Table 3. Mean Signed Error (MSE), Mean Absolute Error (MAE), and Standard Deviation (SD) of the Hydration Free Energy in kcal/mol for Various Data Sets by the ESE-PM7 Method with Respect to Reference Values in Comparison with the uESE, SMD, and SMD/PM3 Methodsa.
| ESE-PM7 |
SMD/DFT |
uESE/DFT |
SMD/PM3 |
||||||
|---|---|---|---|---|---|---|---|---|---|
| solutes | MSE | MAE | SD | MSE | MAE | MSE | MAE | MSE | MAE |
| MNSol (528) | 0.19 | 2.00 | 2.79 | 2.06b | 2.53b | –0.06c | 1.47c | 1.3d | 2.3d |
| neutrals (389) | –0.04 | 1.62 | 2.21 | 0.57b | 1.15b | –0.14c | 0.99c | 1.1d | 1.5d |
| cations (59) | 1.25 | 3.13 | 3.91 | 3.44b | 3.76b | 0.12c | 2.73c | 5.3d | 5.5d |
| anions (80) | 0.52 | 3.01 | 4.03 | 8.92b | 8.92b | 0.19c | 2.83c | –1.1d | 3.2d |
a
The complete lists of solutes and the calculated hydration free energies and the reference values are given in the Supporting Information.
b
Data from ref (36).
c
Data from ref (37).
d
Data from ref (58) (Table III).