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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.11 | -1.1871 | 1.51 | 0.2056 |
| 2 | 0.05 | -1.9227 | 2.26 | 0.2868 |
| 3 | -0.03 | -2.8226 | 3.18 | 0.3874 |
| 4 | -0.08 | -3.7630 | 4.13 | 0.4535 |
| 5 | -0.21 | -4.8219 | 5.03 | 0.4234 |
| 6 | -0.31 | -5.9141 | 6.03 | 0.4313 |
| MD | -3.41 | 0.36 | ||
| MAD | 3.41 | 0.36 | ||
| RMSD | 3.77 | 0.38 | ||