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 | 1.38 | 2.3804 | 1.78 | 2.7759 |
| 2 | -18.76 | -5.4625 | -13.87 | -0.5734 |
| 3 | -1.31 | 12.9873 | -1.30 | 12.9954 |
| 4 | 2.91 | 22.1070 | -13.41 | 5.7862 |
| 5 | -10.22 | 9.2847 | -11.32 | 8.1839 |
| 6 | -12.21 | 14.6919 | -13.52 | 13.3839 |
| 7 | -30.14 | 7.9582 | -32.62 | 5.4795 |
| 8 | -113.06 | -24.6606 | -113.14 | -24.7373 |
| 9 | -90.21 | 10.7887 | -98.04 | 2.9631 |
| MD | 5.56 | 2.92 | ||
| MAD | 12.26 | 8.54 | ||
| RMSD | 14.07 | 11.09 | ||