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 | 14.24 | 23.2418 | 3.00 | 11.9965 |
| 2 | -68.98 | -10.4844 | -61.67 | -3.1710 |
| 3 | 5.48 | 7.3826 | 2.22 | 4.1208 |
| 4 | 20.94 | 12.7406 | 14.62 | 6.4212 |
| 5 | -6.27 | -3.1701 | -3.60 | -0.4981 |
| 6 | -13.38 | -13.7793 | -2.43 | -2.8339 |
| MD | 2.66 | 2.67 | ||
| MAD | 11.80 | 4.84 | ||
| RMSD | 13.33 | 6.06 | ||