Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
Ref. |
H2 | Hydrogen | 15.40 |
-0.37 |
-0.36 |
-0.37 |
0.71 |
-0.48 |
0.35 |
0.35 |
1 |
B4H10 | Tetraborane(10) | 11.50 |
-0.46 |
-0.32 |
- |
0.52 |
- |
1.00 |
1.00 |
3 |
B5H9 | Pentaborane(9) | 10.52 |
-0.07 |
-0.63 |
- |
1.37 |
- |
0.94 |
0.94 |
3 |
B5H11 | Pentaborane(11) | 10.70 |
-0.16 |
-0.29 |
- |
0.87 |
- |
1.32 |
1.32 |
1 |
B6H10 | Hexaborane(10) | 9.40 |
0.44 |
0.00 |
- |
2.05 |
- |
1.54 |
1.54 |
1 |
B10H14 | Decaborane(14) | 9.88 |
0.67 |
0.34 |
- |
1.98 |
- |
1.41 |
1.41 |
1 |
CH4 | Methane | 13.60 |
0.13 |
0.08 |
-0.38 |
0.04 |
-0.29 |
0.27 |
0.27 |
4 |
C2H2 | Acetylene | 11.40 |
0.22 |
0.19 |
-0.03 |
0.21 |
0.10 |
-0.39 |
-0.39 |
1 |
C2H4 | Ethylene | 10.51 |
0.24 |
0.17 |
-0.13 |
0.13 |
0.04 |
-0.33 |
-0.33 |
1 |
C2H6 | Ethane | 12.00 |
-0.03 |
-0.08 |
-0.34 |
-0.02 |
-0.23 |
0.70 |
0.70 |
1 |
BeC2H6 | Dimethylberyllium | 10.67 |
0.78 |
0.26 |
- |
0.47 |
-0.57 |
0.10 |
0.10 |
5 |
C3 | Carbon, trimer | 11.10 |
-0.17 |
-0.39 |
0.07 |
0.65 |
0.23 |
-0.06 |
-0.06 |
1 |
C3H4 | Allene | 10.07 |
0.33 |
0.30 |
-0.08 |
0.11 |
0.07 |
-0.05 |
-0.05 |
1 |
C3H4 | Cyclopropene | 9.86 |
0.31 |
0.22 |
-0.16 |
0.01 |
-0.04 |
0.03 |
0.03 |
6 |
C3H4 | Propyne | 10.37 |
0.39 |
0.36 |
0.29 |
0.53 |
0.37 |
0.35 |
0.35 |
4 |
C3H6 | Cyclopropane | 11.00 |
0.59 |
0.41 |
0.30 |
0.78 |
0.48 |
0.43 |
0.43 |
4 |
C3H6 | Propene | 9.88 |
0.24 |
0.16 |
-0.03 |
0.23 |
0.11 |
0.08 |
0.08 |
7 |
C3H8 | Propane | 11.50 |
-0.11 |
-0.16 |
-0.31 |
0.01 |
-0.18 |
0.83 |
0.83 |
8 |
C4H2 | Diacetylene | 10.17 |
0.36 |
0.41 |
0.16 |
0.30 |
0.20 |
-0.19 |
-0.19 |
1 |
C4H4 | CH2=C=C=CH2 | 9.10 |
0.55 |
0.52 |
0.10 |
0.24 |
0.24 |
-0.09 |
-0.09 |
1 |
C4H6 | 1,2-Butadiene | 9.15 |
0.64 |
0.57 |
0.38 |
0.57 |
0.52 |
0.69 |
0.69 |
1 |
C4H6 | 1,3-Butadiene | 9.08 |
0.53 |
0.50 |
0.16 |
0.39 |
0.25 |
0.06 |
0.06 |
4 |
C4H6 | 1-Butyne | 10.20 |
0.43 |
0.42 |
0.34 |
0.57 |
0.43 |
0.48 |
0.48 |
1 |
C4H6 | 2-Butyne | 9.60 |
0.45 |
0.42 |
0.52 |
0.74 |
0.57 |
0.87 |
0.87 |
1 |
C4H6 | Cyclobutene | 9.43 |
0.50 |
0.38 |
0.14 |
0.39 |
0.29 |
0.34 |
0.34 |
1 |
C4H8 | 1-Butene | 9.70 |
0.33 |
0.27 |
0.08 |
0.33 |
0.23 |
0.24 |
0.24 |
1 |
C4H8 | Cyclobutane | 10.70 |
0.37 |
0.32 |
0.05 |
0.32 |
0.29 |
1.10 |
1.10 |
1 |
C4H10 | Isobutane | 11.40 |
-0.12 |
-0.19 |
-0.15 |
0.19 |
-0.11 |
0.72 |
0.72 |
8 |
C4H10 | n-Butane, trans | 11.20 |
-0.03 |
-0.07 |
-0.17 |
0.15 |
-0.03 |
1.01 |
1.01 |
1 |
BeC4H10 | Diethylberyllium | 9.46 |
0.84 |
0.59 |
- |
0.88 |
0.12 |
0.96 |
0.96 |
5 |
C5H6 | Cyclopentadiene | 8.57 |
0.74 |
0.63 |
0.42 |
0.66 |
0.51 |
0.47 |
0.47 |
1 |
C5H8 | Cyclopentene | 9.18 |
0.32 |
0.25 |
0.12 |
0.35 |
0.26 |
0.54 |
0.54 |
1 |
C5H10 | Cyclopentane | 10.50 |
0.52 |
0.51 |
0.31 |
0.58 |
0.47 |
1.56 |
1.56 |
1 |
C5H12 | n-Pentane | 10.30 |
0.78 |
0.74 |
0.67 |
0.99 |
0.81 |
1.85 |
1.85 |
1 |
C5H12 | Neopentane | 11.30 |
0.08 |
0.04 |
0.24 |
0.76 |
0.23 |
0.82 |
0.82 |
8 |
BeC5H6 | Cyclopentadienylberyllium hydride | 9.64 |
0.25 |
-0.06 |
- |
-0.57 |
-0.12 |
0.23 |
0.23 |
9 |
C6H6 | Benzene | 9.25 |
0.57 |
0.39 |
0.18 |
0.50 |
0.40 |
0.14 |
0.14 |
1 |
C6H10 | Cyclohexene | 10.30 |
-0.81 |
-0.90 |
-0.94 |
-0.71 |
-0.81 |
-0.55 |
-0.55 |
1 |
C6H12 | Cyclohexane | 10.30 |
0.51 |
0.48 |
0.57 |
0.99 |
0.64 |
1.44 |
1.44 |
1 |
C7H8 | Cycloheptatriene | 8.50 |
0.51 |
0.39 |
0.37 |
0.46 |
0.25 |
0.22 |
0.22 |
1 |
C7H8 | Toluene | 8.82 |
0.61 |
0.42 |
0.32 |
0.62 |
0.51 |
0.46 |
0.46 |
4 |
C8H10 | Ethylbenzene | 8.80 |
0.65 |
0.47 |
0.39 |
0.72 |
0.58 |
0.48 |
0.48 |
1 |
C8H14 | Bicyclo(2.2.2)-octane | 9.45 |
0.93 |
0.89 |
1.07 |
1.49 |
1.11 |
1.95 |
1.95 |
1 |
C10H8 | Naphthalene | 8.15 |
0.80 |
0.73 |
0.45 |
0.69 |
0.56 |
0.42 |
0.42 |
1 |
C10H16 | Adamantane | 9.60 |
0.60 |
0.57 |
0.80 |
1.25 |
0.83 |
1.67 |
1.67 |
1 |
C14H10 | Anthracene | 8.16 |
0.23 |
0.21 |
-0.12 |
0.09 |
-0.04 |
-0.11 |
-0.11 |
1 |
NH3 | Ammonia | 10.85 |
-0.70 |
-0.75 |
-1.02 |
-1.16 |
-0.44 |
0.34 |
0.34 |
4 |
CNH | Hydrogen cyanide | 13.60 |
0.20 |
-0.47 |
0.06 |
-1.00 |
0.08 |
-0.19 |
-0.19 |
4 |
CNH5 | Methylamine | 9.60 |
-0.12 |
-0.18 |
-0.26 |
-0.20 |
0.16 |
0.96 |
0.96 |
1 |
C2NH3 | Acetonitrile | 12.21 |
0.56 |
0.56 |
0.52 |
