All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.07 | -0.0125 | 0.10 | 0.0218 |
| 2 | 0.05 | -0.2252 | 0.20 | -0.0798 |
| 3 | 0.06 | -0.3433 | 0.31 | -0.0878 |
| 4 | 0.12 | -0.4427 | 0.51 | -0.0457 |
| 5 | 0.12 | -0.5290 | 0.60 | -0.0483 |
| 6 | 0.17 | -0.6185 | 0.76 | -0.0253 |
| MD | -0.36 | -0.04 | ||
| MAD | 0.36 | 0.05 | ||
| RMSD | 0.41 | 0.06 | ||