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 | -0.75 | 1.1512 | -2.75 | -0.8511 |
| 2 | -0.62 | -8.3567 | -2.58 | -10.3226 |
| 3 | -60.64 | 3.1614 | -61.63 | 2.1650 |
| 4 | -1.46 | 0.4797 | -4.01 | -2.0651 |
| 5 | -3.64 | -7.0093 | -6.97 | -10.3432 |
| 6 | -49.52 | 7.6345 | -51.59 | 5.5647 |
| MD | -0.49 | -2.64 | ||
| MAD | 4.63 | 5.22 | ||
| RMSD | 5.61 | 6.51 | ||