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 | -0.34 | -0.4204 | -0.19 | -0.2671 |
| 2 | -0.52 | -0.8041 | -0.03 | -0.3105 |
| 3 | -0.60 | -1.0024 | 0.16 | -0.2353 |
| 4 | -0.61 | -1.1656 | 0.51 | -0.0538 |
| 5 | -0.59 | -1.2376 | 0.73 | 0.0829 |
| 6 | -0.59 | -1.3847 | 1.00 | 0.2116 |
| MD | -1.00 | -0.10 | ||
| MAD | 1.00 | 0.19 | ||
| RMSD | 1.05 | 0.22 | ||