [
1,
14,
1,
1,
2,
2,
1,
6,
1,
2,
15,
1,
2,
3,
1,
3,
16,
1,
3,
4,
2,
4,
5,
1,
4,
17,
1,
5,
6,
2,
5,
7,
1,
6,
9,
1,
7,
8,
1,
7,
22,
1,
8,
9,
2,
8,
13,
1,
9,
10,
1,
10,
18,
1,
10,
11,
2,
11,
19,
1,
11,
12,
1,
12,
20,
1,
12,
13,
2,
13,
21,
1
] | 209.6184 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 234.584328 | kJ/mol |
MOPAC_1672/PM7_reference | Carbon dioxide | 1,672 | 0 | 1 | O=C=O | 3.1.0 | O=C=O | 2024.03.5 | C(=O)=O | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbon dioxide
HR=JANAF86 I=13.78 H=-94.05 IR=TBBB1970 | [
1,
2,
3
] | [
8,
6,
8
] | [
"O",
"C",
"O"
] | [
0,
0,
0,
1.1680999994277954,
0,
0,
2.3361001014709473,
0,
0
] | [
1,
2,
2,
2,
3,
2
] | -393.5052 | null | JANAF86 | kJ/mol | 13.78 | null | TBBB1970 | eV | null | null | null | null | null | null | null | -353.61076 | kJ/mol |
MOPAC_1673/PM7_reference | Carbon diselenide | 1,673 | 0 | 1 | [Se][C][Se] | 3.1.0 | [SeH][C-2][SeH] | 2024.03.5 | [C]([Se])[Se] | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbon diselenide
H=51.0 HR=PW91D I=9.25 IR=LLNBS82 | [
1,
2,
3
] | [
34,
6,
34
] | [
"Se",
"C",
"Se"
] | [
0,
0,
0,
1.6328999996185303,
0,
0,
3.2657999992370605,
0,
0
] | [
1,
2,
1,
2,
3,
1
] | 213.384 | null | PW91D | kJ/mol | 9.25 | null | LLNBS82 | eV | null | null | null | null | null | null | null | 239.257856 | kJ/mol |
MOPAC_1674/PM7_reference | Carbon disulfide | 1,674 | 0 | 1 | [S]C#[S] | 3.1.0 | [S+]#C[S-] | 2024.03.5 | C(#[S])[S] | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbon disulfide
I=10.08 H=28.0 HR=JANAF86 IR=RDSH1977 | [
1,
2,
3
] | [
16,
6,
16
] | [
"S",
"C",
"S"
] | [
0,
0,
0,
1.5226999521255493,
0,
0,
3.0455000400543213,
0,
0
] | [
1,
2,
3,
2,
3,
1
] | 117.152 | null | JANAF86 | kJ/mol | 10.08 | null | RDSH1977 | eV | null | null | null | null | null | null | null | 165.45628 | kJ/mol |
MOPAC_1675/PM7_reference | Carbon monophosphide | 1,675 | 0 | 2 | [C]#P | 3.1.0 | [C-]#P | 2024.03.5 | [C]#P | 20240905 | [
"UHF",
"PM7"
] | Carbon monophosphide
H=107.5 HR=WHSMC03 | [
1,
2
] | [
15,
6
] | [
"P",
"C"
] | [
0,
0,
0,
1.443600058555603,
0,
0
] | [
1,
2,
3
] | 449.78 | null | WHSMC03 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 498.619832 | kJ/mol |
MOPAC_1676/PM7_reference | Carbon monoxide | 1,676 | 0 | 1 | [C]=O | 3.1.0 | [C-2]=O | 2024.03.5 | [C]=O | 20240905 | [
"PM7"
] | Carbon monoxide
DR=NLM1967 D=0.11 I=14.01 IR=LLNBS82 HR=JANAF86 H=-26.42 | [
1,
2
] | [
6,
8
] | [
"C",
"O"
] | [
1,
0,
0,
1,
1.1390999555587769,
0
] | [
1,
2,
2
] | -110.54128 | null | JANAF86 | kJ/mol | 14.01 | null | LLNBS82 | eV | null | null | null | null | 0.11 | NLM1967 | D | -76.600672 | kJ/mol |
MOPAC_1677/PM7_reference | Carbon oxysulfide | 1,677 | 0 | 1 | [O]C#[S] | 3.1.0 | [O-]C#[S+] | 2024.03.5 | C(#[S])[O] | 20240905 | [
