Table 7. Statistics from Computed MEPS Descriptors for Single Molecules from the JSCH-2005 Data Set.
| statistical descriptors | UBDB | AM1-BCC | RESP | CGenFF |
|---|---|---|---|---|
| V+(Average of referenceV+= 0.028e/a0) | ||||
| R2 | 0.86 | 0.94 | 0.96 | 0.85 |
| RMSE (e/a0 × 103) | 2.8 | 2.2 | 1.6 | 5.2 |
| MAE (e/a0 × 103) | 2.0 | 2.0 | 1.3 | 3.9 |
| ME (e/a0 × 103) | –1.2 | 0.07 | 0.03 | –2.8 |
| % error | –6 | 4 | 2 | –8 |
| V–(Average of referenceV–= −0.031e/a0) | ||||
| R2 | 0.70 | 0.75 | 0.85 | 0.60 |
| RMSE (e/a0 × 103) | 7.2 | 6.3 | 5.3 | 8.1 |
| MAE (e/a0 × 103) | 5.8 | 5.2 | 4.4 | 6.8 |
| ME (e/a0 × 103) | –3.7 | 3.7 | –3.5 | 4.0 |
| % error | 6 | –15 | –13 | –15 |
| VTOT(Average of referenceVTOT= 0.006e/a0) | ||||
| R2 | 0.84 | 0.92 | 0.89 | 0.75 |
| RMSE (e/a0 × 103) | 1.9 | 8.0 | 7.4 | 8.3 |
| MAE (e/a0 × 103) | 1.7 | 7.9 | 7.3 | 8.1 |
| ME (e/a0 × 103) | 1.5 | 7.9 | 7.3 | 8.1 |
| % errror | 33 | 180 | 162 | 177 |