| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| LiH | Lithium hydride | 5.70 |
-3.71 |
-2.58 |
- |
0.03 |
-0.24 |
0.47 |
0.85 |
| BH | Borane(1) | 1.27 |
0.32 |
-0.69 |
- |
-0.97 |
- |
-0.78 |
-0.78 |
| B4H10 | Tetraborane(10) | 0.56 |
0.40 |
0.71 |
- |
0.54 |
- |
0.73 |
0.73 |
| B10H14 | Decaborane(14) | 3.34 |
1.91 |
1.13 |
- |
3.03 |
- |
0.73 |
0.73 |
| LiCH3 | Methyl lithium | 5.71 |
-0.29 |
-0.04 |
- |
-0.52 |
-0.06 |
-0.71 |
0.00 |
| LiC2H | Lithium acetylide | 6.08 |
0.01 |
0.34 |
- |
-0.55 |
0.27 |
-1.40 |
-0.39 |
| LiC2H3 | LiCH=CH2 | 5.98 |
-0.47 |
-0.11 |
- |
-1.06 |
0.26 |
-2.61 |
-0.01 |
| LiC2H5 | Ethyl lithium | 5.71 |
-0.23 |
0.03 |
- |
-0.46 |
0.17 |
-1.15 |
0.24 |
| B4C2H6 | C2B4H6 | 1.50 |
0.98 |
-0.07 |
- |
2.26 |
- |
0.72 |
0.72 |
| C3H4 | Cyclopropene | 0.45 |
-0.28 |
-0.27 |
-0.08 |
-0.06 |
-0.09 |
0.03 |
0.03 |
| C3H4 | Propyne | 0.78 |
0.35 |
0.44 |
-0.31 |
-0.42 |
-0.38 |
-0.66 |
-0.66 |
| C3H6 | Propene | 0.37 |
0.21 |
0.26 |
-0.09 |
-0.14 |
-0.14 |
-0.33 |
-0.33 |
| C3H8 | Propane | 0.08 |
-0.03 |
-0.02 |
-0.06 |
-0.08 |
-0.08 |
-0.08 |
-0.08 |
| LiC3H7 | Isopropyl lithium | 5.92 |
-0.60 |
-0.32 |
- |
-0.46 |
0.10 |
-1.42 |
0.15 |
| C4H6 | Bicyclobutane | 0.68 |
-0.37 |
-0.35 |
-0.28 |
-0.25 |
-0.26 |
-0.27 |
-0.27 |
| C4H6 | Cyclobutene | 0.13 |
0.29 |
0.25 |
0.02 |
0.02 |
0.04 |
-0.05 |
-0.05 |
| LiC4H9 | t-Butyl lithium | 6.33 |
-1.00 |
-0.68 |
- |
-0.23 |
0.21 |
-0.84 |
0.61 |
| B2C4H6 | C4B2H6 | 2.26 |
-1.58 |
-1.60 |
- |
-0.62 |
- |
-1.04 |
-1.04 |
| C5H6 | Cyclopentadiene | 0.42 |
0.38 |
0.30 |
0.07 |
0.11 |
0.11 |
-0.24 |
-0.24 |
| C5H8 | Cyclopentene | 0.20 |
0.26 |
0.22 |
-0.04 |
-0.05 |
-0.03 |
-0.15 |
-0.15 |
| BeC5H6 | Cyclopentadienylberyllium hydride | 2.08 |
-1.39 |
-1.63 |
- |
-0.26 |
-0.53 |
-0.08 |
-0.08 |
| C6H6 | Fulvene | 0.42 |
0.15 |
-0.15 |
0.08 |
0.24 |
0.27 |
0.27 |
0.27 |
| LiC6H5 | Phenyl lithium | 6.29 |
0.20 |
0.68 |
- |
0.11 |
0.94 |
-0.37 |
0.88 |
| C7H8 | Toluene | 0.36 |
0.28 |
0.32 |
-0.06 |
-0.10 |
-0.10 |
-0.31 |
-0.31 |
| NH3 | Ammonia | 1.47 |
0.71 |
0.78 |
0.09 |
0.08 |
0.37 |
0.28 |
0.28 |
| LiNH2 | LiNH2 | 4.86 |
0.20 |
-0.22 |
- |
-1.16 |
-0.34 |
-1.59 |
-1.23 |
| CNH | Hydrogen cyanide | 2.98 |
-0.21 |
-0.33 |
-0.40 |
-0.28 |
-0.62 |
-0.48 |
-0.48 |
| CNH5 | Methylamine | 1.31 |
0.70 |
0.72 |
0.17 |
0.08 |
0.19 |
0.17 |
0.17 |
| LiCN | Lithium isocyanide | 9.28 |
-1.66 |
-1.43 |
- |
-1.04 |
-0.87 |
-2.87 |
-2.25 |
| C2NH3 | Acetonitrile | 3.92 |
0.01 |
-0.09 |
-0.72 |
-0.71 |
-1.03 |
-1.29 |
-1.29 |
| C2NH3 | Methyl isocyanide | 3.85 |
-1.03 |
-0.51 |
-1.05 |
-0.16 |
-1.03 |
-1.68 |
-1.68 |
| C2NH5 | Ethyleneimine (Azirane) | 1.90 |
0.33 |
0.26 |
0.01 |
-0.20 |
-0.15 |
-0.15 |
-0.15 |
| C2NH7 | Dimethylamine | 1.03 |
0.84 |
0.81 |
0.36 |
0.24 |
0.21 |
0.15 |
0.15 |
| C2NH7 | Ethylamine | 1.22 |
0.82 |
0.83 |
0.34 |
0.21 |
0.33 |
0.30 |
0.30 |
| C3NH | CH.C.CN | 3.72 |
0.01 |
-0.20 |
-0.32 |
-0.39 |
-0.68 |
-0.50 |
-0.50 |
| C3NH3 | Acrylonitrile | 3.87 |
-0.07 |
-0.24 |
-0.57 |
-0.62 |
-0.87 |
-0.90 |
-0.90 |
| C3NH9 | Trimethylamine | 0.61 |
1.14 |
1.08 |
0.71 |
0.54 |
0.41 |
0.14 |
0.14 |
| BC3NH12 | Trimethyamine-Borane adduct | 4.84 |