"PM7"
] | Carbon oxysulfide
D=0.71 H=-33.85 HR=C&P1970 I=11.2 IR=LLNBS82 DR=MCC1963 | [
1,
2,
3
] | [
16,
6,
8
] | [
"S",
"C",
"O"
] | [
0,
0,
0,
1.5434000492095947,
0,
0,
2.7039999961853027,
0,
0
] | [
1,
2,
3,
2,
3,
1
] | -141.6284 | null | C&P1970 | kJ/mol | 11.2 | null | LLNBS82 | eV | null | null | null | null | 0.71 | MCC1963 | D | -103.031 | kJ/mol |
MOPAC_1678/PM7_reference | Carbon suboxide | 1,678 | 0 | 1 | [O][C]C#C[O] | 3.1.0 | [O-]C#C[C-2][O-] | 2024.03.5 | C(#C[O])[C][O] | 20240905 | [
"PM7"
] | Carbon suboxide
H=-22.4 HR=C&P1970 I=10.6 IR=LLNBS82 HWT=0.5 | [
1,
2,
3,
4,
5
] | [
8,
6,
6,
6,
8
] | [
"O",
"C",
"C",
"C",
"O"
] | [
0,
0,
0,
1.1586999893188477,
0,
0,
2.438199996948242,
0,
0,
3.7177999019622803,
0,
0,
4.876299858093262,
0,
0.02019999921321869
] | [
1,
2,
1,
2,
3,
3,
3,
4,
1,
4,
5,
1
] | -93.7216 | null | C&P1970 | kJ/mol | 10.6 | null | LLNBS82 | eV | null | null | null | null | null | null | null | -96.257104 | kJ/mol |
MOPAC_1679/PM7_reference | Carbon sulfide | 1,679 | 0 | 1 | [C]#[S] | 3.1.0 | [C-]#[S+] | 2024.03.5 | [C]#[S] | 20240905 | [
"PM7"
] | Carbon sulfide
H=67.0 HR=JANAF86 I=11.3 IR=LLNBS82 D=0.68 DR=MCC1974 | [
1,
2
] | [
6,
16
] | [
"C",
"S"
] | [
0,
0,
0,
1.5113999843597412,
0,
0
] | [
1,
2,
3
] | 280.328 | null | JANAF86 | kJ/mol | 11.3 | null | LLNBS82 | eV | null | null | null | null | 0.68 | MCC1974 | D | 345.34736 | kJ/mol |
MOPAC_1680/PM7_reference | Carbon tetrachloride | 1,680 | 0 | 1 | ClC(Cl)(Cl)Cl | 3.1.0 | ClC(Cl)(Cl)Cl | 2024.03.5 | C(Cl)(Cl)(Cl)Cl | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbon tetrachloride
H=-22.9 HR=JANAF86 | [
1,
2,
3,
4,
5
] | [
17,
6,
17,
17,
17
] | [
"Cl",
"C",
"Cl",
"Cl",
"Cl"
] | [
0,
0,
0,
1.753600001335144,
0,
0,
2.338099956512451,
0,
1.6533000469207764,
2.338099956512451,
1.4318000078201294,
-0.8266000151634216,
2.338099956512451,
-1.4318000078201294,
-0.8266000151634216
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -95.8136 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -89.843032 | kJ/mol |
MOPAC_1681/PM7_reference | Carbon tetrafluoride | 1,681 | 0 | 1 | FC(F)(F)F | 3.1.0 | FC(F)(F)F | 2024.03.5 | C(F)(F)(F)F | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbon tetrafluoride
I=16.23 IR=LLNBS82 HR=C&P1970 H=-223.3 S=62.52 CP=14.60 | [
1,
2,
3,
4,
5
] | [
9,
6,
9,
9,
9
] | [
"F",
"C",
"F",
"F",
"F"
] | [
0,
0,
0,
1.31850004196167,
0,
0,
1.7580000162124634,
0,
1.2431000471115112,
1.7580000162124634,
1.0765999555587769,
-0.6215999722480774,
1.7580000162124634,
-1.0765999555587769,
-0.6215999722480774
] | [
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -934.2872 | null | C&P1970 | kJ/mol | 16.23 | null | LLNBS82 | eV | 261.58368 | J/mol/K | 61.0864 | J/mol/K | null | null | null | -903.476224 | kJ/mol |
