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 | 0.22 | 9.2188 | -6.00 | 2.9963 |
| 2 | -64.48 | -5.9766 | -60.30 | -1.8006 |
| 3 | 0.71 | 2.6131 | -1.36 | 0.5397 |
| 4 | 11.95 | 3.7471 | 8.04 | -0.1586 |
| 5 | -4.46 | -1.3566 | -2.93 | 0.1739 |
| 6 | -4.83 | -5.2276 | 1.65 | 1.2518 |
| MD | 0.50 | 0.50 | ||
| MAD | 4.69 | 1.15 | ||
| RMSD | 5.33 | 1.53 | ||