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 | 5.65 | 14.6541 | -5.66 | 3.3360 |
| 2 | -71.65 | -13.1473 | -64.31 | -5.8130 |
| 3 | 5.05 | 6.9486 | 1.54 | 3.4370 |
| 4 | 20.57 | 12.3675 | 13.84 | 5.6420 |
| 5 | -6.28 | -3.1763 | -3.56 | -0.4639 |
| 6 | -12.66 | -13.0585 | -1.59 | -1.9888 |
| MD | 0.76 | 0.69 | ||
| MAD | 10.56 | 3.45 | ||
| RMSD | 11.32 | 3.93 | ||