MOPAC_1682/PM7_reference | Carbon, atom | 1,682 | 0 | 1 | [C] | 3.1.0 | [C-4] | 2024.03.5 | [C] | 20240905 | [
"OPEN(2,3)",
"MECI",
"PM7"
] | Carbon, atom
H=170.89 HR=CRC | [
1
] | [
6
] | [
"C"
] | [
0,
0,
0
] | [] | 715.00376 | null | CRC | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 715.00376 | kJ/mol |
MOPAC_1683/PM7_reference | Carbon, cation | 1,683 | 1 | 2 | [C+] | 3.1.0 | [C-4] | 2024.03.5 | [C] | 20240905 | [
"CHARGE=1",
"OPEN(1,3)",
"RHF",
"PM7"
] | Carbon, cation
HR=NIST H=430.64 HWT=0.5 | [
1
] | [
6
] | [
"C"
] | [
0,
0,
0
] | [] | 1,801.79776 | null | NIST | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,508.14372 | kJ/mol |
MOPAC_1684/PM7_reference | Carbon, tetramer | 1,684 | 0 | 3 | [C]C#C[C] | 3.1.0 | [C-3]C#C[C-3] | 2024.03.5 | [C]C#C[C] | 20240905 | [
"UHF",
"TRIPLET",
"PM7"
] | Carbon, tetramer
H=232.0 HR=JANAF86 | [
1,
2,
3,
4
] | [
6,
6,
6,
6
] | [
"C",
"C",
"C",
"C"
] | [
0,
0,
0,
1.3071000576019287,
0,
0,
2.5866000652313232,
0,
0,
3.893699884414673,
0,
0
] | [
1,
2,
1,
2,
3,
3,
3,
4,
1
] | 970.688 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,038.414408 | kJ/mol |
MOPAC_1685/PM7_reference | Carbon, trimer | 1,685 | 0 | 1 | [C]C#[C] | 3.1.0 | [C-3]C#[C-] | 2024.03.5 | [C]#C[C] | 20240905 | [
"UHF",
"PM7"
] | Carbon, trimer
H=196 HR=JANAF86 I=11.1 IR=LLNBS82 | [
1,
2,
3
] | [
6,
6,
6
] | [
"C",
"C",
"C"
] | [
0,
0,
0,
1.2857999801635742,
0,
0,
2.5715999603271484,
0,
0
] | [
1,
2,
1,
2,
3,
3
] | 820.064 | null | JANAF86 | kJ/mol | 11.1 | null | LLNBS82 | eV | null | null | null | null | null | null | null | 736.953024 | kJ/mol |
MOPAC_1686/PM7_reference | Carbonyl bromide | 1,686 | 0 | 1 | BrC(=O)Br | 3.1.0 | O=C(Br)Br | 2024.03.5 | C(=O)(Br)Br | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbonyl bromide
H=-20.1 HR=C&P1970 | [
1,
2,
3,
4
] | [
8,
6,
35,
35
] | [
"O",
"C",
"Br",
"Br"
] | [
0,
0,
0,
1.1761000156402588,
0,
0,
2.1953001022338867,
0,
1.6246999502182007,
2.1953001022338867,
0,
-1.6246999502182007
] | [
1,
2,
2,
2,
4,
1,
2,
3,
1
] | -84.0984 | null | C&P1970 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -114.838248 | kJ/mol |
MOPAC_1687/PM7_reference | Carbonyl chloride (COCl) | 1,687 | 0 | 2 | Cl[C]=O | 3.1.0 | O=[C-]Cl | 2024.03.5 | [C](=O)Cl | 20240905 | [
"PM7"
] | Carbonyl chloride (COCl)
H=-15 HR=WHSMC03 | [
1,
2,
3
] | [
17,
6,
8
] | [
"Cl",
"C",
"O"
] | [
0,
0,
0,
1.708400011062622,
0,
0,
2.5899999141693115,
0,
0.7376999855041504
] | [
1,
2,
1,
2,
3,
2
] | -62.76 | null | WHSMC03 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -70.299568 | kJ/mol |
MOPAC_1688/PM7_reference | Carbonyl chloride | 1,688 | 0 | 1 | ClC(=O)Cl | 3.1.0 | O=C(Cl)Cl | 2024.03.5 | C(=O)(Cl)Cl | 20240905 | [
