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 | 9.62 | 18.6216 | -2.16 | 6.8393 |
| 2 | -74.89 | -16.3914 | -67.05 | -8.5511 |
| 3 | 5.46 | 7.3556 | 1.49 | 3.3919 |
| 4 | 21.82 | 13.6160 | 14.37 | 6.1720 |
| 5 | -6.52 | -3.4190 | -3.71 | -0.6074 |
| 6 | -12.94 | -13.3415 | -1.11 | -1.5082 |
| MD | 1.07 | 0.96 | ||
| MAD | 12.12 | 4.51 | ||
| RMSD | 13.19 | 5.36 | ||