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 | 40.42 | 2.0163 | 40.64 | 2.2440 |
| 2 | 25.29 | 0.2869 | 26.10 | 1.1006 |
| 3 | 17.46 | -1.7391 | 18.73 | -0.4720 |
| 4 | 72.17 | -11.0340 | 74.07 | -9.1313 |
| 5 | 35.59 | -19.0142 | 41.41 | -13.1870 |
| 6 | 28.84 | -18.2619 | 37.88 | -9.2246 |
| MD | -7.96 | -4.78 | ||
| MAD | 8.73 | 5.89 | ||
| RMSD | 11.72 | 7.62 | ||