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 | 0.07 | -0.0124 | 0.14 | 0.0636 |
| 2 | 0.01 | -0.2688 | 0.28 | -0.0035 |
| 3 | -0.06 | -0.4555 | 0.40 | -0.0014 |
| 4 | -0.18 | -0.7355 | 0.52 | -0.0381 |
| 5 | -0.19 | -0.8361 | 0.66 | 0.0063 |
| 6 | -0.20 | -0.9949 | 0.83 | 0.0418 |
| MD | -0.55 | 0.01 | ||
| MAD | 0.55 | 0.03 | ||
| RMSD | 0.65 | 0.03 | ||