0.12 |
0.25 |
0.58 |
0.58 |
1 |
C2NH3 | Methyl isocyanide | 11.32 |
0.28 |
0.17 |
0.55 |
0.38 |
0.66 |
0.92 |
0.92 |
1 |
C2NH5 | Ethyleneimine (Azirane) | 9.90 |
0.27 |
0.07 |
0.17 |
0.02 |
0.42 |
0.78 |
0.78 |
1 |
C2NH7 | Dimethylamine | 8.93 |
0.15 |
0.03 |
0.24 |
0.29 |
0.47 |
1.12 |
1.12 |
10 |
C2NH7 | Ethylamine | 9.50 |
0.02 |
-0.04 |
-0.02 |
0.00 |
0.39 |
1.00 |
1.00 |
1 |
C3NH | CH.C.CN | 11.75 |
0.20 |
0.24 |
0.04 |
-0.17 |
-0.10 |
-0.40 |
-0.40 |
1 |
C3NH3 | Acrylonitrile | 10.91 |
0.37 |
0.34 |
0.00 |
-0.03 |
-0.05 |
-0.30 |
-0.30 |
1 |
C3NH5 | Ethyl cyanide | 11.90 |
0.38 |
0.40 |
0.18 |
0.11 |
0.09 |
0.69 |
0.69 |
1 |
C3NH9 | Trimethylamine | 8.54 |
0.28 |
0.12 |
0.60 |
0.53 |
0.58 |
1.05 |
1.05 |
10 |
C4NH5 | Pyrrole | 8.21 |
0.81 |
0.69 |
0.36 |
0.72 |
0.45 |
0.35 |
0.35 |
1 |
C5NH5 | Pyridine | 9.67 |
0.57 |
0.43 |
0.14 |
0.43 |
0.26 |
0.02 |
0.02 |
1 |
C6NH7 | Aniline | 7.70 |
0.62 |
0.52 |
0.37 |
0.37 |
0.51 |
0.51 |
0.51 |
1 |
C7NH5 | Phenyl cyanide | 9.70 |
0.63 |
0.48 |
0.24 |
0.40 |
0.32 |
0.11 |
0.11 |
1 |
N2 | Nitrogen | 15.60 |
-1.94 |
-2.74 |
-2.29 |
-1.80 |
-1.28 |
-0.73 |
-0.73 |
1 |
CN2H2 | Diazomethane | 9.00 |
0.54 |
0.53 |
0.03 |
0.22 |
-0.18 |
-0.33 |
-0.33 |
1 |
CN2H6 | Methylhydrazine | 9.30 |
-0.55 |
-0.72 |
-0.69 |
-0.37 |
-0.35 |
0.36 |
0.36 |
1 |
C2N2 | Cyanogen | 13.36 |
0.43 |
0.22 |
0.51 |
-0.49 |
-0.05 |
-0.16 |
-0.16 |
1 |
CN3H3 | Methyl Azide | 9.81 |
0.11 |
0.13 |
0.08 |
0.15 |
-0.22 |
0.11 |
0.11 |
1 |
H2O | Water | 12.62 |
-0.51 |
-0.71 |
-0.36 |
-0.30 |
-0.16 |
-0.43 |
-0.43 |
4 |
Li2O | Lithium oxide (Li2O) | 6.20 |
1.61 |
1.85 |
- |
3.00 |
1.55 |
2.90 |
3.01 |
1 |
CO | Carbon monoxide | 14.01 |
-1.68 |
-1.99 |
-0.99 |
-0.98 |
-0.70 |
-0.58 |
-0.58 |
1 |
CH2O | Formaldehyde | 10.10 |
0.25 |
0.10 |
0.46 |
0.53 |
0.68 |
0.94 |
0.94 |
1 |
CH4O | Methanol | 10.96 |
-0.23 |
-0.43 |
0.00 |
0.17 |
0.17 |
0.46 |
0.46 |
1 |
BCH3O | BH3CO | 11.92 |
-0.29 |
-0.18 |
- |
0.22 |
- |
0.68 |
0.68 |
11 |
C2H2O | Ketene | 9.64 |
0.25 |
0.22 |
-0.16 |
-0.18 |
-0.04 |
-0.35 |
-0.35 |
1 |
C2H4O | Acetaldehyde | 10.21 |
0.09 |
0.03 |
0.36 |
0.50 |
0.51 |
0.67 |
0.67 |
1 |
C2H4O | Ethylene oxide | 10.57 |
-0.02 |
-0.30 |
0.49 |
0.77 |
0.76 |
0.92 |
0.92 |
4 |
C2H6O | Dimethyl ether | 10.04 |
-0.09 |
-0.28 |
0.41 |
0.65 |
0.57 |
1.00 |
1.00 |
1 |
C2H6O | Ethanol | 10.60 |
-0.07 |
-0.21 |
0.09 |
0.30 |
0.27 |
0.70 |
0.70 |
1 |
C3H4O | Acrolein | 10.11 |
0.16 |
0.08 |
0.41 |
0.57 |
0.58 |
0.53 |
0.53 |
1 |
C3H6O | Acetone | 9.72 |
0.52 |
0.54 |
0.85 |
1.05 |
0.95 |
1.03 |
1.03 |
1 |
C3H6O | Propanal | 10.00 |
0.19 |
0.10 |
0.44 |
0.62 |
0.59 |
0.82 |
0.82 |
1 |
C4H4O | Furan | 8.88 |
0.67 |
0.66 |
0.34 |
0.50 |
0.44 |
0.26 |
0.26 |
1 |
C4H8O | Butanal | 9.83 |
0.35 |
0.27 |
0.61 |
0.80 |
0.76 |
0.97 |
0.97 |
1 |
C4H10O | Diethyl ether | 9.60 |
0.13 |
-0.01 |
0.61 |
0.88 |
0.79 |
1.31 |
1.31 |
1 |
C7H6O | Benzaldehyde | 9.70 |
0.47 |
0.36 |
0.07 |
0.35 |
0.30 |
0.04 |
0.04 |
1 |
C7H8O | Anisole | 8.40 |
0.57 |
0.43 |
0.43 |
0.71 |
0.61 |
0.44 |
0.44 |
1 |
CNHO | Hydrogen isocyanate | 11.60 |
-0.41 |
-0.37 |
-0.37 |
-1.01 |
-0.36 |
-0.50 |
-0.50 |
1 |
CO2 | Carbon dioxide | 13.78 |
-1.02 |
-0.79 |
-0.87 |
-1.04 |
-0.57 |
-0.99 |
-0.99 |
4 |
CH2O2 | Formic acid | 11.51 |
0.02 |
0.07 |
0.14 |
0.05 |
0.31 |
0.23 |
0.23 |
1 |
C2H2O2 | trans Glyoxal | 10.59 |
-0.32 |
-0.50 |
-0.15 |
-0.02 |
0.07 |
0.16 |
0.16 |
1 |
C2H4O2 | Acetic acid | 10.80 |
0.51 |
0.62 |
0.68 |
0.64 |
0.83 |
0.77 |
0.77 |
1 |
C2H4O2 | Methyl formate | 11.02 |
0.11 |
0.17 |
0.36 |
0.33 |
0.55 |
0.59 |
0.59 |
12 |
C2H6O2 | Dimethyl peroxide | 10.60 |
-1.24 |
-1.60 |
-0.47 |
0.18 |
-0.36 |
-0.03 |
-0.03 |
1 |
C3O2 | Carbon suboxide | 10.60 |
0.08 |
0.19 |
-0.21 |
-0.38 |
-0.10 |
-0.53 |
-0.53 |
1 |
C3H4O2 | beta-Propiolactone | 10.60 |
0.44 |
0.59 |
0.63 |
0.69 |
0.77 |
0.80 |
0.80 |
1 |
C3H6O2 | Methyl acetate | 10.60 |
0.35 |
0.47 |
0.65 |
0.67 |
0.81 |
0.86 |
0.86 |
1 |
C3H6O2 | Propionic acid | 10.50 |
0.68 |
0.77 |
0.86 |
0.85 |
1.00 |
1.02 |
1.02 |
1 |
C5H8O2 | Acetylacetone | 9.15 |
1.20 |
1.26 |
1.45 |
1.68 |
1.54 |
1.62 |
1.62 |
1 |
C7H6O2 | Benzoic acid | 9.80 |
0.46 |
0.39 |
0.06 |
0.33 |
0.28 |
-0.04 |
-0.04 |
1 |
