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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 38.57 | 2.7676 | 39.20 | 3.3967 |
| 2 | 44.15 | -8.4528 | 45.09 | -7.5062 |
| 3 | 26.65 | -4.7522 | 28.98 | -2.4198 |
| 4 | 23.69 | -4.7063 | 26.89 | -1.5084 |
| 5 | 35.93 | -1.8687 | 38.10 | 0.2987 |
| 6 | 27.13 | -2.8739 | 30.39 | 0.3909 |
| 7 | 17.47 | -3.9339 | 21.94 | 0.5377 |
| MD | -3.40 | -0.97 | ||
| MAD | 4.19 | 2.29 | ||
| RMSD | 4.65 | 3.31 | ||