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 | 0.18 | -1.1244 | 1.66 | 0.3568 |
| 2 | 0.13 | -1.8401 | 2.42 | 0.4530 |
| 3 | 0.05 | -2.7396 | 3.43 | 0.6429 |
| 4 | -0.01 | -3.6930 | 4.39 | 0.7053 |
| 5 | -0.14 | -4.7469 | 5.36 | 0.7485 |
| 6 | -0.32 | -5.9220 | 6.18 | 0.5770 |
| MD | -3.34 | 0.58 | ||
| MAD | 3.34 | 0.58 | ||
| RMSD | 3.73 | 0.60 | ||