CNH3O2 | Methyl nitrite | 11.00 |
-0.58 |
-0.85 |
-0.05 |
-0.36 |
0.19 |
0.41 |
0.41 |
1 |
CNH3O2 | Nitromethane | 11.30 |
-0.06 |
0.12 |
0.42 |
0.88 |
0.68 |
0.24 |
0.24 |
1 |
C3NH7O2 | Alanine | 8.90 |
1.07 |
1.13 |
1.03 |
0.98 |
1.47 |
1.92 |
1.92 |
1 |
C6NH5O2 | Nitrobenzene | 9.90 |
0.83 |
0.72 |
0.42 |
0.70 |
0.66 |
0.41 |
0.41 |
1 |
O3 | Ozone | 12.75 |
-0.11 |
-1.22 |
-0.19 |
-0.06 |
0.35 |
-0.04 |
-0.04 |
5 |
C4H2O3 | Maleic anhydride | 10.84 |
0.70 |
0.84 |
1.04 |
0.87 |
1.18 |
0.86 |
0.86 |
1 |
C7H6O3 | o-Salicylic acid | 9.80 |
-0.19 |
-0.21 |
-0.55 |
-0.34 |
-0.33 |
-0.53 |
-0.53 |
1 |
C2H2O4 | Oxalic acid | 11.20 |
0.05 |
0.11 |
0.37 |
0.40 |
0.57 |
0.47 |
0.47 |
1 |
N2O4 | Dinitrogen tetroxide | 11.40 |
-0.19 |
-0.22 |
-0.25 |
0.21 |
-0.18 |
0.65 |
0.65 |
1 |
N2O5 | Dinitrogen pentoxide | 12.30 |
0.04 |
0.30 |
0.92 |
0.08 |
1.32 |
0.88 |
0.88 |
1 |
HF | Hydrogen fluoride | 16.06 |
-0.26 |
-0.24 |
-0.44 |
0.08 |
-1.97 |
-1.24 |
-1.24 |
13 |
LiF | Lithium fluoride | 11.30 |
0.09 |
1.10 |
- |
1.86 |
-0.67 |
0.33 |
0.66 |
14 |
CH3F | Fluoromethane | 13.31 |
-0.14 |
-0.04 |
-0.79 |
-0.39 |
-1.21 |
-0.26 |
-0.26 |
15 |
C2HF | Fluoroacetylene | 11.30 |
0.34 |
0.29 |
0.04 |
0.26 |
-0.15 |
-0.24 |
-0.24 |
1 |
C2H3F | Fluoroethylene | 10.58 |
0.26 |
0.23 |
-0.29 |
0.02 |
-0.34 |
-0.41 |
-0.41 |
1 |
C2H5F | Fluoroethane | 12.43 |
-0.32 |
-0.26 |
-0.71 |
-0.36 |
-0.86 |
0.18 |
0.18 |
1 |
C3H7F | 2-Fluoropropane | 11.08 |
0.86 |
0.88 |
0.65 |
1.03 |
0.44 |
1.26 |
1.26 |
1 |
C6H5F | Fluorobenzene | 9.19 |
0.75 |
0.59 |
0.27 |
0.62 |
0.36 |
0.28 |
0.28 |
1 |
NOF | Nitrosyl fluoride | 12.94 |
-1.13 |
-1.53 |
-0.44 |
-1.39 |
-0.42 |
-0.01 |
-0.01 |
16 |
C7H5O2F | p-Fluorobenzoic acid | 9.90 |
0.44 |
0.38 |
-0.04 |
0.27 |
0.05 |
-0.07 |
-0.07 |
1 |
NO2F | Fluorine nitrite | 13.51 |
-0.77 |
-0.67 |
-0.40 |
-0.14 |
-0.12 |
-0.52 |
-0.52 |
16 |
BeF2 | Beryllium difluoride | 14.50 |
0.70 |
0.38 |
- |
1.10 |
-1.34 |
-0.06 |
-0.06 |
1 |
CH2F2 | Difluoromethane | 13.17 |
0.02 |
0.19 |
-0.68 |
-0.31 |
-1.14 |
-0.08 |
-0.08 |
15 |
C2F2 | Difluoroacetylene | 11.20 |
0.44 |
0.34 |
0.16 |
0.34 |
-0.27 |
-0.03 |
-0.03 |
1 |
C2H2F2 | gem-Difluoroethylene | 10.72 |
0.08 |
0.07 |
-0.55 |
-0.19 |
-0.73 |
-0.54 |
-0.54 |
1 |
C2H4F2 | 1,1-Difluoroethane | 12.80 |
0.05 |
0.15 |
-0.39 |
0.02 |
-0.87 |
-0.07 |
-0.07 |
1 |
N2F2 | trans-Difluorodiazene | 13.40 |
-1.26 |
-1.87 |
-1.24 |
-1.49 |
-1.15 |
-0.40 |
-0.40 |
17 |
OF2 | Difluorine oxide | 13.26 |
-1.39 |
-2.06 |
-0.15 |
0.21 |
-0.36 |
0.26 |
0.26 |
17 |
BF3 | Boron trifluoride | 15.70 |
-0.83 |
-0.44 |
- |
1.54 |
- |
0.53 |
0.53 |
1 |
CHF3 | Trifluoromethane | 14.80 |
-0.34 |
-0.27 |
-0.57 |
-0.44 |
-1.48 |
-0.22 |
-0.22 |
1 |
C2HF3 | Trifluoroethylene | 10.54 |
0.44 |
0.41 |
-0.15 |
0.14 |
-0.45 |
-0.08 |
-0.08 |
1 |
C2H3F3 | 1,1,1-Trifluoroethane | 13.80 |
0.27 |
0.32 |
0.14 |
0.58 |
-0.68 |
0.21 |
0.21 |
1 |
C7H5F3 | Trifluoromethylbenzene | 9.68 |
0.78 |
0.62 |
0.41 |
0.66 |
0.57 |
0.39 |
0.39 |
1 |
NF3 | Nitrogen trifluoride | 13.73 |
-0.33 |
-0.91 |
-0.16 |
-1.49 |
-0.55 |
0.20 |
0.20 |
1 |
C2HO2F3 | Trifluoroacetic acid | 12.00 |
0.21 |
0.27 |
0.55 |
0.47 |
0.49 |
0.73 |
0.73 |
1 |
CF4 | Carbon tetrafluoride | 16.23 |
-0.14 |
-0.19 |
0.65 |
0.56 |
-0.91 |
0.58 |
0.58 |
1 |
C2F4 | Tetrafluoroethylene | 10.50 |
0.59 |
0.51 |
0.09 |
0.31 |
-0.31 |
0.24 |
0.24 |
1 |
N2F4 | Tetrafluorohydrazine | 12.00 |
0.82 |
0.08 |
0.54 |
-0.03 |
0.47 |
1.19 |
1.19 |
1 |
C6HF5 | Pentafluorobenzene | 9.75 |
0.99 |
0.83 |
0.53 |
0.80 |
0.32 |
0.65 |
0.65 |
1 |
C2F6 | Hexafluoroethane | 14.60 |
-0.34 |
-0.24 |
-0.36 |
-0.12 |
-1.36 |
-0.10 |
-0.10 |
1 |
C6F6 | Hexafluorobenzene | 10.90 |
0.14 |
-0.02 |
-0.25 |
-0.05 |
-0.53 |
-0.13 |
-0.13 |
1 |
C3OF6 | Perfluoroacetone | 12.10 |
0.07 |
-0.04 |
0.54 |
0.61 |
0.24 |
0.90 |
0.90 |
1 |
NaBO2 | NaBO2 | 9.20 |
0.50 |
0.40 |
- |
0.20 |
- |
0.55 |
0.44 |
14 |
MgC10H10 | Dicyclopentadienyl magnesium | 11.00 |
-2.20 |
-2.39 |
- |
-2.64 |
-2.67 |
-2.22 |
-2.79 |
1 |
MgF2 | Magnesium difluoride | 13.30 |
0.06 |
-0.47 |
- |
0.58 |
-1.31 |
0.36 |
-0.55 |
14 |
AlC3H9 | Trimethylaluminum | 9.76 |
0.34 |
0.55 |
- |
0.36 |
0.56 |
0.82 |
0.92 |
18 |
SiC2H6 | Vinylsilane | 10.40 |
