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 | -38.35 | 5.4487 | -42.49 | 1.3079 |
| 2 | -58.14 | 1.1586 | -60.53 | -1.2272 |
| 3 | -20.40 | 9.6015 | -25.28 | 4.7165 |
| 4 | -27.97 | 5.1326 | -31.12 | 1.9830 |
| 5 | -27.77 | 8.7301 | -33.33 | 3.1663 |
| 6 | -43.40 | 4.8032 | -47.22 | 0.9833 |
| 7 | 0.25 | 14.6529 | -7.07 | 7.3305 |
| 8 | -1.82 | 14.3816 | -8.75 | 7.4519 |
| 9 | -2.35 | 14.8492 | -9.84 | 7.3551 |
| 10 | -4.79 | 14.4098 | -11.89 | 7.3115 |
| 11 | -17.54 | 14.0587 | -25.55 | 6.0550 |
| 12 | -18.39 | 13.7137 | -26.29 | 5.8053 |
| 13 | -19.90 | 14.2017 | -28.09 | 6.0066 |
| 14 | -20.69 | 13.7113 | -28.72 | 5.6751 |
| MD | 10.63 | 4.57 | ||
| MAD | 10.63 | 4.74 | ||
| RMSD | 11.57 | 5.32 | ||