0.48 |
1.02 |
- |
0.88 |
- |
1.04 |
1.04 |
| C4NH5 | Pyrrole | 1.74 |
0.52 |
0.43 |
0.26 |
0.44 |
0.21 |
0.07 |
0.07 |
| C5NH5 | Pyridine | 2.22 |
0.16 |
0.13 |
-0.07 |
-0.28 |
-0.25 |
-0.26 |
-0.26 |
| C6NH7 | Aniline | 1.53 |
0.28 |
0.23 |
0.10 |
0.04 |
0.05 |
-0.05 |
-0.05 |
| CN2H2 | Diazomethane | 1.50 |
0.11 |
0.13 |
-0.01 |
0.42 |
-0.17 |
-0.25 |
-0.25 |
| CN2H2 | N=N-CH2- | 1.59 |
0.44 |
0.39 |
0.22 |
0.28 |
0.04 |
-0.04 |
-0.04 |
| CN2H6 | Methylhydrazine | 1.66 |
-0.88 |
-0.89 |
-1.10 |
-1.22 |
-1.09 |
-1.47 |
-1.47 |
| CN3H3 | Methyl Azide | 2.17 |
1.02 |
1.03 |
0.19 |
0.13 |
-0.23 |
-0.54 |
-0.54 |
| H2O | Water | 1.85 |
0.28 |
0.22 |
0.02 |
-0.11 |
0.01 |
-0.07 |
-0.07 |
| LiHO | Lithium hydroxide | 4.53 |
0.12 |
0.30 |
- |
-1.46 |
-0.89 |
-1.75 |
-1.95 |
| CO | Carbon monoxide | 0.11 |
0.64 |
0.06 |
-0.03 |
0.07 |
-0.05 |
0.09 |
0.09 |
| CH2O | Formaldehyde | 2.33 |
0.34 |
0.49 |
-0.12 |
-0.16 |
-0.01 |
-0.17 |
-0.17 |
| CH4O | Methanol | 1.70 |
0.24 |
0.34 |
-0.09 |
-0.22 |
-0.08 |
-0.22 |
-0.22 |
| BCH3O | BH3CO | 1.80 |
0.01 |
0.54 |
- |
0.17 |
- |
1.16 |
1.16 |
| C2H2O | Ketene | 1.42 |
-0.61 |
-0.54 |
-0.35 |
-0.36 |
-0.07 |
-0.38 |
-0.38 |
| C2H4O | Acetaldehyde | 2.69 |
0.39 |
0.52 |
-0.09 |
-0.15 |
0.00 |
-0.31 |
-0.31 |
| C2H4O | Ethylene oxide | 1.89 |
-0.02 |
0.40 |
-0.06 |
-0.12 |
0.02 |
0.03 |
0.03 |
| C2H6O | Dimethyl ether | 1.30 |
0.32 |
0.53 |
0.12 |
-0.05 |
0.13 |
-0.03 |
-0.03 |
| C2H6O | Ethanol | 1.69 |
0.12 |
0.22 |
-0.17 |
-0.24 |
-0.14 |
-0.29 |
-0.29 |
| C3H2O | Propynal | 2.47 |
0.48 |
0.67 |
0.25 |
0.15 |
0.34 |
0.38 |
0.38 |
| C3H4O | Acrolein | 3.12 |
-0.42 |
-0.25 |
-0.72 |
-0.76 |
-0.59 |
-0.66 |
-0.66 |
| C3H6O | Acetone | 2.88 |
0.48 |
0.64 |
0.01 |
-0.10 |
0.04 |
-0.36 |
-0.36 |
| C4H4O | Furan | 0.66 |
-0.53 |
-0.28 |
-0.22 |
-0.45 |
-0.17 |
-0.24 |
-0.24 |
| C4H10O | Diethyl ether | 1.15 |
0.14 |
0.31 |
0.03 |
0.00 |
0.10 |
-0.06 |
-0.06 |
| C6H6O | Phenol | 1.45 |
-0.14 |
-0.09 |
-0.23 |
-0.31 |
-0.22 |
-0.29 |
-0.29 |
| C7H8O | Anisole | 1.38 |
0.07 |
0.24 |
-0.15 |
-0.30 |
-0.13 |
-0.31 |
-0.31 |
| C3NH7O | Dimethylformamide | 3.82 |
0.58 |
0.69 |
-0.28 |
-0.49 |
-0.27 |
-0.77 |
-0.77 |
| N2O | Nitrous oxide | 0.17 |
0.35 |
0.28 |
0.11 |
0.10 |
0.47 |
0.59 |
0.59 |
| CH2O2 | Formic acid | 1.41 |
-0.02 |
0.03 |
-0.02 |
0.10 |
0.07 |
0.08 |
0.08 |
| C2H4O2 | Acetic acid | 1.74 |
0.25 |
0.33 |
0.05 |
0.09 |
0.15 |
-0.06 |
-0.06 |
| C2H4O2 | Methyl formate | 1.77 |
-0.11 |
-0.07 |
-0.32 |
-0.18 |
-0.26 |
-0.14 |
-0.14 |
| C3H6O2 | Methyl acetate | 1.72 |
0.25 |
0.25 |
0.03 |
0.11 |
0.05 |
0.03 |
0.03 |
| C3H6O2 | Propionic acid | 1.75 |
0.09 |
0.22 |
-0.03 |
0.05 |
0.10 |
-0.10 |
-0.10 |
| NHO2 | Nitrous acid, cis | 1.42 |
0.24 |
0.27 |
0.16 |
-0.15 |
0.02 |
0.14 |
0.14 |
| NHO2 | Nitrous acid, trans | 1.86 |
-0.32 |
-0.05 |
0.15 |
0.23 |
0.45 |
0.42 |
0.42 |
| O3 | Ozone | 0.53 |
1.87 |
1.08 |
0.59 |
1.18 |
0.67 |
0.65 |
0.65 |
| NHO3 | Nitric acid | 2.17 |
-0.27 |
-0.29 |
0.20 |
0.16 |
0.40 |
0.61 |
0.61 |
| HF | Hydrogen fluoride | 1.83 |
-0.38 |
-0.39 |
-0.03 |
-0.43 |
-0.09 |
0.16 |
0.16 |
| LiF | Lithium fluoride | 6.28 |
-0.11 |