0.31 |
0.08 |
- |
-0.39 |
0.00 |
0.35 |
-0.17 |
1 |
SiC2H8 | Dimethylsilane | 11.20 |
0.31 |
-0.57 |
- |
-0.55 |
-0.03 |
0.76 |
0.27 |
1 |
SiC2H8 | Ethylsilane | 10.18 |
0.75 |
0.17 |
- |
0.45 |
0.89 |
1.66 |
0.96 |
14 |
SiC3H10 | Trimethylsilane | 10.70 |
0.53 |
-0.44 |
- |
-0.20 |
0.24 |
1.04 |
0.70 |
1 |
SiC4H12 | Tetramethylsilane | 9.80 |
1.18 |
0.13 |
- |
0.62 |
1.12 |
1.74 |
1.54 |
1 |
SiH2F2 | Difluorosilane | 12.85 |
0.29 |
-1.29 |
- |
-2.03 |
-1.23 |
1.23 |
-0.63 |
19 |
SiF4 | Silicon tetrafluoride | 15.81 |
-0.10 |
-0.46 |
- |
-0.62 |
-1.09 |
0.84 |
0.02 |
20 |
Si2C6NH19 | Hexamethyldisilazane | 8.66 |
0.06 |
0.48 |
- |
-0.32 |
0.83 |
1.94 |
1.03 |
21 |
PH3 | Phosphine | 9.98 |
1.21 |
-0.25 |
0.01 |
-1.31 |
0.44 |
-0.51 |
1.36 |
22 |
CPH | Methinophosphine | 10.79 |
1.81 |
0.33 |
-0.10 |
-0.05 |
0.43 |
-0.31 |
0.44 |
1 |
CPH5 | Methylphosphine | 9.72 |
0.55 |
-0.41 |
-0.23 |
-1.06 |
0.10 |
-0.59 |
1.07 |
1 |
C2PH7 | Dimethylphosphine | 9.10 |
0.44 |
-0.16 |
-0.01 |
-0.43 |
0.21 |
-0.35 |
1.14 |
1 |
C3PH9 | Trimethylphosphine | 8.60 |
0.41 |
0.06 |
0.26 |
0.22 |
0.33 |
-0.13 |
1.27 |
14 |
C3PH9O3 | Trimethyl phosphite | 9.00 |
0.34 |
0.61 |
0.44 |
0.55 |
1.01 |
-0.26 |
1.52 |
1 |
PF3 | Phosphorus trifluoride | 9.71 |
1.74 |
1.79 |
0.66 |
0.99 |
0.73 |
0.97 |
3.42 |
22 |
POF3 | Phosphorus oxyfluoride | 12.77 |
-1.14 |
0.28 |
-0.21 |
-0.72 |
-0.04 |
1.99 |
0.40 |
1 |
H2S | Hydrogen sulfide (H2S) | 10.43 |
-1.06 |
-0.99 |
-0.63 |
-0.80 |
-0.94 |
-1.30 |
-0.43 |
14 |
CS | Carbon sulfide | 11.30 |
-0.59 |
-0.70 |
-0.33 |
-0.70 |
-0.88 |
-0.48 |
-0.21 |
1 |
CH2S | Thioformaldehyde | 9.34 |
-0.57 |
-0.45 |
-0.32 |
-0.28 |
-0.67 |
-0.53 |
0.12 |
23 |
CH4S | Thiomethanol | 9.44 |
-0.58 |
-0.52 |
-0.15 |
-0.23 |
-0.51 |
-0.50 |
0.33 |
14 |
C2H2S | Thioketene, H2CCS | 8.89 |
-0.11 |
0.05 |
-0.22 |
-0.08 |
-0.50 |
-0.61 |
-0.09 |
24 |
C2H4S | Thiirane | 8.87 |
0.06 |
0.15 |
0.37 |
0.36 |
0.00 |
0.04 |
0.79 |
14 |
C2H6S | Dimethyl thioether | 8.65 |
-0.23 |
-0.19 |
0.21 |
0.23 |
-0.17 |
0.13 |
0.93 |
14 |
C2H6S | Thioethanol | 9.21 |
-0.37 |
-0.31 |
0.05 |
-0.02 |
-0.30 |
-0.30 |
0.52 |
25 |
C3H6S | Thietane | 8.65 |
-0.06 |
0.02 |
0.27 |
0.30 |
-0.06 |
0.11 |
0.88 |
26 |
C3H8S | 1-Propanthiol | 9.19 |
-0.34 |
-0.27 |
0.08 |
0.00 |
-0.29 |
-0.29 |
0.54 |
1 |
C3H8S | Isopropanthiol | 9.14 |
-0.32 |
-0.24 |
0.13 |
0.09 |
-0.23 |
-0.26 |
0.57 |
1 |
C4H4S | Thiophene | 8.95 |
0.09 |
0.10 |
0.17 |
0.59 |
0.27 |
-0.04 |
0.55 |
14 |
C4H8S | Tetrahydrothiophene | 8.60 |
-0.21 |
-0.14 |
0.18 |
0.19 |
-0.22 |
0.08 |
0.85 |
1 |
C4H10S | Butanethiol | 9.15 |
-0.31 |
-0.24 |
0.12 |
0.04 |
-0.25 |
-0.25 |
0.58 |
1 |
C6H6S | Thiophenol | 8.47 |
0.21 |
0.24 |
0.24 |
0.31 |
-0.04 |
-0.13 |
0.36 |
26 |
NS | Sulfur nitride | 8.87 |
0.09 |
1.72 |
0.28 |
0.69 |
0.13 |
-0.09 |
0.64 |
1 |
CNHS | Hydrogen isothiocyanate | 9.94 |
-0.72 |
-0.62 |
-0.62 |
-0.56 |
-0.47 |
-0.74 |
-0.23 |
1 |
C2NH3S | Methyl isothiocyanate | 9.37 |
-0.49 |
-0.37 |
-0.27 |
-0.20 |
-0.22 |
-0.34 |
0.09 |
1 |
C2NH3S | Methyl thiocyanate | 9.96 |
-0.59 |
-0.49 |
-0.34 |
-0.30 |
-0.75 |
-0.66 |
0.30 |
1 |
CSO | Carbon oxysulfide | 11.20 |
-1.01 |
-0.81 |
-0.73 |
-0.49 |
-0.43 |
-1.19 |
-0.69 |
1 |
C2H4SO | Thiolacetic acid | 9.70 |
-0.02 |
0.16 |
0.43 |
0.35 |
0.32 |
-0.04 |
0.83 |
1 |
C2H6SO | Dimethyl sulfoxide | 9.01 |
-0.39 |
-0.65 |
0.08 |
0.35 |
0.52 |
0.14 |
0.79 |
1 |
SO2 | Sulfur dioxide | 12.30 |
-2.22 |
-2.50 |
-2.02 |
-1.75 |
-1.81 |
-1.63 |
-0.44 |
14 |
SO3 | Sulfur trioxide | 11.00 |
1.21 |
1.23 |
2.91 |
1.91 |
3.26 |
2.84 |
2.16 |
14 |
SF | Sulfur fluoride | 10.00 |
-0.52 |
-0.22 |
-0.05 |
0.20 |
-0.37 |
-0.49 |
0.38 |
1 |
SF2 | Sulfur difluoride | 10.20 |
-0.87 |
-0.68 |
-0.43 |
-0.38 |
-1.21 |
-0.69 |
0.54 |
1 |
CSF2 | Thiocarbonyl difluoride | 10.46 |
-0.43 |
-0.33 |
-0.13 |
-0.09 |
-0.46 |
-0.57 |
0.15 |
1 |
SOF2 | Thionyl fluoride | 12.58 |
-2.14 |
-2.29 |
-1.84 |
-1.55 |
-1.79 |
-1.57 |
-0.13 |
1 |
SO2F2 | Sulfuryl fluoride | 13.04 |
-0.26 |
-0.08 |
1.08 |
0.06 |
1.38 |
1.40 |
0.71 |
1 |
SF4 | Sulfur tetrafluoride | 12.05 |
-1.71 |
-1.67 |
-2.04 |
-1.95 |
-1.81 |
-1.44 |
0.94 |
1 |
SF6 | Sulfur hexafluoride | 15.70 |
0.04 |
0.12 |
2.25 |
0.69 |
0.46 |
