Table 2. Comparison of Previously Published and Recomputed Free Energies of Hydration (kcal/mol) Using 1.14*CM1A Charges.
| molecule name | molecular formula | 10-DWSa | 21-SOSb | exptl.c |
|---|---|---|---|---|
| methanol | CH3OH | –2.67 ± 0.15 | –3.09 ± 0.08 | –5.10 |
| chloromethane | CH3Cl | 0.72 ± 0.11 | 0.87 ± 0.09 | –0.55 |
| methylamine | CH3NH2 | –5.48 ± 0.14 | –5.12 ± 0.09 | –4.56 |
| ethane | CH3CH3 | 2.55 ± 0.11 | 2.92 ± 0.09 | 1.83 |
| methanethiol | CH3SH | 1.24 ± 0.11 | 0.56 ± 0.08 | –1.24 |
| dimethyl ether | CH3OCH3 | –1.26 ± 0.15 | –0.90 ± 0.10 | –1.91 |
| acetonitrile | CH3CN | –3.21 ± 0.14 | –2.59 ± 0.10 | –3.89 |
| dimethylamine | (CH3)2NH | –3.34 ± 0.17 | –3.20 ± 0.10 | –4.30 |
| propane | CH3CH2CH3 | 3.07 ± 0.12 | 3.30 ± 0.09 | 1.96 |
| acetone | CH3COCH3 | –2.96 ± 0.16 | –1.91 ± 0.10 | –3.81 |
| acetic acid | CH3COOH | –6.34 ± 0.17 | –5.81 ± 0.11 | –6.70 |
| methyl acetate | CH3COOCH3 | –4.35 ± 0.20 | –3.27 ± 0.13 | –3.32 |
| acetamide | CH3CONH2 | –10.24 ± 0.19 | –10.14 ± 0.12 | –9.71d |
| (Z)-N-methylacetamide | CH3CONHCH3 | –9.48 ± 0.23 | –9.62 ± 0.14 | –10.08d |
| (E)-N-methylacetamide | CH3CONHCH3 | –9.13 ± 0.21 | –8.34 ± 0.14 | –10.08d |
| N,N-dimethylacetamide | CH3CON(CH3)2 | –9.30 ± 0.28 | –8.18 ± 0.16 | –8.55d |
| nitroethane | CH3CH2NO2 | –6.37 ± 0.14 | –6.35 ± 0.14 | –3.71 |
| benzene | C6H6 | –1.41 ± 0.23 | –1.14 ± 0.17 | –0.86 |
| chlorobenzene | C6H5Cl | –0.93 ± 0.24 | –0.48 ± 0.17 | –1.12 |
| toluene | C6H5CH3 | –1.58 ± 0.24 | –1.21 ± 0.17 | –0.89 |
| trifluorotoluene | C6H5CF3 | –0.51 ± 0.24 | 0.17 ± 0.18 | –0.25 |
| phenol | C6H5OH | –5.42 ± 0.24 | –5.65 ± 0.17 | –6.62 |
| anisole | C6H5OCH3 | –2.70 ± 0.26 | –2.81 ± 0.19 | –2.46 |
| aniline | C6H5NH2 | –7.57 ± 0.25 | –7.30 ± 0.18 | –5.49 |
| pyridine | C5H5N | –3.15 ± 0.24 | –3.08 ± 0.18 | –4.70 |
| mean unsigned error | 1.03 | 1.06 |