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.
| CAM-B3LYP | CAM-B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.45 | 0.4470 | -2.55 | -0.6459 |
| 2 | 3.88 | -3.8608 | 2.63 | -5.1129 |
| 3 | -72.89 | -9.0884 | -73.48 | -9.6777 |
| 4 | -1.51 | 0.4279 | -2.96 | -1.0186 |
| 5 | 0.37 | -2.9971 | -1.66 | -5.0259 |
| 6 | -64.76 | -7.6075 | -65.92 | -8.7715 |
| MD | -3.78 | -5.04 | ||
| MAD | 4.07 | 5.04 | ||
| RMSD | 5.24 | 6.10 | ||