Table 2. Statistics from Computed Electrostatic Energy for Subgroups of the S66 Data Set.
| statistical descriptors | UBDB+EPMM | AM1-BCC | RESP | RESP-SCRF | CGenFF |
|---|---|---|---|---|---|
| H-bonded interaction (23 structures, average of referenceEes= −13.2 kcal mol–1) | |||||
| RMSE (kcal mol–1) | 1.4 | 6.3 | 5.5 | 2.1 | 6.8 |
| MAE (kcal mol–1) | 1.1 | 5.0 | 4.3 | 1.7 | 5.0 |
| ME (kcal mol–1) | –0.2 | –5.0 | –4.3 | –1.5 | –5.0 |
| % error | 2 | 36 | 30 | 11 | 33 |
| Dispersion dominated interaction (23 structures, average of referenceEes= −2.7 kcal mol–1) | |||||
| RMSE (kcal mol–1) | 0.9 | 2.4 | 2.5 | 2.2 | 2.7 |
| MAE (kcal mol–1) | 0.7 | 2.3 | 2.3 | 2.0 | 2.5 |
| ME (kcal mol–1) | –0.3 | –2.3 | –2.3 | –2.0 | –2.5 |
| % error | 16 | 98 | 99 | 96 | 107 |
| Mixed H-bonded and dispersion interactions (20 structures, average of referenceEes= −3.4 kcal mol–1) | |||||
| RMSE (kcal mol–1) | 0.8 | 2.0 | 1.4 | 1.1 | 2.0 |
| MAE (kcal mol–1) | 0.6 | 1.7 | 1.2 | 0.9 | 1.7 |
| ME (kcal mol–1) | 0.1 | –1.6 | –1.1 | –0.5 | –1.7 |
| % error | –7 | 50 | 36 | 18 | 54 |