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 | 36.52 | 0.7243 | 37.89 | 2.0878 |
| 2 | 42.71 | -9.8862 | 44.71 | -7.8850 |
| 3 | 24.16 | -7.2420 | 29.13 | -2.2689 |
| 4 | 20.84 | -7.5618 | 27.63 | -0.7720 |
| 5 | 33.59 | -4.2143 | 37.50 | -0.3001 |
| 6 | 24.04 | -5.9582 | 30.07 | 0.0696 |
| 7 | 13.51 | -7.8944 | 21.88 | 0.4794 |
| MD | -6.00 | -1.23 | ||
| MAD | 6.21 | 1.98 | ||
| RMSD | 6.80 | 3.22 | ||