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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.18 | -2.4801 | 1.36 | 0.0588 |
| 2 | -1.53 | -3.5020 | 2.25 | 0.2765 |
| 3 | -2.11 | -4.8982 | 3.46 | 0.6708 |
| 4 | -2.60 | -6.2842 | 4.64 | 0.9584 |
| 5 | -3.16 | -7.7655 | 5.86 | 1.2525 |
| 6 | -3.65 | -9.2529 | 7.08 | 1.4827 |
| MD | -5.70 | 0.78 | ||
| MAD | 5.70 | 0.78 | ||
| RMSD | 6.16 | 0.93 | ||