"SYMMETRY",
"PM7"
] | Carbonyl chloride
H=-52.6 HR=JANAF86 I=11.84 IR=LLNBS82 S=67.75 CP=13.79 | [
1,
2,
3,
4
] | [
8,
6,
17,
17
] | [
"O",
"C",
"Cl",
"Cl"
] | [
0,
0,
0,
1.1793999671936035,
0,
0,
2.1387999057769775,
0,
1.434999942779541,
2.1387999057769775,
0,
-1.434999942779541
] | [
1,
2,
2,
2,
4,
1,
2,
3,
1
] | -220.0784 | null | JANAF86 | kJ/mol | 11.84 | null | LLNBS82 | eV | 283.466 | J/mol/K | 57.69736 | J/mol/K | null | null | null | -200.250424 | kJ/mol |
MOPAC_1689/PM7_reference | Carbonyl fluoride chloride | 1,689 | 0 | 1 | FC(=O)Cl | 3.1.0 | O=C(F)Cl | 2024.03.5 | C(=O)(F)Cl | 20240905 | [
"PM7"
] | Carbonyl fluoride chloride
H=-102.0 HR=JANAF86 | [
1,
2,
3,
4
] | [
8,
6,
9,
17
] | [
"O",
"C",
"F",
"Cl"
] | [
0,
0,
0,
1.1818000078201294,
0,
0,
1.902899980545044,
0,
1.1014000177383423,
2.20740008354187,
0,
-1.3802000284194946
] | [
1,
2,
2,
2,
4,
1,
2,
3,
1
] | -426.768 | null | JANAF86 | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -391.166344 | kJ/mol |
MOPAC_1690/PM7_reference | Carbonyl fluoride | 1,690 | 0 | 1 | FC(=O)F | 3.1.0 | O=C(F)F | 2024.03.5 | C(=O)(F)F | 20240905 | [
"PM7"
] | Carbonyl fluoride
D=.95 H=-152.7 HR=C&P1970 DR=MCC1974 CP=11.19 | [
1,
2,
3,
4
] | [
8,
6,
9,
9
] | [
"O",
"C",
"F",
"F"
] | [
0.0038999998942017555,
0,
0,
1.1866999864578247,
0.01209999993443489,
0,
1.9541000127792358,
1.0746999979019165,
0,
1.975600004196167,
-1.034500002861023,
0
] | [
1,
2,
2,
2,
3,
1,
2,
4,
1
] | -638.8968 | null | C&P1970 | kJ/mol | null | null | null | null | null | null | 46.81896 | J/mol/K | 0.95 | MCC1974 | D | -580.923296 | kJ/mol |
MOPAC_1691/PM7_reference | Cd(CH3S)2 | 1,691 | 0 | 1 | CS[Cd]SC | 3.1.0 | CS[Cd]SC | 2024.03.5 | CS[Cd]SC | 20240905 | [
"SHIFT=80",
"PM7"
] | Cd(CH3S)2
H=-5.4 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11
] | [
48,
16,
16,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"Cd",
"S",
"S",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
0,
0,
0,
2.3394999504089355,
0,
0,
-2.337100028991699,
0,
-0.043800000101327896,
2.775700092315674,
1.3056999444961548,
1.2271000146865845,
-2.730799913406372,
0.6572999954223633,
-1.7228000164031982,
2.1747000217437744,
2.214099884033203,
1.1319999694824219,
2.694999933242798,
0.9272000193595886,
2.251300096511841,
3.8236000537872314,
1.5776000022888184,
1.0454000234603882,
-1.9157999753952026,
0.5745999813079834,
-2.4467999935150146,
-3.0253000259399414,
1.7099000215530396,
-1.6469999551773071,
-3.583199977874756,
0.08579999953508377,
-2.1106998920440674
] | [
1,
3,
1,
1,
2,
1,
2,
4,
1,
3,
5,
1,
4,
8,
1,
4,
6,
1,
4,
7,
1,
5,
9,
1,
5,
11,
1,
5,
10,
1
] | -22.5936 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 0.949768 | kJ/mol |
