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 | 37.42 | -0.9823 | 37.54 | -0.8636 |
| 2 | 23.53 | -1.4749 | 24.13 | -0.8674 |
| 3 | 16.56 | -2.6421 | 17.51 | -1.6888 |
| 4 | 89.43 | 6.2313 | 91.19 | 7.9934 |
| 5 | 49.25 | -5.3457 | 54.04 | -0.5563 |
| 6 | 41.09 | -6.0092 | 48.06 | 0.9561 |
| MD | -1.70 | 0.83 | ||
| MAD | 3.78 | 2.15 | ||
| RMSD | 4.35 | 3.40 | ||