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 | 40.72 | 2.3160 | 40.86 | 2.4577 |
| 2 | 25.35 | 0.3497 | 25.96 | 0.9630 |
| 3 | 17.85 | -1.3524 | 18.81 | -0.3899 |
| 4 | 90.37 | 7.1651 | 92.00 | 8.8010 |
| 5 | 53.58 | -1.0205 | 58.32 | 3.7226 |
| 6 | 45.34 | -1.7631 | 52.38 | 5.2848 |
| MD | 0.95 | 3.47 | ||
| MAD | 2.33 | 3.60 | ||
| RMSD | 3.24 | 4.59 | ||