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 | -1.99 | -0.0920 | -3.15 | -1.2455 |
| 2 | -0.01 | -7.7520 | -1.10 | -8.8401 |
| 3 | -55.53 | 8.2740 | -56.10 | 7.6950 |
| 4 | -2.88 | -0.9436 | -4.39 | -2.4496 |
| 5 | -3.70 | -7.0710 | -5.56 | -8.9254 |
| 6 | -44.59 | 12.5588 | -45.75 | 11.4020 |
| MD | 0.83 | -0.39 | ||
| MAD | 6.12 | 6.76 | ||
| RMSD | 7.50 | 7.69 | ||