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 | -5.73 | -5.8716 | -0.72 | -0.8595 |
| 2 | -2.87 | -3.7702 | -0.63 | -1.5319 |
| 3 | -4.82 | -5.9732 | 2.71 | 1.5587 |
| 4 | -4.04 | -4.8334 | -0.02 | -0.8055 |
| 5 | -4.16 | -5.4743 | 2.32 | 1.0128 |
| 6 | -1.50 | -3.3722 | 0.55 | -1.3228 |
| 7 | 0.62 | -1.7526 | 1.82 | -0.5499 |
| 8 | -3.82 | -5.8922 | 3.13 | 1.0628 |
| 9 | -2.10 | -4.6140 | 2.29 | -0.2170 |
| 10 | -2.82 | -4.8579 | 1.15 | -0.8856 |
| MD | -4.64 | -0.25 | ||
| MAD | 4.64 | 0.98 | ||
| RMSD | 4.81 | 1.06 | ||