-1.00 |
- |
-0.96 |
-0.95 |
-1.01 |
-1.34 |
| BF | BF | 0.50 |
2.00 |
-0.12 |
- |
0.12 |
- |
-0.13 |
-0.13 |
| BH2F | BH2F | 0.80 |
0.69 |
0.53 |
- |
-0.47 |
- |
-0.17 |
-0.17 |
| CH3F | Fluoromethane | 1.86 |
-0.06 |
-0.21 |
-0.17 |
-0.42 |
-0.24 |
-0.10 |
-0.10 |
| C2HF | Fluoroacetylene | 0.70 |
-0.03 |
-0.18 |
0.41 |
0.41 |
0.36 |
0.88 |
0.88 |
| C2H3F | Fluoroethylene | 1.43 |
0.06 |
-0.04 |
0.05 |
-0.06 |
-0.04 |
0.27 |
0.27 |
| C2H5F | Fluoroethane | 1.96 |
-0.04 |
-0.14 |
-0.20 |
-0.38 |
-0.27 |
-0.09 |
-0.09 |
| C6H5F | Fluorobenzene | 1.66 |
0.03 |
-0.03 |
0.03 |
-0.06 |
-0.09 |
0.30 |
0.30 |
| CNF | Cyanogen fluoride | 2.17 |
-0.28 |
-0.25 |
-0.83 |
-0.54 |
-0.96 |
-1.28 |
-1.28 |
| HOF | Hypofluorous acid | 2.23 |
-0.75 |
-0.61 |
-0.58 |
-0.55 |
-0.63 |
-0.42 |
-0.42 |
| CHOF | HCOF | 2.02 |
0.57 |
0.58 |
0.52 |
0.44 |
0.56 |
0.48 |
0.48 |
| NOF | Nitrosyl fluoride | 1.81 |
-0.64 |
-0.67 |
-1.32 |
-1.55 |
-1.43 |
-1.30 |
-1.30 |
| NO2F | Fluorine nitrite | 0.47 |
-0.24 |
0.02 |
-0.10 |
0.42 |
0.35 |
0.19 |
0.19 |
| BHF2 | BHF2 | 0.90 |
0.73 |
0.92 |
- |
0.19 |
- |
0.44 |
0.44 |
| CH2F2 | Difluoromethane | 1.96 |
0.23 |
0.05 |
0.18 |
-0.14 |
0.08 |
0.25 |
0.25 |
| BCH3F2 | Methyldifluoroborane | 1.60 |
0.37 |
0.64 |
- |
0.44 |
- |
0.32 |
0.32 |
| C2H4F2 | 1,1-Difluoroethane | 2.30 |
0.23 |
0.13 |
0.06 |
-0.18 |
-0.03 |
0.20 |
0.20 |
| N2F2 | cis-Difluorodiazene | 0.16 |
0.77 |
0.90 |
0.25 |
0.48 |
0.50 |
-0.14 |
-0.14 |
| OF2 | Difluorine oxide | 0.30 |
-0.16 |
0.31 |
-0.11 |
0.08 |
-0.19 |
0.02 |
0.02 |
| COF2 | Carbonyl fluoride | 0.95 |
-0.20 |
-0.08 |
0.04 |
0.13 |
0.33 |
-0.13 |
-0.13 |
| BCH3OF2 | Methoxydifluoroborane | 2.62 |
-0.03 |
0.27 |
- |
-0.16 |
- |
-0.22 |
-0.22 |
| CHF3 | Trifluoromethane | 1.65 |
0.52 |
0.31 |
0.64 |
0.23 |
0.44 |
0.58 |
0.58 |
| C2HF3 | Trifluoroethylene | 1.30 |
0.05 |
-0.09 |
0.31 |
0.19 |
0.14 |
0.52 |
0.52 |
| C2H3F3 | 1,1,1-Trifluoroethane | 2.32 |
0.55 |
0.47 |
0.42 |
0.08 |
0.27 |
0.55 |
0.55 |
| NF3 | Nitrogen trifluoride | 0.24 |
0.21 |
0.44 |
-0.09 |
0.02 |
-0.20 |
-0.04 |
-0.04 |
| C2NF3 | Trifluoroacetonitrile | 1.26 |
-0.69 |
-0.67 |
-1.11 |
-0.94 |
-1.23 |
-0.90 |
-0.90 |
| C2HO2F3 | Trifluoroacetic acid | 2.28 |
-0.13 |
-0.33 |
-0.08 |
-0.32 |
-0.41 |
0.16 |
0.16 |
| NaH | Sodium hydride | 7.00 |
-3.26 |
-1.57 |
- |
-3.04 |
-0.87 |
-0.79 |
-0.34 |
| NaLi | Sodium lithium | 0.50 |
-0.50 |
-0.50 |
- |
-0.50 |
-0.50 |
-0.50 |
-0.50 |
| NaF | Sodium fluoride | 8.12 |
-0.35 |
0.37 |
- |
-2.99 |
-2.18 |
-0.93 |
-1.92 |
| AlF | Aluminum fluoride | 1.53 |
0.17 |
0.41 |
- |
1.76 |
-0.53 |
-0.94 |
-1.22 |
| SiC2H6 | Vinylsilane | 0.66 |
-0.13 |
0.03 |
- |
-0.40 |
-0.08 |
0.74 |
-0.12 |
| SiC2H8 | Dimethylsilane | 0.75 |
-0.04 |
-0.04 |
- |
-0.29 |
-0.30 |
0.29 |
-0.57 |
| SiC2H8 | Ethylsilane | 0.81 |
-0.11 |
-0.17 |
- |
-0.44 |
-0.44 |
0.14 |
-0.71 |
| SiC3H10 | Trimethylsilane | 0.53 |
0.10 |
-0.03 |
- |
-0.16 |
-0.13 |
0.32 |
-0.36 |
| SiH2F2 | Difluorosilane | 1.54 |
0.71 |
-0.15 |
- |
-0.15 |
0.04 |
-0.55 |
0.69 |
| SiHF3 | Trifluorosilane | 1.27 |
0.61 |
-0.37 |
- |
0.25 |
0.28 |
-0.20 |
1.54 |
| Si2C6NH19 | Hexamethyldisilazane | 0.37 |
0.18 |
0.07 |
