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 | 0.81 | -0.7072 | 1.46 | -0.0616 |
| 2 | 3.05 | 1.4378 | 2.97 | 1.3627 |
| 3 | 3.16 | 1.2077 | 3.57 | 1.6199 |
| 4 | 2.25 | 0.4572 | 2.81 | 1.0107 |
| 5 | 1.85 | -0.2517 | 2.20 | 0.0995 |
| 6 | 3.32 | 1.3846 | 3.35 | 1.4167 |
| 7 | 1.61 | -0.5630 | 2.12 | -0.0552 |
| 8 | 1.80 | -0.5571 | 2.13 | -0.2280 |
| 9 | 3.31 | 0.7452 | 3.55 | 0.9930 |
| 10 | 3.93 | 1.2583 | 4.08 | 1.4035 |
| MD | 0.44 | 0.76 | ||
| MAD | 0.86 | 0.83 | ||
| RMSD | 0.95 | 1.03 | ||