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 | 0.67 | 0.0760 | 0.56 | -0.0382 |
| 2 | 0.70 | 0.0817 | 0.57 | -0.0479 |
| 3 | 1.24 | 0.2772 | 0.88 | -0.0797 |
| 4 | 3.02 | 0.2086 | 2.69 | -0.1277 |
| 5 | 0.68 | 0.0804 | 0.53 | -0.0682 |
| 6 | 0.69 | 0.0849 | 0.54 | -0.0626 |
| 7 | 1.25 | 0.3152 | 0.83 | -0.1074 |
| 8 | 1.40 | 0.2226 | 1.09 | -0.0837 |
| 9 | 1.42 | 0.1154 | 1.15 | -0.1504 |
| 10 | 1.77 | 0.5232 | 1.12 | -0.1343 |
| 11 | 2.85 | 0.2153 | 2.43 | -0.1974 |
| 12 | 2.94 | 0.2001 | 2.56 | -0.1848 |
| 13 | 3.53 | 0.2445 | 3.01 | -0.2720 |
| 14 | 3.51 | 0.4227 | 2.81 | -0.2712 |
| 15 | 5.27 | 0.3456 | 4.57 | -0.3518 |
| MD | 0.23 | -0.15 | ||
| MAD | 0.23 | 0.15 | ||
| RMSD | 0.26 | 0.17 | ||