- |
-0.04 |
0.27 |
0.07 |
-0.11 |
| PH3 | Phosphine | 0.58 |
1.79 |
1.49 |
0.88 |
0.60 |
1.71 |
-0.46 |
0.77 |
| CPH | Methinophosphide | 0.39 |
0.87 |
0.10 |
0.83 |
-0.02 |
1.43 |
-0.09 |
1.19 |
| CPH5 | Methylphosphine | 1.10 |
1.71 |
0.75 |
0.26 |
0.05 |
0.91 |
-0.28 |
0.50 |
| C2PH7 | Dimethylphosphine | 1.23 |
1.83 |
0.49 |
0.03 |
-0.07 |
0.56 |
-0.14 |
0.58 |
| C3PH9 | Trimethylphosphine | 1.19 |
1.76 |
0.28 |
-0.14 |
-0.11 |
0.33 |
0.00 |
0.73 |
| PN | Phosphorus nitride | 1.88 |
0.52 |
0.79 |
-0.76 |
0.39 |
-1.31 |
0.84 |
-0.74 |
| CPH2F | CH2=P-F | 1.35 |
1.38 |
0.06 |
0.27 |
-0.05 |
-0.05 |
-0.28 |
0.74 |
| PF3 | Phosphorus trifluoride | 1.03 |
0.80 |
0.74 |
1.72 |
1.21 |
0.63 |
0.29 |
1.41 |
| POF3 | Phosphorus oxyfluoride | 1.76 |
-1.59 |
-0.13 |
0.08 |
0.25 |
0.88 |
-0.56 |
-0.55 |
| P2H4 | P2H4 | 0.92 |
-0.91 |
-0.89 |
-0.82 |
-0.90 |
-0.80 |
-0.90 |
-0.84 |
| H2S | Hydrogen sulfide (H2S) | 0.97 |
0.82 |
0.46 |
0.45 |
0.81 |
0.89 |
0.09 |
0.51 |
| CS | Carbon sulfide | 0.68 |
-0.49 |
0.44 |
0.05 |
0.74 |
1.56 |
0.08 |
-0.24 |
| CH2S | Thioformaldehyde | 1.65 |
-0.18 |
-0.24 |
0.18 |
0.42 |
0.18 |
-0.03 |
0.20 |
| CH4S | Thiomethanol | 1.52 |
0.41 |
0.26 |
0.12 |
0.44 |
0.25 |
-0.15 |
0.01 |
| C2H6S | Dimethyl thioether | 1.50 |
0.34 |
0.32 |
0.12 |
0.46 |
0.07 |
0.04 |
0.07 |
| C2H6S | Thioethanol | 1.52 |
0.44 |
0.29 |
0.21 |
0.45 |
0.27 |
-0.16 |
-0.04 |
| C4H4S | Thiophene | 0.53 |
-0.17 |
-0.04 |
-0.38 |
0.14 |
-0.19 |
-0.35 |
0.01 |
| C2NH3S | Methyl isothiocyanate | 4.03 |
0.70 |
0.45 |
0.60 |
-0.62 |
-1.35 |
-1.58 |
-0.99 |
| CSO | Carbon oxysulfide | 0.71 |
-0.64 |
-0.21 |
-0.35 |
-0.32 |
-0.03 |
-0.61 |
-0.31 |
| C2H6SO | Dimethyl sulfoxide | 3.96 |
0.65 |
0.75 |
0.21 |
0.53 |
-0.01 |
0.23 |
0.67 |
| SO2 | Sulfur dioxide | 1.58 |
0.94 |
0.31 |
2.93 |
2.04 |
2.71 |
2.00 |
2.15 |
| SF2 | Sulfur difluoride | 1.05 |
0.75 |
0.49 |
0.93 |
-0.06 |
0.28 |
0.33 |
0.88 |
| SiCH6S | CH3-S-SiH3 | 1.38 |
2.79 |
1.95 |
- |
-0.78 |
0.61 |
0.43 |
1.13 |
| C2H6S2 | 2,3-Dithiabutane | 1.98 |
0.33 |
0.25 |
0.30 |
0.62 |
0.23 |
0.06 |
-0.08 |
| HCl | Hydrogen chloride | 1.12 |
0.63 |
0.40 |
0.38 |
0.26 |
0.26 |
-0.05 |
0.36 |
| LiCl | Lithium chloride | 7.09 |
1.35 |
0.96 |
- |
-0.55 |
-0.03 |
-1.70 |
-1.20 |
| BH2Cl | BH2Cl | 0.70 |
0.78 |
0.49 |
- |
0.59 |
- |
-0.60 |
0.36 |
| CH3Cl | Methyl chloride | 1.89 |
0.20 |
0.03 |
0.45 |
-0.51 |
-0.38 |
-0.03 |
0.08 |
| C2HCl | Chloroacetylene | 0.44 |
0.16 |
-0.23 |
-0.17 |
-0.30 |
-0.17 |
0.27 |
0.34 |
| BC2H6Cl | Dimethylchloroborane | 0.86 |
1.01 |
1.22 |
- |
0.16 |
- |
0.07 |
1.02 |
| CNCl | Cyanogen chloride | 2.80 |
-0.43 |
-0.24 |
-0.38 |
0.33 |
-0.62 |
-0.71 |
-0.81 |
| ClO | Chlorine oxide | 1.24 |
1.17 |
1.72 |
1.25 |
2.64 |
0.86 |
1.30 |
0.31 |
| NClO | Nitrosyl chloride | 1.86 |
0.05 |
-0.54 |
-0.45 |
-1.53 |
-1.00 |
-0.87 |
-0.18 |
| ClF | Chlorine fluoride | 0.88 |
-0.70 |
-0.78 |
0.32 |
0.54 |
0.03 |
-0.16 |
0.59 |
| NaCl | Sodium chloride | 8.97 |
0.49 |
-2.33 |
- |
-1.27 |
-1.61 |
-0.07 |
-1.71 |
| BHCl2 | BHCl2 | 0.50 |
0.64 |
0.62 |
- |
-0.04 |
- |
-0.41 |
0.40 |
| BCH3Cl2 | Methyldichloroborane | 1.45 |
0.32 |
0.42 |
- |
-0.76 |
- |
