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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.13 | 0.0533 | 0.23 | 0.1486 |
| 2 | 0.11 | -0.1675 | 0.34 | 0.0646 |
| 3 | 0.07 | -0.3284 | 0.41 | 0.0144 |
| 4 | 0.09 | -0.4717 | 0.57 | 0.0141 |
| 5 | 0.11 | -0.5432 | 0.68 | 0.0319 |
| 6 | 0.10 | -0.6872 | 0.80 | 0.0055 |
| MD | -0.36 | 0.05 | ||
| MAD | 0.38 | 0.05 | ||
| RMSD | 0.43 | 0.07 | ||