2.15 |
0.68 |
1 |
PS | Phosphorus sulfide | 9.00 |
-0.77 |
0.77 |
-0.09 |
-0.62 |
0.14 |
-0.91 |
0.04 |
1 |
H2S2 | Hydrogen disulfide | 10.01 |
-0.62 |
-0.47 |
-0.28 |
-0.12 |
-0.41 |
-0.55 |
0.22 |
27 |
CS2 | Carbon disulfide | 10.08 |
-0.98 |
-0.72 |
-0.80 |
-0.25 |
-0.70 |
-1.24 |
-0.42 |
14 |
C2H6S2 | 2,3-Dithiabutane | 8.71 |
0.08 |
0.17 |
0.71 |
0.66 |
0.38 |
0.43 |
1.08 |
14 |
C2H6S2 | Ethanedithiol-1,2 | 9.30 |
-0.27 |
-0.17 |
0.14 |
0.02 |
-0.29 |
-0.26 |
0.54 |
26 |
C2N2S2 | S2(CN)2 | 11.05 |
-0.78 |
-0.64 |
-0.27 |
-0.48 |
-0.70 |
-0.88 |
0.18 |
1 |
S2F2 | FSSF | 10.68 |
-1.03 |
-0.75 |
-0.20 |
-0.19 |
-0.76 |
-0.47 |
0.49 |
1 |
C3H4S3 | 1,3-Dithiolan-2-thione | 8.40 |
0.34 |
0.45 |
0.50 |
0.85 |
0.44 |
0.25 |
1.05 |
1 |
S8 | S8 | 9.04 |
-0.15 |
-0.07 |
0.91 |
0.04 |
0.26 |
0.45 |
1.51 |
14 |
HCl | Hydrogen chloride | 12.75 |
-1.02 |
-1.16 |
-0.72 |
-1.69 |
-0.42 |
-1.41 |
0.25 |
13 |
LiCl | Lithium chloride | 9.57 |
0.26 |
0.36 |
- |
0.11 |
0.35 |
1.85 |
1.41 |
1 |
CH3Cl | Methyl chloride | 11.30 |
-0.35 |
-0.60 |
-0.22 |
-0.82 |
0.04 |
-0.38 |
0.94 |
1 |
C7H5ClO | Benzoyl chloride | 9.90 |
0.68 |
0.54 |
0.27 |
0.39 |
0.34 |
0.11 |
0.12 |
1 |
NClO | Nitrosyl chloride | 10.90 |
0.12 |
-0.30 |
0.49 |
-0.31 |
0.65 |
0.53 |
1.06 |
1 |
NClO2 | Nitryl chloride | 11.40 |
0.47 |
0.58 |
1.01 |
1.02 |
1.54 |
0.91 |
1.61 |
1 |
ClF | Chlorine fluoride | 12.02 |
-0.29 |
-0.52 |
-0.18 |
-0.89 |
0.37 |
-0.53 |
1.35 |
28 |
BeClF | Beryllium chloride fluoride | 13.00 |
-1.18 |
-1.07 |
- |
-1.56 |
-0.43 |
-1.23 |
0.06 |
1 |
CH2ClF | Fluorochloromethane | 11.74 |
-0.43 |
-0.61 |
-0.37 |
-0.89 |
-0.16 |
-0.45 |
0.80 |
1 |
CHClF2 | Difluorochloromethane | 12.60 |
-0.76 |
-0.89 |
-0.65 |
-1.24 |
-0.31 |
-0.76 |
0.63 |
1 |
CClF3 | Trifluorochloromethane | 10.30 |
2.13 |
2.03 |
2.46 |
1.58 |
2.94 |
2.14 |
3.83 |
1 |
SClO2F | SO2ClF | 12.61 |
-0.18 |
-0.18 |
0.68 |
-0.17 |
0.85 |
0.98 |
0.86 |
1 |
Li2Cl2 | Lithium chloride, dimer | 10.20 |
0.31 |
0.54 |
- |
-0.42 |
0.20 |
1.92 |
1.24 |
1 |
BeCl2 | Beryllium dichloride | 12.50 |
-0.60 |
-0.91 |
- |
-0.97 |
-0.14 |
-1.19 |
0.38 |
1 |
CH2Cl2 | Dichloromethane | 11.30 |
-0.08 |
-0.38 |
0.04 |
-0.72 |
0.09 |
-0.18 |
1.19 |
1 |
CCl2O | Carbonyl chloride | 11.84 |
0.10 |
-0.09 |
0.11 |
-0.61 |
0.53 |
-0.02 |
0.86 |
1 |
CHCl2F | Fluorodichloromethane | 12.00 |
-0.27 |
-0.63 |
-0.36 |
-1.01 |
0.03 |
-0.36 |
0.96 |
1 |
CCl2F2 | Difluorodichloromethane | 12.30 |
-0.21 |
-0.56 |
-0.23 |
-0.97 |
0.21 |
-0.26 |
1.06 |
1 |
MgCl2 | Magnesium dichloride | 10.50 |
0.87 |
0.81 |
- |
0.47 |
1.10 |
1.17 |
1.63 |
1 |
SiH2Cl2 | Dichlorosilane | 11.70 |
0.06 |
-0.67 |
- |
-1.43 |
-0.14 |
0.46 |
0.82 |
19 |
SiC2H6Cl2 | Dichlorodimethylsilane | 10.79 |
0.39 |
-0.25 |
- |
-0.52 |
0.70 |
0.73 |
1.42 |
1 |
SCl2 | Sulfur dichloride | 9.70 |
0.04 |
-0.11 |
0.40 |
-0.10 |
-0.35 |
-0.19 |
1.00 |
1 |
SCl2O | Thionyl chloride | 11.10 |
-0.49 |
-0.70 |
0.26 |
-0.45 |
0.10 |
-0.24 |
1.25 |
1 |
SCl2O2 | Sulfuryl chloride | 12.40 |
0.05 |
-0.03 |
0.81 |
-0.08 |
1.04 |
0.99 |
1.09 |
1 |
S2Cl2 | ClSSCl | 9.40 |
0.52 |
0.44 |
1.15 |
0.56 |
0.58 |
0.57 |
1.66 |
1 |
BCl3 | Boron trichloride | 11.62 |
0.20 |
-0.11 |
- |
-1.23 |
- |
-0.31 |
1.48 |
1 |
CCl3 | Trichloromethyl | 8.28 |
1.25 |
0.89 |
1.27 |
0.59 |
1.23 |
0.86 |
2.05 |
1 |
CHCl3 | Chloroform | 11.48 |
0.14 |
-0.19 |
0.07 |
-0.64 |
0.29 |
-0.02 |
1.43 |
1 |
B3N3H3Cl3 | B3N3Cl3H3 | 10.55 |
0.06 |
0.16 |
- |
-0.88 |
- |
0.27 |
1.04 |
29 |
CCl3F | Fluorotrichloromethane | 11.90 |
0.15 |
-0.29 |
0.03 |
-0.74 |
0.55 |
0.00 |
1.39 |
1 |
AlCl3 | Aluminum trichloride | 12.01 |
-0.99 |
-0.53 |
- |
-0.61 |
0.48 |
-0.42 |
1.07 |
1 |
PCl3 | Phosphorus trichloride | 10.50 |
-0.25 |
0.05 |
0.06 |
-0.08 |
0.13 |
-0.45 |
1.67 |
1 |
PCl3O | Phosphorus oxychloride | 11.85 |
-1.02 |
0.33 |
1.36 |
0.44 |
1.27 |
0.75 |
0.93 |
1 |
LiAlCl4 | LiAlCl4 | 10.50 |
0.38 |
0.77 |
- |
0.25 |
1.03 |
-0.31 |
1.78 |
1 |
SiCl4 | Silicon tetrachloride | 11.79 |
0.20 |
-0.22 |
- |
-0.56 |
1.19 |
0.21 |
2.03 |
30 |
PCl5 | Phosphorus pentachloride | 10.80 |
-0.14 |
0.75 |
1.67 |
1.06 |
1.90 |
1.25 |
1.49 |
1 |
C2Cl6 | Hexachloroethane | 11.20 |
0.67 |
0.19 |
0.35 |
-0.36 |
0.98 |
0.38 |
1.88 |
1 |
