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 | -3.38 | -3.5164 | -0.59 | -0.7266 |
| 2 | -0.75 | -1.6451 | 0.56 | -0.3371 |
| 3 | -3.35 | -4.5046 | 1.05 | -0.0986 |
| 4 | -1.92 | -2.7084 | 0.25 | -0.5394 |
| 5 | -2.90 | -4.2139 | 0.86 | -0.4544 |
| 6 | 0.29 | -1.5812 | 1.46 | -0.4125 |
| 7 | 1.43 | -0.9422 | 2.12 | -0.2486 |
| 8 | -1.96 | -4.0288 | 2.09 | 0.0208 |
| 9 | -0.83 | -3.3442 | 1.61 | -0.8981 |
| 10 | -0.77 | -2.8068 | 1.37 | -0.6719 |
| MD | -2.93 | -0.44 | ||
| MAD | 2.93 | 0.44 | ||
| RMSD | 3.15 | 0.51 | ||