Table 5. MSE and MAE of the Solvation Free Energy in kcal/mol for 20 Polar Aprotic Solvents Computed Using the ESE-PM7 Model in Comparison with uESE-CM5 and SMD (Total of 338 Entries).
| uESE-CM5b |
SMDc |
ESE-PM7 |
|||||
|---|---|---|---|---|---|---|---|
| solventa | MSE | MAE | MSE | MAE | MSE | MAE | SD |
| bromoethane (7) | –0.04 | 0.61 | –0.67 | 0.80 | –0.09 | 0.72 | 1.05 |
| 2-methylpyridine (6) | 0.09 | 0.53 | –0.03 | 0.60 | 0.11 | 0.54 | 0.71 |
| o-dichlorobenzene (11) | –0.06 | 0.41 | –0.85 | 0.85 | 0.00 | 0.80 | 1.05 |
| dichloroethane (39) | 0.07 | 0.51 | –0.18 | 0.49 | 0.06 | 0.57 | 0.77 |
| 4-methyl-2-pentanone (MIBK) (13) | 0.21 | 1.01 | –0.02 | 0.77 | 0.22 | 0.94 | 1.21 |
| pyridine (7) | 0.07 | 0.48 | –0.19 | 0.65 | 0.00 | 0.61 | 0.91 |
| cyclohexanone (10) | 0.31 | 1.05 | 0.28 | 0.96 | 0.18 | 0.88 | 1.28 |
| acetophenone (9) | 0.20 | 0.69 | –0.26 | 0.61 | 0.06 | 0.58 | 0.87 |
| butanone (13) | 0.00 | 0.81 | –0.64 | 0.96 | –0.09 | 0.90 | 1.16 |
| benzonitrile (PhCN) (7) | –0.01 | 0.56 | –0.64 | 0.77 | –0.13 | 0.82 | 1.13 |
| o-nitrotoluene (6) | 0.01 | 0.16 | –0.14 | 0.51 | –0.06 | 0.41 | 0.60 |
| nitroethane (7) | 0.03 | 0.30 | –0.37 | 0.58 | –0.07 | 0.68 | 0.84 |
| nitrobenzene (15) | 0.01 | 0.22 | –0.43 | 0.62 | –0.07 | 0.54 | 0.73 |
| acetonitrile (MeCN) | |||||||
| neutral solutes (7) | 0.65 | 0.69 | –0.56 | 0.74 | 0.24 | 0.92 | 1.21 |
| cations (39) | –0.28 | 2.01 | 7.65 | 7.93 | –0.53 | 2.41 | 4.01 |
| anions (30) | 0.25 | 1.82 | –2.63 | 3.01 | 0.60 | 1.60 | 1.96 |
| all ions (69) | –0.18 | 1.97 | 3.18 | 5.79 | –0.04 | 2.06 | 3.28 |
| nitromethane (MeNO2) (7) | 0.06 | 0.53 | –0.46 | 0.85 | –0.01 | 0.78 | 0.94 |
| dimethylformamide (DMF) (7) | 0.12 | 0.49 | 0.07 | 0.65 | 0.02 | 0.67 | 0.90 |
| dimethylacetamide (DMA) (7) | 0.11 | 0.54 | –0.01 | 0.76 | 0.03 | 0.64 | 0.89 |
| sulfolane (7) | 0.12 | 0.54 | 1.42 | 1.48 | 0.04 | 0.86 | 1.04 |
| dimethyl sulfoxide (DMSO) | |||||||
| neutral solutes (7) | 0.12 | 0.75 | 0.53 | 0.88 | –1.03 | 1.62 | 2.59 |
| cations (4) | 0.15 | 2.25 | 8.31 | 8.31 | 0.30 | 1.85 | 2.53 |
| anions (66) | –0.14 | 2.01 | –1.69 | 3.55 | –0.39 | 3.00 | 3.95 |
| methylformamide (NMF) (7) | 0.17 | 0.85 | 0.23 | 0.86 | 0.07 | 0.96 | 1.15 |
| polar aprotic | |||||||
| neutrals (199) | 0.10 | 0.59 | –0.18 | 0.73 | –0.01 | 0.74 | 1.07 |
| cations (43) | –0.24 | 2.03 | 7.71 | 7.96 | –0.46 | 2.36 | 3.90 |
| anions (96) | –0.02 | 1.95 | –1.99 | 3.38 | –0.08 | 2.57 | 3.46 |
| all polar aprotic (338) | 0.02 | 1.16 | 0.31 | 2.40 | –0.08 | 1.47 | 2.45 |