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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.01 | -0.0683 | 0.11 | 0.0327 |
| 2 | -0.02 | -0.3014 | 0.24 | -0.0382 |
| 3 | -0.05 | -0.4518 | 0.35 | -0.0501 |
| 4 | -0.02 | -0.5751 | 0.57 | 0.0054 |
| 5 | 0.01 | -0.6384 | 0.70 | 0.0524 |
| 6 | 0.02 | -0.7692 | 0.86 | 0.0674 |
| MD | -0.47 | 0.01 | ||
| MAD | 0.47 | 0.04 | ||
| RMSD | 0.52 | 0.05 | ||