MOPAC_1692/PM7_reference | Cd(II)(CN)3(-) | 1,692 | -1 | 1 | N#C[Cd-](C#N)C#N | 3.1.0 | N#C[Cd](C#N)C#N | 2024.03.5 | C(#N)[Cd](C#N)C#N | 20240905 | [
"CHARGE=-1",
"PM7"
] | Cd(II)(CN)3(-)
H=67.4 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7
] | [
48,
6,
6,
6,
7,
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MOPAC_1693/PM7_reference | Cd(II)(CN)4(=) | 1,693 | -2 | 1 | N#C[Cd-2](C#N)(C#N)C#N | 3.1.0 | N#C[Cd](C#N)(C#N)C#N | 2024.03.5 | C(#N)[Cd](C#N)(C#N)C#N | 20240905 | [
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MOPAC_1694/PM7_reference | Cd(II)(EDTA)(=) | 1,694 | -2 | 1 | [O]C(=O)C[N]12CC[N]34[Cd-2]2(OC(=O)C1)(OC(=O)C4)OC(=O)C3 | 3.1.0 | O=C([O-])C[N+]12CC[N+]34CC(=O)O[Cd]13(OC(=O)C2)OC(=O)C4 | 2024.03.5 | C1C[N]23CC(=O)O[Cd]24([N]1(CC(=O)[O])CC(=O)O4)OC(=O)C3 | 20240905 | [
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MOPAC_1695/PM7_reference | Cd(II)(en)3 | 1,695 | 2 | 1 | C1C[NH2][Cd+2]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2 | 3.1.0 | C1C[NH2+][Cd]23([NH2+]1)([NH2+]CC[NH2+]2)[NH2+]CC[NH2+]3 | 2024.03.5 | C1C[NH2][Cd]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3 | 20240905 | [
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MOPAC_1696/PM7_reference | Cd(II)(H2O)6 | 1,696 | 2 | 1 | O.O.O.O.O.O.[Cd+2] | 3.1.0 | O.O.O.O.O.O.[Cd] | 2024.03.5 | O.O.O.O.O.O.[Cd] | 20240905 | [
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MOPAC_1697/PM7_reference | Cd(II)(NH3)6 | 1,697 | 2 | 1 | [NH3][Cd+2]([NH3])([NH3])([NH3])([NH3])[NH3] | 3.1.0 | [NH3+][Cd]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+] | 2024.03.5 | [NH3][Cd]([NH3])([NH3])([NH3])([NH3])[NH3] | 20240905 | [
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-0.9332000017166138,
-0.15680000185966492,
-0.007600000128149986,
2.2802000045776367,
0.017100000753998756,
0.9320999979972839,
2.6665000915527344,
0.09210000187158585,
-0.5426999926567078,
2.6507999897003174,
0.8009999990463257,
2.6745998859405518,
0.3294999897480011,
0.8830999732017517,
0.8727999925613403,
0.44999998807907104,
-2.6531999111175537,
-2.688699960708618,
0.37310001254081726,
0.815500020980835,
-0.8780999779701233,
0.35199999809265137,
2.675299882888794,
0.8478999733924866,
-2.6740000247955322,
0.3991999924182892,
-0.4189000129699707,
2.6679999828338623,
-0.8303999900817871
] | [
1,
3,
1,
1,
4,
1,
1,
2,
1,
1,
17,
1,
1,
6,
1,
1,
5,
1,
2,
15,
1,
2,
16,
1,
2,
20,
1,
3,
13,
1,
3,
14,
1,
3,
21,
1,
4,
11,
1,
4,
12,
1,
4,
22,
1,
5,
9,
1,
5,
10,
1,
5,
23,
1,
6,
7,
1,
6,
24,
1,
6,
8,
1,
17,
25,
1,
17,
18,
1,
17,
19,
1
] | 1,020.4776 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 1,153.796576 | kJ/mol |
