Table 3. Computed Absolute Free Energies of Hydration for 1.14*CM1A and 1.27*CM5 Charge Models (kcal/mol)a.
| molecule name | molecular formula | 1.14* CM1A | 1.27* CM5 | OPLS_2005b | AM1-BCC/GAFFc | exptl.d |
|---|---|---|---|---|---|---|
| methanol | CH3OH | –3.09 | –4.31 | –4.33 | –3.48 | –5.10 |
| chloromethane | CH3Cl | 0.87 | 0.64 | 0.23 | 0.81 | –0.55 |
| methylamine | CH3NH2 | –5.12 | –3.39 | –2.98 | –3.44 | –4.56 |
| ethane | CH3CH3 | 2.92 | 2.88 | 2.30 | 2.58 | 1.83 |
| methanethiol | CH3SH | 0.56 | 0.35 | –0.51 | –0.26 | –1.24 |
| dimethyl ether | CH3OCH3 | –0.90 | –2.43 | –0.75 | –0.85 | –1.91 |
| dimethyl sulfide | CH3SCH3 | 1.18 | 0.98 | –0.62 | 0.26 | –1.61 |
| acetonitrile | CH3CN | –2.59 | –4.86 | –3.70 | –1.67 | –3.89 |
| dimethylamine | (CH3)2NH | –3.20 | –2.33 | –2.47 | –3.11 | –4.30 |
| propane | CH3CH2CH3 | 3.30 | 3.25 | 2.42 | 2.56 | 1.96 |
| propene | CH3CHCH2 | 2.76 | 2.83 | 1.74 | 2.44 | 1.32 |
| acetone | CH3COCH3 | –1.91 | –3.42 | –2.64 | –3.36 | –3.81 |
| acetaldehyde | CH3CHO | –1.93 | –3.12 | –2.10 | –3.39 | –3.50 |
| acetic acid | CH3COOH | –5.81 | –6.69 | –5.44 | –5.95 | –6.70 |
| methyl acetate | CH3COOCH3 | –3.27 | –3.38 | –1.54 | –3.73 | –3.32 |
| methyl formate | HCOOCH3 | –3.62 | –3.30 | –3.46 | –3.17 | –2.78 |
| acetamide | CH3CONH2 | –10.14 | –12.06 | –8.47 | –8.62 | –9.71e |
| (Z)-N-methylacetamide | CH3CONHCH3 | –9.62 | –11.18 | –8.47 | –8.39 | –10.08e |
| (E)-N-methylacetamide | CH3CONHCH3 | –8.34 | –10.02 | –10.08e | ||
| N,N-dimethylacetamide | CH3CON(CH3)2 | –8.18 | –8.76 | –7.31 | –8.55e | |
| nitroethane | CH3CH2NO2 | –6.35 | –3.39 | –2.75 | –1.73 | –3.71 |
| dimethyl sulfoxide | CH3SOCH3 | –12.88 | –13.74 | –8.32 | –10.11 | |
| benzene | C6H6 | –1.14 | 0.03 | –0.06 | –0.70 | –0.86 |
| fluorobenzene | C6H5F | 0.01 | 0.62 | –0.07 | –0.80 | |
| chlorobenzene | C6H5Cl | –0.48 | 0.77 | 0.29 | –0.60 | –1.12 |
| bromobenzene | C6H5Br | –1.27 | –0.01 | –0.34 | –0.37 | –1.46 |
| benzonitrile | C6H5CN | –3.41 | –5.24 | –2.30 | –2.74 | –4.21 |
| toluene | C6H5CH3 | –1.21 | 0.09 | –0.74 | –0.71 | –0.89 |
| trifluorotoluene | C6H5CF3 | 0.17 | 1.35 | –0.55 | –0.25 | |
| phenol | C6H5OH | –5.65 | –5.04 | –4.64 | –5.67 | –6.62 |
| anisole | C6H5OCH3 | –2.81 | –2.05 | –0.72 | –2.30 | –2.46 |
| aniline | C6H5NH2 | –7.30 | –5.94 | –3.60 | –5.92 | –5.49 |
| N-methylaniline | C6H5NHCH3 | –6.79 | –4.32 | –5.74 | –4.69 | |
| N,N-dimethylaniline | C6H5N(CH3)2 | –5.15 | –2.95 | –4.70 | –3.45 | |
| nitrobenzene | C6H5NO2 | –8.11 | –3.49 | –2.61 | –3.40 | –4.12 |
| acetophenone | C6H5COCH3 | –4.54 | –4.25 | –3.44 | –5.07 | –4.58 |
| benzamide | C6H5CONH2 | –13.26 | –12.84 | –10.19 | –11.01 | |
| α-methylstyrene | C6H5CCH2CH3 | –0.98 | 0.58 | –1.26 | –1.24 | |
| methyl benzoate | C6H5COOCH3 | –4.31 | –3.58 | –2.44 | –5.06 | –3.93 |
| thiophenol | C6H5SH | –2.32 | –0.83 | –0.75 | –1.43 | –2.55 |
| thioanisole | C6H5SCH3 | –2.16 | –0.71 | –1.22 | –1.21 | –2.73 |
| pyridine | C5H5N | –3.08 | –3.56 | –2.68 | –3.45 | –4.70 |
| mean unsigned error | 1.17 | 1.10 | 1.21 | 0.95 |