-0.60 |
0.46 |
| BCH3Cl2O | Methoxydichloroborane | 2.35 |
0.28 |
0.33 |
- |
-1.13 |
- |
-0.32 |
0.44 |
| SiH2Cl2 | Dichlorosilane | 1.18 |
0.85 |
-0.02 |
- |
1.51 |
0.59 |
-0.76 |
2.27 |
| SCl2 | Sulfur dichloride | 0.36 |
0.86 |
0.37 |
1.48 |
0.22 |
-0.32 |
0.13 |
0.61 |
| SiHCl3 | Trichlorosilane | 0.86 |
0.44 |
-0.25 |
- |
1.53 |
0.56 |
-0.65 |
1.87 |
| KF | Potassium fluoride | 8.56 |
0.18 |
-0.82 |
- |
-0.21 |
-1.03 |
- |
0.01 |
| KCl | Potassium chloride | 10.24 |
0.47 |
0.28 |
- |
0.91 |
0.46 |
- |
1.28 |
| CaF | Calcium monofluoride | 3.07 |
1.51 |
0.86 |
- |
-0.15 |
-0.35 |
- |
-0.07 |
| CaCl | Calcium monochloride | 4.27 |
2.52 |
0.89 |
- |
1.22 |
0.02 |
- |
0.14 |
| ZnC2H6 | Dimethyl zinc | 0.40 |
-0.40 |
-0.40 |
- |
-0.40 |
-0.40 |
-0.40 |
-0.40 |
| ZnC4H10 | Diethyl zinc | 0.00 |
0.06 |
0.05 |
- |
0.11 |
0.05 |
0.06 |
0.08 |
| ZnC6H14 | Di-n-propyl zinc | 0.10 |
-0.01 |
-0.03 |
- |
-0.04 |
-0.04 |
-0.05 |
-0.03 |
| ZnC8H18 | Di-n-butyl zinc | 0.00 |
0.49 |
0.35 |
- |
0.07 |
0.14 |
0.30 |
0.23 |
| GaF | Gallium fluoride | 2.50 |
0.40 |
0.20 |
- |
1.35 |
0.64 |
- |
1.00 |
| GeCH6 | Methylgermane | 0.64 |
-0.29 |
-0.57 |
- |
-0.33 |
-0.50 |
- |
-0.59 |
| GeC2H4 | Germylacetylene | 0.14 |
0.75 |
0.77 |
- |
0.46 |
0.25 |
- |
0.81 |
| GeC2H8 | Dimethylgermane | 0.62 |
-0.27 |
-0.49 |
- |
-0.23 |
-0.52 |
- |
-0.51 |
| GeC3H10 | Trimethylgermane | 0.67 |
-0.40 |
-0.55 |
- |
-0.31 |
-0.62 |
- |
-0.55 |
| GeCNH3 | Cyanogermane | 3.99 |
0.25 |
-0.07 |
- |
-0.29 |
-0.86 |
- |
-1.79 |
| GeN3H3 | Germylazide | 2.58 |
2.37 |
1.86 |
- |
0.13 |
-0.07 |
- |
0.02 |
| GeO | Germanium oxide | 3.28 |
0.83 |
-0.18 |
- |
-0.19 |
-0.64 |
- |
0.25 |
| GeC4H12O | Methoxytrimethylgermane | 1.73 |
0.28 |
0.29 |
- |
-0.03 |
-0.10 |
- |
-0.47 |
| GeC4H12O2 | Dimethoxydimethylgermane | 1.73 |
-0.77 |
-1.02 |
- |
-0.63 |
-1.11 |
- |
-0.71 |
| GeC4H12O3 | Trimethoxymethylgermane | 1.91 |
-0.52 |
0.11 |
- |
-0.72 |
-1.27 |
- |
-1.22 |
| GeH3F | Fluorogermane | 2.30 |
1.41 |
1.06 |
- |
-0.33 |
-0.23 |
- |
-0.46 |
| GeF2 | Germanium difluoride | 2.61 |
0.26 |
0.62 |
- |
-0.90 |
0.55 |
- |
1.97 |
| GeCH3F3 | Methyltrifluorogermane | 3.80 |
-0.74 |
0.55 |
- |
-0.94 |
-0.82 |
- |
-0.68 |
| GeS | Germanium sulfide | 2.00 |
2.11 |
0.63 |
- |
2.50 |
2.25 |
- |
3.48 |
| GeH3Cl | Chlorogermane | 2.10 |
1.16 |
0.82 |
- |
0.20 |
0.38 |
- |
1.49 |
| GeC3H9Cl | Trimethylchlorogermane | 2.78 |
0.45 |
0.87 |
- |
0.11 |
-0.25 |
- |
0.70 |
| GeC2H6Cl2 | Dimethylgermanium dichloride | 3.14 |
0.73 |
0.84 |
- |
0.10 |
-0.21 |
- |
0.84 |
| GeCH3Cl3 | Trichloromethylgermane | 2.70 |
0.93 |
0.63 |
- |
0.04 |
-0.16 |
- |
0.78 |
| AsH3 | Arsine | 0.20 |
0.94 |
0.54 |
- |
0.54 |
0.64 |
- |
1.91 |
| C3AsH9 | Trimethylarsine | 1.10 |
0.04 |
-0.33 |
- |
-0.39 |
-0.86 |
- |
1.00 |
| C2AsH6Cl | Dimethylarsenic chloride | 3.06 |
0.32 |
0.41 |
- |
0.22 |
-0.32 |
- |
-0.03 |
| CAsH3Cl2 | Methylarsenic dichloride | 2.80 |
0.58 |
0.57 |
- |
0.42 |
0.14 |
- |
-0.01 |
| AsCl3 | Arsenic trichloride | 2.10 |
-0.14 |
-0.01 |
- |
-0.27 |
0.07 |
- |
-1.10 |
| HSe | Selenyl radical | 0.48 |
0.60 |
0.53 |
- |
0.45 |
0.03 |
- |
-0.07 |
| H2Se | Hydrogen selenide | 0.24 |
