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 | -0.03 | -1.3256 | 1.56 | 0.2643 |
| 2 | -0.06 | -2.0318 | 2.40 | 0.4290 |
| 3 | -0.14 | -2.9336 | 3.47 | 0.6845 |
| 4 | -0.21 | -3.8866 | 4.51 | 0.8259 |
| 5 | -0.32 | -4.9290 | 5.56 | 0.9515 |
| 6 | -0.50 | -6.1016 | 6.49 | 0.8905 |
| MD | -3.53 | 0.67 | ||
| MAD | 3.53 | 0.67 | ||
| RMSD | 3.90 | 0.72 | ||