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 | 1.17 | -0.3521 | 1.56 | 0.0331 |
| 2 | 1.89 | 0.2808 | 1.77 | 0.1659 |
| 3 | 2.12 | 0.1676 | 2.29 | 0.3398 |
| 4 | 1.51 | -0.2893 | 1.75 | -0.0431 |
| 5 | 1.98 | -0.1199 | 2.18 | 0.0850 |
| 6 | 2.09 | 0.1554 | 1.96 | 0.0317 |
| 7 | 1.61 | -0.5635 | 1.90 | -0.2807 |
| 8 | 1.80 | -0.5580 | 2.02 | -0.3376 |
| 9 | 2.51 | -0.0532 | 2.56 | 0.0006 |
| 10 | 2.79 | 0.1176 | 2.75 | 0.0767 |
| MD | -0.12 | 0.01 | ||
| MAD | 0.27 | 0.14 | ||
| RMSD | 0.32 | 0.19 | ||