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 | -1.47 | 0.4299 | -2.49 | -0.5918 |
| 2 | 1.70 | -6.0387 | 0.65 | -7.0874 |
| 3 | -73.64 | -9.8362 | -74.17 | -10.3698 |
| 4 | -1.71 | 0.2286 | -3.07 | -1.1272 |
| 5 | -1.56 | -4.9344 | -3.31 | -6.6808 |
| 6 | -64.26 | -7.1086 | -65.30 | -8.1520 |
| MD | -4.54 | -5.67 | ||
| MAD | 4.76 | 5.67 | ||
| RMSD | 5.89 | 6.71 | ||