KBO2 | KBO2 | 8.62 |
0.89 |
0.61 |
- |
0.29 |
- |
- |
-0.17 |
1 |
KCl | Potassium chloride | 8.44 |
0.82 |
-0.08 |
- |
0.03 |
0.36 |
- |
0.25 |
1 |
TiCl4 | Titanium tetrachloride | 11.70 |
-0.29 |
0.09 |
- |
- |
- |
- |
- |
1 |
ZnC2H6 | Dimethyl zinc | 9.40 |
-0.69 |
0.12 |
- |
0.88 |
0.34 |
0.67 |
1.14 |
1 |
ZnC4H10 | Diethyl zinc | 8.60 |
-0.33 |
0.36 |
- |
0.85 |
0.55 |
1.17 |
1.60 |
1 |
ZnCl2 | Zinc dichloride | 11.87 |
-0.58 |
-0.48 |
- |
-0.93 |
0.33 |
-0.71 |
0.93 |
31 |
GeH4 | Germane | 11.31 |
0.69 |
0.86 |
- |
1.02 |
0.19 |
- |
0.77 |
32 |
GeC4H12 | Tetramethylgermanium | 9.29 |
0.94 |
0.90 |
- |
1.54 |
1.68 |
- |
2.07 |
33 |
GeC7H18 | t-Butyltrimethylgermane | 8.98 |
0.11 |
0.12 |
- |
0.80 |
0.82 |
- |
1.66 |
33 |
GeC8H20 | Tetraethylgermanium | 9.30 |
0.21 |
0.26 |
- |
0.82 |
0.98 |
- |
1.67 |
1 |
GeO | Germanium oxide | 11.25 |
-2.55 |
-2.14 |
- |
-1.57 |
-1.85 |
- |
-1.99 |
1 |
GeF4 | Germanium tetrafluoride | 16.06 |
-2.63 |
-1.57 |
- |
-0.51 |
-1.48 |
- |
-0.68 |
1 |
GeC3H9Cl | Trimethylchlorogermane | 10.50 |
-0.26 |
-0.22 |
- |
-0.20 |
0.66 |
- |
1.27 |
34 |
GeCl4 | Germanium tetrachloride | 11.88 |
-0.24 |
0.14 |
- |
-0.57 |
1.15 |
- |
1.90 |
20 |
Ge2C6H18 | Hexamethyl digermane | 8.18 |
0.70 |
0.30 |
- |
1.42 |
1.75 |
- |
1.40 |
33 |
Ge3NH9 | Trigermylamine | 9.20 |
-0.95 |
-1.25 |
- |
-0.39 |
-0.12 |
- |
0.63 |
1 |
AsH3 | Arsine | 10.58 |
-1.04 |
-1.02 |
- |
-0.67 |
-0.05 |
- |
1.26 |
1 |
C3AsH9 | Trimethylarsine | 8.65 |
-0.22 |
-0.04 |
- |
0.63 |
0.63 |
- |
1.63 |
1 |
AsF3 | Arsenic trifluoride | 12.30 |
-1.27 |
-1.47 |
- |
-1.03 |
-1.81 |
- |
-1.00 |
1 |
AsCl3 | Arsenic trichloride | 10.55 |
0.25 |
0.07 |
- |
0.14 |
0.59 |
- |
1.23 |
1 |
As4O6 | Arsenic trioxide dimer | 10.01 |
-0.25 |
-0.83 |
- |
-0.61 |
-0.84 |
- |
-0.25 |
1 |
H2Se | Hydrogen selenide | 9.88 |
-1.59 |
-1.12 |
- |
-0.12 |
-2.11 |
- |
-1.07 |
1 |
C2H6Se | Dimethylselenium | 8.40 |
-0.52 |
-0.20 |
- |
0.61 |
-0.91 |
- |
0.34 |
1 |
C4H4Se | Selenophene | 8.78 |
-0.45 |
0.03 |
- |
0.72 |
-0.97 |
- |
-0.19 |
1 |
C4H8Se | Tetrahydroselenophene | 8.14 |
-0.31 |
-0.01 |
- |
0.77 |
-0.66 |
- |
0.51 |
1 |
SeCl2 | Selenium dichloride | 9.50 |
-0.62 |
-0.30 |
- |
0.05 |
-1.66 |
- |
-0.37 |
1 |
CSe2 | Carbon diselenide | 9.25 |
-1.38 |
-0.47 |
- |
0.50 |
-1.71 |
- |
-0.53 |
1 |
Se2Cl2 | ClSeSeCl | 9.81 |
-1.04 |
-0.62 |
- |
-0.27 |
-1.60 |
- |
-0.42 |
1 |
HBr | Hydrogen bromide | 11.71 |
-1.06 |
-0.57 |
- |
0.42 |
-0.25 |
-1.13 |
0.39 |
13 |
LiBr | Lithium bromide | 9.43 |
-0.46 |
-0.23 |
- |
3.15 |
-0.46 |
1.12 |
0.40 |
1 |
CH3Br | Bromomethane | 10.53 |
-0.32 |
0.08 |
- |
0.48 |
0.27 |
-0.23 |
1.03 |
1 |
C2H3Br | Bromoethylene | 9.90 |
0.06 |
0.32 |
- |
0.54 |
0.25 |
-0.21 |
0.35 |
1 |
C2H5Br | Bromoethane | 10.28 |
-0.16 |
0.19 |
- |
0.63 |
0.41 |
-0.04 |
1.20 |
1 |
C3H7Br | 1-Bromopropane | 10.18 |
-0.06 |
0.30 |
- |
0.75 |
0.51 |
0.05 |
1.29 |
1 |
C6H5Br | Bromobenzene | 9.25 |
0.35 |
0.40 |
- |
0.55 |
0.35 |
0.04 |
0.30 |
1 |
C2H3BrO | Acetyl bromide | 10.55 |
0.01 |
0.33 |
- |
0.64 |
0.63 |
0.11 |
0.88 |
30 |
CBrF3 | Bromotrifluoromethane | 12.10 |
-0.61 |
-0.10 |
- |
0.13 |
0.23 |
-0.54 |
1.15 |
1 |
NaBr | Sodium bromide | 8.31 |
0.85 |
0.09 |
- |
2.29 |
0.46 |
0.79 |
1.10 |
1 |
KBr | Potassium bromide | 7.85 |
0.97 |
0.05 |
- |
1.74 |
0.33 |
- |
0.20 |
1 |
GeC3H9Br | Trimethylbromogermane | 10.00 |
-0.25 |
0.03 |
- |
1.01 |
0.68 |
- |
1.15 |
34 |
Br2 | Bromine | 10.70 |
-0.20 |
0.01 |
- |
0.54 |
0.24 |
-0.37 |
0.96 |
1 |
Li2Br2 | Lithium bromide, dimer | 10.05 |
-0.69 |
-0.50 |
- |
2.78 |
-0.52 |
0.98 |
0.52 |
1 |
CH2Br2 | Dibromomethane | 10.50 |
-0.14 |
0.10 |
- |
0.09 |
0.46 |
-0.03 |
1.20 |
1 |
CBr2F2 | Difluorodibromomethane | 11.18 |
-0.18 |
-0.07 |
- |
-0.01 |
0.13 |
-0.08 |
1.10 |
1 |
C2Br2F4 | 1,2-Dibromotetrafluoroethane | 11.44 |
-0.15 |
0.08 |
- |
-0.33 |
0.05 |
-0.03 |
1.33 |
1 |
ZnBr2 | Zinc dibromide | 10.89 |
-0.58 |
0.18 |
- |
1.72 |
0.47 |
-0.41 |
0.87 |
1 |
SeBr2 | Selenium dibromide | 9.17 |
-0.41 |
-0.25 |
- |
0.88 |
-0.78 |
- |
0.13 |
1 |
CHBr3 | Bromoform | 10.50 |
0.07 |
0.25 |
- |
0.34 |
0.57 |
0.11 |
1.36 |
1 |
PBr3 | Phosphorus tribromide | 10.00 |
-0.30 |
-0.20 |
- |
0.85 |
0.60 |
0.02 |
1.44 |
1 |
