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 | 1.36 | -0.1609 | 1.54 | 0.0170 |
| 2 | 4.24 | 2.6311 | 4.17 | 2.5647 |
| 3 | 3.89 | 1.9393 | 3.97 | 2.0197 |
| 4 | 3.72 | 1.9262 | 3.83 | 2.0332 |
| 5 | 2.20 | 0.1026 | 2.31 | 0.2161 |
| 6 | 4.37 | 2.4390 | 4.32 | 2.3828 |
| 7 | 2.39 | 0.2081 | 2.53 | 0.3550 |
| 8 | 2.53 | 0.1702 | 2.65 | 0.2923 |
| 9 | 5.01 | 2.4482 | 5.04 | 2.4754 |
| 10 | 5.22 | 2.5438 | 5.21 | 2.5393 |
| MD | 1.42 | 1.49 | ||
| MAD | 1.46 | 1.49 | ||
| RMSD | 1.81 | 1.82 | ||