1.26 |
1.08 |
- |
1.11 |
0.41 |
- |
0.26 |
| C2H6Se | Dimethylselenium | 1.41 |
-0.54 |
-0.09 |
- |
0.47 |
-0.21 |
- |
-0.48 |
| C4H4Se | Selenophene | 0.37 |
-0.24 |
0.01 |
- |
0.97 |
0.26 |
- |
0.21 |
| C4H8Se | Tetrahydroselenophene | 1.93 |
-0.50 |
-0.05 |
- |
0.43 |
-0.12 |
- |
-0.67 |
| SeO2 | Selenium dioxide | 2.70 |
2.80 |
1.78 |
- |
0.92 |
3.73 |
- |
0.33 |
| SeF | Selenium fluoride | 1.52 |
1.15 |
-0.16 |
- |
-0.16 |
0.13 |
- |
1.36 |
| CSeS | Thiocarbonyl selenide | 0.03 |
0.52 |
1.27 |
- |
1.26 |
0.34 |
- |
0.01 |
| GeSe | Germanium selenide | 1.65 |
-0.55 |
-0.26 |
- |
-0.02 |
1.28 |
- |
7.82 |
| HBr | Hydrogen bromide | 0.83 |
0.81 |
0.33 |
- |
0.44 |
0.55 |
0.33 |
0.24 |
| LiBr | Lithium bromide | 7.23 |
1.55 |
0.73 |
- |
-0.84 |
0.45 |
-2.55 |
-0.96 |
| CH3Br | Bromomethane | 1.82 |
-0.03 |
-0.24 |
- |
-0.27 |
-0.34 |
0.05 |
-0.26 |
| C2HBr | Bromoacetylene | 0.00 |
0.47 |
0.12 |
- |
0.28 |
0.57 |
0.83 |
0.43 |
| C2H3Br | Bromoethylene | 1.42 |
0.27 |
0.09 |
- |
-0.09 |
-0.11 |
0.20 |
-0.11 |
| C2H5Br | Bromoethane | 2.03 |
0.18 |
0.05 |
- |
-0.18 |
-0.37 |
-0.05 |
-0.37 |
| C3H7Br | 1-Bromopropane | 2.18 |
0.11 |
-0.04 |
- |
-0.37 |
-0.48 |
-0.14 |
-0.47 |
| C6H5Br | Bromobenzene | 1.70 |
0.24 |
0.08 |
- |
-0.52 |
-0.25 |
0.10 |
-0.28 |
| BrO | Bromine oxide | 1.61 |
-0.34 |
0.33 |
- |
0.48 |
-0.26 |
-0.08 |
-0.42 |
| C2H3BrO | Acetyl bromide | 2.43 |
1.04 |
0.94 |
- |
0.53 |
0.16 |
0.14 |
0.02 |
| BrF | Bromine fluoride | 1.42 |
-0.28 |
-0.62 |
- |
0.83 |
0.04 |
0.08 |
0.68 |
| CBrF3 | Bromotrifluoromethane | 0.65 |
0.17 |
0.35 |
- |
0.26 |
0.37 |
0.31 |
0.53 |
| NaBr | Sodium bromide | 9.09 |
-0.05 |
-1.42 |
- |
-1.08 |
-1.09 |
0.22 |
-1.53 |
| BrCl | Bromine chloride | 0.52 |
0.28 |
0.08 |
- |
-0.46 |
-0.07 |
-0.09 |
0.23 |
| KBr | Potassium bromide | 10.60 |
-0.29 |
0.28 |
- |
1.66 |
-0.14 |
- |
0.34 |
| CaBr | Calcium monobromide | 4.36 |
2.13 |
0.15 |
- |
1.50 |
-0.11 |
- |
0.09 |
| GeH3Br | Bromogermane | 1.70 |
1.68 |
0.81 |
- |
1.22 |
0.61 |
- |
1.92 |
| GeC3H9Br | Trimethylbromogermane | 2.84 |
0.61 |
0.51 |
- |
0.97 |
-0.27 |
- |
0.62 |
| CH2Br2 | Dibromomethane | 1.43 |
0.23 |
-0.02 |
- |
0.01 |
-0.11 |
0.18 |
-0.06 |
| CBr2F2 | Difluorodibromomethane | 0.66 |
0.01 |
-0.03 |
- |
-0.12 |
-0.06 |
0.11 |
0.17 |
| SiH2Br2 | Dibromosilane | 1.43 |
0.01 |
-0.28 |
- |
1.66 |
0.37 |
-0.26 |
1.90 |
| CHBr3 | Bromoform | 0.99 |
0.22 |
0.00 |
- |
-0.04 |
-0.08 |
0.07 |
-0.08 |
| GeC2H3Br3 | Tribromovinylgermane | 2.47 |
1.23 |
0.28 |
- |
1.06 |
0.28 |
- |
1.66 |
| AsBr3 | Arsenic tribromide | 1.66 |
-0.55 |
-0.34 |
- |
0.23 |
-0.19 |
- |
-1.63 |
| RbF | Rubidium fluoride | 8.51 |
0.25 |
0.67 |
- |
0.22 |
0.38 |
- |
0.59 |
| RbCl | Rubidium chloride | 10.48 |
1.51 |
1.31 |
- |
1.71 |
0.39 |
- |
0.76 |
| RbBr | Rubidium bromide | 10.86 |
2.54 |
0.94 |
- |
0.98 |
-0.13 |
- |
0.53 |
| SrO | Strontium oxide | 8.90 |
2.38 |
0.85 |
- |
-0.33 |
0.19 |
- |
-2.97 |
| SrH8O4F2 | cis-Sr(II)(H2O)4.F2 | 1.33 |
2.83 |
1.33 |
- |
3.00 |
3.30 |
- |
6.21 |
| SrH8Cl2O4 | cis-Sr(II)(H2O)4.Cl2 | 5.00 |
0.87 |
-1.96 |
- |
-1.67 |
-3.13 |
- |
-4.52 |
| SrH8Br2O4 | cis-Sr(II)(H2O)4.Br2 | 5.40 |
-2.00 |
