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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.26 | 10.2590 | -9.77 | -0.7690 |
| 2 | -72.79 | -14.2937 | -65.64 | -7.1408 |
| 3 | 4.78 | 6.6792 | 1.24 | 3.1441 |
| 4 | 20.27 | 12.0727 | 13.55 | 5.3469 |
| 5 | -6.26 | -3.1613 | -3.60 | -0.4968 |
| 6 | -12.22 | -12.6199 | -1.32 | -1.7176 |
| MD | -0.18 | -0.27 | ||
| MAD | 9.85 | 3.10 | ||
| RMSD | 10.56 | 3.94 | ||