MOPAC_1698/PM7_reference | Cd(II)(OH)2 | 1,698 | 0 | 1 | O[Cd]O | 3.1.0 | O[Cd]O | 2024.03.5 | O[Cd]O | 20240905 | [
"PM7"
] | Cd(II)(OH)2
H=-60.1 HR=PW91D | [
1,
2,
3,
4,
5
] | [
48,
8,
8,
1,
1
] | [
"Cd",
"O",
"O",
"H",
"H"
] | [
0,
0,
0,
1.913599967956543,
0,
0,
-1.913599967956543,
0,
-0.0006000000284984708,
2.796999931335449,
0,
-0.000699999975040555,
-2.796999931335449,
0,
-0.0024999999441206455
] | [
1,
3,
1,
1,
2,
1,
2,
4,
1,
3,
5,
1
] | -251.4584 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -153.766184 | kJ/mol |
MOPAC_1699/PM7_reference | Cd(II)Br.5(H2O) | 1,699 | 1 | 1 | Br[Cd+].O.O.O.O.O | 3.1.0 | Br[Cd].O.O.O.O.O | 2024.03.5 | O.O.O.O.O.Br[Cd] | 20240905 | [
"CHARGE=1",
"PM7"
] | Cd(II)Br.5(H2O)
H=-161.3 HR=PW91D | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] | [
48,
35,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"Cd",
"Br",
"O",
"O",
"O",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
0,
0,
0,
2.449700117111206,
0,
0,
-1.9068000316619873,
0,
-1.2369999885559082,
-1.080299973487854,
-1.9645999670028687,
0.506600022315979,
-0.13609999418258667,
0.35030001401901245,
2.3264000415802,
0.40689998865127563,
0.3763999938964844,
-2.41729998588562,
-1.0752999782562256,
2.009999990463257,
0.4717999994754791,
-1.3609000444412231,
1.9148999452590942,
1.4155999422073364,
-0.39489999413490295,
2.7167999744415283,
0.5235999822616577,
-0.5523999929428101,
-2.7679998874664307,
0.33239999413490295,
-1.8664000034332275,
-2.0473999977111816,
-0.07859999686479568,
0.9603999853134155,
1.146299958229065,
-2.6364998817443848,
0.8342000246047974,
-0.36010000109672546,
-2.887399911880493,
-1.5250999927520752,
0.1972000002861023,
-2.1389000415802,
-2.376800060272217,
0.8474000096321106,
-1.0204999446868896,
0.7368999719619751,
0.4438999891281128,
2.7562999725341797,
-0.5683000087738037,
-0.38429999351501465,
2.802799940109253
] | [
1,
2,
1,
3,
14,
1,
3,
15,
1,
4,
11,
1,
4,
10,
1,
5,
16,
1,
5,
17,
1,
6,
13,
1,
6,
12,
1,
7,
9,
1,
7,
8,
1
] | -674.8792 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -796.918112 | kJ/mol |
MOPAC_1700/PM7_reference | Cd(II)Br4(2-) (MAMCDB) | 1,700 | -2 | 1 | Br[Cd-2](Br)(Br)Br | 3.1.0 | Br[Cd](Br)(Br)Br | 2024.03.5 | Br[Cd](Br)(Br)Br | 20240905 | [
"CHARGE=-2",
"PM7"
] | Cd(II)Br4(2-) (MAMCDB)
H=-153.1 HR=PW91D | [
1,
2,
3,
4,
5
] | [
48,
35,
35,
35,
35
] | [
"Cd",
"Br",
"Br",
"Br",
"Br"
] | [
0,
0,
0,
2.669300079345703,
0,
0,
-0.8845999836921692,
0,
-2.518899917602539,
-0.8914999961853027,
-2.1798999309539795,
1.25600004196167,
-0.8952999711036682,
2.1775999069213867,
1.256700038909912
] | [
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1
] | -640.5704 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -616.654656 | kJ/mol |
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