-3.91 |
- |
-4.59 |
-3.44 |
- |
-4.91 |
| CdCH3F | Methyl cadmium fluoride | 3.20 |
1.53 |
0.42 |
- |
-0.42 |
- |
-0.78 |
0.14 |
| CdCH3Cl | Methyl cadmium chloride | 3.40 |
0.33 |
-0.44 |
- |
0.94 |
- |
-1.63 |
0.29 |
| InF | Indium fluoride | 3.40 |
3.60 |
-0.10 |
- |
-1.32 |
-2.01 |
- |
-1.82 |
| InCH3SF2 | InF2(CH3S) | 4.00 |
-0.86 |
-0.89 |
- |
0.77 |
0.67 |
- |
0.64 |
| InCl | Indium chloride | 3.80 |
4.38 |
0.54 |
- |
0.12 |
-1.40 |
- |
-0.35 |
| SnC2H8 | Dimethylstannane | 0.78 |
-0.07 |
0.12 |
- |
-0.16 |
-0.51 |
- |
-0.25 |
| SnC3H10 | Trimethyltin hydride | 0.67 |
-0.07 |
-0.06 |
- |
-0.22 |
-0.47 |
- |
-0.48 |
| SnC9H14 | Phenyltrimethylstannane | 0.51 |
0.49 |
0.07 |
- |
-0.18 |
0.36 |
- |
-0.18 |
| SnO | Tin oxide | 4.30 |
-1.33 |
-1.32 |
- |
-1.38 |
0.39 |
- |
-1.37 |
| SnC2H6F2 | Dimethyltin difluoride | 4.50 |
-0.47 |
0.08 |
- |
-0.71 |
-1.11 |
- |
0.48 |
| SnS | Tin sulfide | 3.20 |
1.76 |
0.48 |
- |
-0.43 |
1.48 |
- |
-0.09 |
| SnC3H9Cl | Trimethyltin chloride | 3.50 |
0.57 |
0.60 |
- |
0.52 |
0.68 |
- |
0.05 |
| SnC2H6Cl2 | Dimethyltin dichloride | 4.41 |
0.01 |
0.09 |
- |
0.10 |
0.39 |
- |
0.10 |
| SnC3H9Br | Trimethyltin bromide | 3.45 |
-0.11 |
0.07 |
- |
1.68 |
0.47 |
- |
-0.29 |
| SnC2H6Br2 | Dimethyltin dibromide | 3.60 |
0.07 |
-0.01 |
- |
2.48 |
0.72 |
- |
0.21 |
| SbH3 | Stibine | 0.10 |
0.47 |
0.91 |
- |
0.42 |
0.12 |
- |
0.49 |
| C3SbH9 | Trimethyl stibine | 1.00 |
-0.63 |
-0.39 |
- |
-0.68 |
-0.57 |
- |
-0.87 |
| C2SbH6F | Dimethyl antimony fluoride | 2.90 |
1.15 |
0.96 |
- |
0.30 |
-0.55 |
- |
0.52 |
| C2SbH6Cl | Dimethyl antimony chloride | 3.20 |
0.62 |
0.41 |
- |
0.58 |
1.04 |
- |
0.28 |
| C4SbH10Cl | Diethyl antimony chloride | 3.40 |
0.30 |
0.04 |
- |
0.17 |
0.69 |
- |
-0.01 |
| SnTe | Tin telluride | 2.20 |
3.40 |
-0.17 |
- |
0.58 |
-1.44 |
- |
6.79 |
| HI | Hydrogen iodide | 0.44 |
1.80 |
0.64 |
0.96 |
0.53 |
0.83 |
0.49 |
0.57 |
| LiI | Lithium iodide | 7.43 |
1.27 |
1.88 |
- |
0.08 |
1.15 |
5.70 |
-0.24 |
| CH3I | Methyl iodide | 1.65 |
0.38 |
-0.43 |
0.17 |
-0.21 |
-0.30 |
0.15 |
-0.28 |
| C2H5I | Iodoethane | 1.91 |
0.54 |
-0.04 |
0.24 |
-0.08 |
-0.41 |
0.01 |
-0.50 |
| C3H7I | 1-Iodopropane | 2.04 |
0.53 |
-0.16 |
0.15 |
-0.27 |
-0.50 |
-0.06 |
-0.58 |
| C6H5I | Iodobenzene | 1.70 |
0.56 |
-0.08 |
-0.02 |
-0.91 |
-0.27 |
0.10 |
-0.10 |
| CIF3 | Trifluoroiodomethane | 1.00 |
0.43 |
0.49 |
0.81 |
0.55 |
0.67 |
0.84 |
1.13 |
| NaI | Sodium iodide | 9.21 |
0.88 |
1.18 |
- |
-0.39 |
-0.52 |
0.13 |
-0.98 |
| KI | Potassium iodide | 10.82 |
0.50 |
0.39 |
- |
2.41 |
-0.69 |
- |
-0.34 |
| CaI | Calcium monoiodide | 4.60 |
0.98 |
-0.06 |
- |
1.96 |
0.49 |
- |
0.16 |
| GeH3I | Iodogermane | 1.81 |
2.36 |
0.33 |
- |
0.75 |
-0.16 |
- |
1.35 |
| IBr | Iodine bromide | 0.74 |
0.02 |
-0.02 |
- |
-0.21 |
-0.11 |
0.17 |
-0.02 |
| RbI | Rubidium iodide | 11.48 |
-0.84 |
2.73 |
- |
1.07 |
-0.17 |
- |
-0.79 |
| SrI | Strontium iodide | 3.50 |
7.76 |
0.89 |
- |
2.58 |
-0.02 |
- |
0.14 |
| SnC3H9I | Trimethyltin iodide | 3.37 |
2.30 |
0.26 |
- |
1.27 |
0.40 |
- |
-1.01 |
| CH2I2 | Diiodomethane | 1.62 |
0.08 |
-0.65 |
0.00 |
-0.41 |
-0.50 |
-0.21 |
-0.47 |
| SrH8I2O4 | cis-Sr(II)(H2O)4.I2 | 5.40 |
