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 | 35.04 | -0.7582 | 35.80 | 0.0048 |
| 2 | 48.78 | -3.8208 | 49.90 | -2.6991 |
| 3 | 25.17 | -6.2319 | 28.25 | -3.1533 |
| 4 | 20.54 | -7.8593 | 24.91 | -3.4881 |
| 5 | 33.01 | -4.7946 | 35.34 | -2.4599 |
| 6 | 23.77 | -6.2319 | 27.31 | -2.6915 |
| 7 | 13.56 | -7.8376 | 18.47 | -2.9278 |
| MD | -5.36 | -2.49 | ||
| MAD | 5.36 | 2.49 | ||
| RMSD | 5.84 | 2.71 | ||