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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -5.34 | -5.4756 | -3.51 | -3.6518 |
| 2 | -3.27 | -4.1712 | -2.39 | -3.2870 |
| 3 | -1.94 | -3.0922 | 1.10 | -0.0544 |
| 4 | -3.84 | -4.6288 | -2.39 | -3.1803 |
| 5 | -1.68 | -2.9868 | 0.89 | -0.4227 |
| 6 | -1.76 | -3.6280 | -0.94 | -2.8065 |
| 7 | 1.11 | -1.2596 | 1.49 | -0.8818 |
| 8 | -1.23 | -3.3010 | 1.53 | -0.5391 |
| 9 | -0.56 | -3.0659 | 1.08 | -1.4315 |
| 10 | -2.23 | -4.2698 | -0.92 | -2.9610 |
| MD | -3.59 | -1.92 | ||
| MAD | 3.59 | 1.92 | ||
| RMSD | 3.75 | 2.33 | ||