GaBr3 | Gallium tribromide | 10.94 |
-0.02 |
0.32 |
- |
2.49 |
0.69 |
- |
1.06 |
1 |
RbCl | Rubidium chloride | 8.50 |
0.34 |
0.07 |
- |
-0.07 |
0.31 |
- |
0.84 |
1 |
RbBr | Rubidium bromide | 7.94 |
0.14 |
0.12 |
- |
1.64 |
0.13 |
- |
0.47 |
1 |
CdC2H6 | Dimethyl cadmium | 8.80 |
1.60 |
-0.20 |
- |
-0.05 |
- |
0.86 |
0.21 |
1 |
CdC4H10 | Diethyl cadmium | 8.20 |
1.14 |
-0.12 |
- |
0.24 |
- |
1.19 |
0.75 |
1 |
CdF2 | Cadmium difluoride | 13.18 |
0.77 |
-0.98 |
- |
-0.33 |
- |
-0.09 |
0.06 |
1 |
CdCl2 | Cadmium dichloride | 11.30 |
0.20 |
-0.23 |
- |
0.00 |
- |
-0.29 |
1.54 |
1 |
CdBr2 | Cadmium dibromide | 10.58 |
-0.02 |
-0.10 |
- |
1.31 |
- |
-0.19 |
0.31 |
1 |
InCl | Indium chloride | 9.71 |
-0.21 |
0.18 |
- |
0.23 |
0.49 |
- |
0.73 |
1 |
InBr3 | Indium tribromide | 10.30 |
0.44 |
1.09 |
- |
3.90 |
1.18 |
- |
1.63 |
1 |
SnH4 | Tin tetrahydride (stannane) | 9.20 |
2.19 |
2.11 |
- |
3.67 |
1.45 |
- |
3.54 |
35 |
SnC4H12 | Tetramethyltin | 8.90 |
1.64 |
1.33 |
- |
1.81 |
0.57 |
- |
2.01 |
1 |
SnC8H20 | Tetraethyltin | 8.90 |
0.89 |
0.52 |
- |
1.00 |
0.13 |
- |
1.58 |
1 |
SnF2 | Tin difluoride | 8.00 |
3.28 |
1.67 |
- |
2.26 |
0.69 |
- |
4.61 |
1 |
SnS | Tin sulfide | 9.40 |
-0.45 |
-0.30 |
- |
0.25 |
0.16 |
- |
0.63 |
1 |
SnC3H9Cl | Trimethyltin chloride | 9.88 |
0.60 |
0.61 |
- |
0.66 |
0.09 |
- |
1.21 |
36 |
SnCl2 | Tin dichloride | 10.10 |
0.48 |
-0.55 |
- |
0.19 |
-0.71 |
- |
1.62 |
37 |
SnCl4 | Tin tetrachloride | 11.90 |
0.06 |
0.35 |
- |
-0.18 |
0.50 |
- |
1.50 |
20 |
SnGeC6H18 | GeMe3-SnMe3 | 8.20 |
0.99 |
0.50 |
- |
1.44 |
0.42 |
- |
1.66 |
38 |
SnSe | Tin selenide | 9.00 |
-0.31 |
0.07 |
- |
0.43 |
-0.10 |
- |
0.48 |
1 |
SnC3H9Br | Trimethyltin bromide | 9.60 |
0.19 |
0.54 |
- |
1.75 |
0.16 |
- |
1.19 |
36 |
SnBr2 | Tin dibromide | 9.80 |
0.06 |
-0.65 |
- |
1.40 |
-0.53 |
- |
1.19 |
1 |
SnBr4 | Tin tetrabromide | 11.00 |
-0.02 |
0.50 |
- |
2.02 |
0.46 |
- |
1.30 |
30 |
SbH3 | Stibine | 9.51 |
0.64 |
-0.47 |
- |
1.19 |
-0.14 |
- |
0.82 |
1 |
C3SbH9 | Trimethylstibine | 8.48 |
0.49 |
0.20 |
- |
1.41 |
0.24 |
- |
1.33 |
1 |
C18SbH15 | Triphenylstibine | 8.08 |
0.95 |
0.71 |
- |
1.47 |
0.51 |
- |
1.06 |
1 |
SbF3 | Antimony trifluoride | 12.61 |
-0.28 |
-0.81 |
- |
1.32 |
-1.33 |
- |
-1.41 |
1 |
SbCl3 | Antimony trichloride | 10.70 |
0.42 |
-0.04 |
- |
0.45 |
0.48 |
- |
1.23 |
1 |
TeSe | Selenium telluride | 8.80 |
-0.90 |
-0.73 |
- |
0.38 |
-1.66 |
- |
0.36 |
1 |
SnTe | Tin telluride | 8.61 |
-0.54 |
-0.09 |
- |
-0.06 |
0.16 |
- |
0.96 |
1 |
HI | Hydrogen iodide | 10.39 |
-0.84 |
-0.20 |
-0.45 |
-0.42 |
0.52 |
-0.83 |
0.82 |
22 |
LiI | Lithium iodide | 8.44 |
0.39 |
-0.35 |
- |
0.38 |
-0.51 |
1.84 |
0.19 |
1 |
CH3I | Methyl iodide | 9.50 |
-0.48 |
0.38 |
0.00 |
-0.03 |
1.01 |
-0.12 |
1.35 |
1 |
C2H5I | Iodoethane | 9.34 |
-0.37 |
0.38 |
0.11 |
0.10 |
1.09 |
0.00 |
1.48 |
1 |
C3H7I | 1-Iodopropane | 9.27 |
-0.30 |
0.47 |
0.19 |
0.18 |
1.16 |
0.06 |
1.53 |
1 |
C3H7I | 2-Iodopropane | 9.40 |
-0.48 |
0.17 |
0.01 |
0.03 |
1.00 |
-0.10 |
1.39 |
1 |
C4H9I | 1-Butyl iodide | 9.20 |
-0.24 |
0.54 |
0.26 |
0.25 |
1.23 |
0.13 |
1.60 |
1 |
C6H5I | Iodobenzene | 8.70 |
0.17 |
0.71 |
0.35 |
0.34 |
0.95 |
0.20 |
0.85 |
1 |
C6H11I | Iodocyclohexane | 8.91 |
0.00 |
0.68 |
0.50 |
0.51 |
1.47 |
0.37 |
1.86 |
1 |
C7H7I | Benzyl iodide | 8.91 |
0.05 |
0.40 |
0.34 |
0.44 |
0.60 |
0.29 |
0.55 |
1 |
CIF3 | Trifluoroiodomethane | 10.45 |
-0.54 |
0.56 |
0.23 |
-0.17 |
1.52 |
-0.05 |
2.03 |
1 |
NaI | Sodium iodide | 7.64 |
0.96 |
-0.21 |
- |
0.17 |
0.31 |
0.86 |
0.71 |
1 |
ICl | Iodine chloride | 10.10 |
-0.57 |
0.16 |
0.06 |
-0.36 |
1.02 |
-0.40 |
1.48 |
39 |
GaI | Gallium iodide | 9.00 |
-0.10 |
0.49 |
- |
-0.16 |
1.51 |
- |
0.84 |
1 |
IBr | Iodine bromide | 9.85 |
-0.42 |
0.33 |
- |
-0.01 |
0.99 |
-0.10 |
1.43 |
39 |
RbI | Rubidium iodide | 7.30 |
1.17 |
-0.36 |
- |
-1.09 |
-0.21 |
- |
0.20 |
1 |
Li2I2 | Lithium iodide, dimer | 9.23 |
-0.16 |
-0.90 |
- |
-0.29 |
-0.56 |
0.03 |
0.38 |
1 |
CH2I2 | Diiodomethane | 9.46 |
-0.31 |
0.29 |
-0.14 |
-0.48 |
1.11 |
-0.02 |
1.41 |
1 |
C2I2 | Diiodoacetylene | 9.03 |
-0.23 |
0.83 |
0.09 |
-0.39 |
1.47 |
-0.05 |
1.54 |
40 |
MgI2 | Magnesium diiodide | 9.57 |
0.03 |
0.21 |
- |
0.70 |
0.56 |
0.57 |
0.50 |
1 |