3.84 |
-2.16 |
- |
-4.15 |
-1.19 |
- |
-5.35 |
| SnC2H6I2 | Dimethyltin diiodide | 3.35 |
2.50 |
0.24 |
- |
1.78 |
-2.03 |
- |
-0.77 |
| CsHO | Cesium hydroxide | 7.10 |
0.93 |
1.26 |
- |
1.85 |
1.78 |
- |
2.42 |
| CsF | Cesium fluoride | 7.85 |
1.74 |
2.82 |
- |
-4.19 |
1.46 |
- |
2.29 |
| CsH6O3F | Cs(+)(H2O)3.F | 4.90 |
-0.50 |
-0.36 |
- |
3.53 |
1.38 |
- |
5.21 |
| CsCl | Cesium chloride | 10.36 |
1.71 |
1.56 |
- |
2.09 |
1.53 |
- |
2.39 |
| CsH6ClO3 | Cs(+)(H2O)3.Cl | 5.80 |
1.22 |
-0.34 |
- |
3.06 |
1.81 |
- |
7.16 |
| CsBr | Cesium bromide | 10.82 |
1.87 |
0.33 |
- |
1.21 |
0.53 |
- |
2.49 |
| CsH6BrO3 | Cs(+)(H2O)3.Br | 5.90 |
1.44 |
0.38 |
- |
2.44 |
0.35 |
- |
7.38 |
| CsI | Cesium iodide | 11.69 |
1.83 |
-1.86 |
- |
0.72 |
-0.05 |
- |
1.36 |
| CsH6IO3 | Cs(+)(H2O)3.I | 6.60 |
2.80 |
-0.41 |
- |
3.45 |
0.07 |
- |
6.67 |
| BaO | Barium oxide | 8.00 |
5.16 |
1.00 |
- |
-1.92 |
-1.35 |
- |
-2.20 |
| BaI | Barium monoiodide | 5.97 |
6.97 |
-2.15 |
- |
0.06 |
-1.34 |
- |
-0.83 |
| HgC2NH3 | Methylmercuric cyanide | 4.69 |
-0.66 |
-0.65 |
- |
-0.62 |
-0.63 |
-0.34 |
-1.16 |
| HgCH3Cl | Methylmercuric chloride | 3.36 |
-0.18 |
-0.06 |
- |
-0.10 |
0.13 |
-0.85 |
0.06 |
| HgC2H5Cl | Ethylmercuric chloride | 2.99 |
0.43 |
0.74 |
- |
0.20 |
0.67 |
-0.44 |
0.38 |
| HgCl2 | Mercury dichloride | 1.23 |
-1.23 |
-1.23 |
- |
-1.23 |
-1.23 |
-1.23 |
-1.23 |
| HgCH3Br | Methylmercuric bromide | 3.10 |
-0.13 |
-0.64 |
- |
0.30 |
0.05 |
-0.45 |
0.11 |
| HgC2H5Br | Ethylmercuric bromide | 2.80 |
0.41 |
0.07 |
- |
0.59 |
0.47 |
-0.09 |
0.34 |
| HgBr2 | Mercury dibromide | 0.95 |
-0.95 |
-0.95 |
- |
-0.95 |
-0.95 |
-0.95 |
-0.95 |
| HgCH3I | Methylmercuric iodide | 1.30 |
2.54 |
0.64 |
- |
1.46 |
1.80 |
1.61 |
1.58 |
| HgC2H5I | Ethylmercuric iodide | 3.04 |
1.09 |
-0.67 |
- |
-0.25 |
0.16 |
-0.08 |
-0.28 |
| TlCl | Thallium chloride | 4.54 |
0.87 |
1.26 |
- |
0.65 |
2.99 |
- |
2.84 |
| TlBr | Thallium bromide | 4.49 |
0.28 |
0.79 |
- |
0.41 |
1.85 |
- |
2.39 |
| TlI | Thallium iodide | 4.61 |
1.95 |
0.62 |
- |
0.30 |
2.45 |
- |
1.98 |
| PbO | Lead oxide | 4.64 |
0.46 |
0.60 |
- |
-0.87 |
0.35 |
- |
-1.02 |
| PbS | Lead sulfide | 3.59 |
-0.08 |
-0.57 |
- |
-0.65 |
1.01 |
- |
-0.34 |
| PbC4H12S | Pb(CH3)3(CH3S) | 2.50 |
0.05 |
0.66 |
- |
0.56 |
-0.30 |
- |
-0.24 |
| PbC3H9Cl | Trimethyllead chloride | 4.50 |
0.74 |
0.33 |
- |
0.02 |
-0.66 |
- |
0.07 |
| PbSe | Lead selenide | 3.28 |
-0.22 |
1.57 |
- |
-0.31 |
1.33 |
- |
2.76 |
| PbTe | Lead telluride | 2.73 |
2.09 |
0.74 |
- |
-0.04 |
-1.26 |
- |
6.11 |
| BiH3 | Bismuth trihydride | 0.40 |
0.49 |
0.31 |
- |
1.76 |
2.47 |
- |
0.88 |
| BiC2H6F | Dimethyl bismuth fluoride | 4.80 |
0.60 |
0.72 |
- |
-0.62 |
3.27 |
- |
-0.15 |
| BiF3 | Bismuth trifluoride | 5.80 |
-4.98 |
0.15 |
- |
0.49 |
-5.27 |
- |
-5.70 |
| BiC2H6Cl | Dimethyl bismuth chloride | 4.70 |
-0.12 |
-0.33 |
- |
0.55 |
3.88 |
- |
1.15 |
| BiC4H10Cl | Diethyl bismuth chloride | 5.20 |
-0.32 |
-0.83 |
- |
-0.07 |
2.07 |
- |
0.99 |
| BiCl3 | Bismuth trichloride | 4.60 |
0.22 |
-0.17 |
- |
0.92 |
-4.55 |
- |
-1.05 |
| BiBr3 | Bismuth tribromide | 3.60 |
1.19 |
-0.39 |
- |
2.25 |
-3.37 |
- |
0.46 |