CaI2 | Calcium diiodide | 10.10 |
-0.52 |
-0.73 |
- |
-0.52 |
-0.41 |
- |
-0.16 |
1 |
ZnI2 | Zinc diiodide | 9.73 |
-0.19 |
0.43 |
- |
0.52 |
0.76 |
-0.28 |
0.89 |
1 |
SrI2 | Strontium diiodide | 10.00 |
-0.75 |
-0.63 |
- |
0.14 |
-0.26 |
- |
0.00 |
1 |
GaI3 | Gallium triiodide | 9.51 |
0.34 |
0.73 |
- |
1.19 |
1.28 |
- |
1.43 |
1 |
GeI4 | Germanium tetraiodide | 9.42 |
0.48 |
0.86 |
- |
0.85 |
1.91 |
- |
1.84 |
1 |
CsF | Cesium fluoride | 9.70 |
0.35 |
-0.52 |
- |
1.34 |
-2.96 |
- |
-1.97 |
1 |
CsCl | Cesium chloride | 7.84 |
1.06 |
0.73 |
- |
-0.85 |
-0.12 |
- |
0.74 |
1 |
CsBr | Cesium bromide | 8.00 |
0.31 |
0.31 |
- |
0.54 |
-0.71 |
- |
-0.42 |
1 |
CsI | Cesium iodide | 7.20 |
0.69 |
0.76 |
- |
-1.82 |
-0.65 |
- |
-0.71 |
1 |
BaCl2 | Barium dichloride | 10.00 |
0.42 |
0.08 |
- |
0.08 |
0.75 |
- |
1.28 |
1 |
HgC2H6 | Dimethylmercury | 9.33 |
0.80 |
-0.14 |
- |
0.15 |
0.03 |
-0.02 |
0.83 |
41 |
HgC4H10 | Diethylmercury | 8.45 |
1.04 |
-0.06 |
- |
0.30 |
0.32 |
0.55 |
1.36 |
41 |
HgC6H14 | Di-n-propylmercury | 8.29 |
1.25 |
0.24 |
- |
0.59 |
0.59 |
0.72 |
1.52 |
41 |
HgC12H10 | Diphenylmercury | 8.30 |
1.46 |
1.03 |
- |
1.18 |
1.14 |
0.92 |
0.87 |
1 |
HgCH3Cl | Methylmercuric chloride | 10.88 |
0.15 |
-0.49 |
- |
-0.52 |
0.00 |
-0.12 |
0.79 |
42 |
HgC2H5Cl | Ethylmercuric chloride | 10.22 |
0.55 |
-0.60 |
- |
-0.53 |
-0.06 |
0.16 |
0.92 |
43 |
HgC3H7Cl | n-Propylmercuric chloride | 10.15 |
0.65 |
-0.43 |
- |
-0.32 |
0.12 |
0.23 |
0.97 |
43 |
HgCl2 | Mercury dichloride | 11.37 |
0.13 |
-0.07 |
- |
-0.60 |
0.56 |
-0.31 |
1.23 |
42 |
HgCH3Br | Methylmercuric bromide | 9.25 |
0.94 |
0.71 |
- |
1.45 |
1.34 |
1.06 |
1.83 |
42 |
HgBr2 | Mercury dibromide | 10.62 |
-0.10 |
-0.10 |
- |
2.27 |
0.54 |
-0.20 |
1.03 |
42 |
HgI2 | Mercury diiodide | 9.50 |
0.06 |
0.39 |
- |
0.72 |
0.88 |
0.00 |
1.13 |
42 |
Hg2 | Mercury, dimer | 9.40 |
1.13 |
1.86 |
- |
0.21 |
-0.24 |
1.11 |
-0.38 |
1 |
TlF | Thallium fluoride | 10.80 |
0.98 |
0.45 |
- |
-0.95 |
-1.19 |
- |
-0.21 |
1 |
TlCl | Thallium chloride | 9.89 |
0.89 |
0.05 |
- |
0.38 |
0.25 |
- |
0.94 |
1 |
TlI | Thallium iodide | 8.47 |
0.31 |
0.40 |
- |
1.22 |
0.14 |
- |
0.45 |
1 |
LiPb | Lithium plumbide | 6.40 |
0.63 |
-0.17 |
- |
0.76 |
0.57 |
- |
-0.26 |
1 |
PbC4H12 | Tetramethyllead | 8.90 |
1.51 |
0.65 |
- |
1.36 |
0.73 |
- |
1.38 |
44 |
PbC7H18 | t-Butyltrimethyllead | 7.99 |
1.21 |
0.29 |
- |
1.25 |
0.80 |
- |
1.61 |
33 |
PbC8H20 | Tetraethyllead | 8.13 |
1.51 |
0.77 |
- |
1.37 |
0.95 |
- |
1.74 |
44 |
PbC10H10 | Bicyclopentadienyllead (plumbocene) | 7.53 |
1.17 |
0.67 |
- |
1.11 |
0.87 |
- |
1.22 |
1 |
PbO | Lead oxide | 9.08 |
0.75 |
0.45 |
- |
-0.01 |
0.32 |
- |
1.39 |
45 |
PbO2 | Lead dioxide | 8.87 |
2.07 |
1.65 |
- |
1.68 |
0.62 |
- |
2.19 |
45 |
PbF2 | Lead difluoride | 11.84 |
0.17 |
-0.74 |
- |
-1.57 |
-1.36 |
- |
0.85 |
46 |
PbCl2 | Lead dichloride | 10.34 |
0.29 |
0.07 |
- |
-0.40 |
0.20 |
- |
1.56 |
47 |
PbBr2 | Lead dibromide | 9.85 |
0.21 |
-0.19 |
- |
0.90 |
0.13 |
- |
1.19 |
47 |
PbTe | Lead telluride | 8.04 |
-1.31 |
0.47 |
- |
0.31 |
0.28 |
- |
1.39 |
1 |
PbI2 | Lead diiodide | 8.90 |
0.31 |
-0.04 |
- |
0.46 |
0.61 |
- |
1.13 |
47 |
Pb2C6H18 | Hexamethyldiplumbane | 7.41 |
0.49 |
0.70 |
- |
1.60 |
1.03 |
- |
1.74 |
33 |
LiBi | Lithium bismuthide | 6.00 |
-0.50 |
-2.66 |
- |
1.16 |
0.06 |
- |
0.23 |
1 |
BiC5H5 | C5H5Bi (Bismin) | 7.90 |
0.14 |
0.10 |
- |
0.04 |
-0.35 |
- |
0.18 |
1 |
BiC18H15 | Triphenylbismuth | 7.45 |
1.53 |
1.39 |
- |
1.72 |
0.68 |
- |
0.74 |
1 |
BiF3 | Bismuth trifluoride | 12.00 |
-0.69 |
0.08 |
- |
0.15 |
-2.46 |
- |
-0.05 |
1 |
1: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
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4: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
5: D. B. Chambers, G. E. Coates, F. Glonkling, J. Chem. Soc., A. 741 (1970).
6: P. Bischof, E. Heilbronner, Helv. Chim. Acta, 53, 1677 (1970).
7: A. Katrib, J. W. Rabalais, J. Phys. Chem., 77, 2358 (1973).
8: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
9: M. J. S. Dewar, H. S. Rzepa, J. Am. Chem. Soc., 100, 777 (1989).
10: J. P. Maier, D. W. Turner, J. Chem. Soc., Faraday Trans. 2, 69, 521 (1973).
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