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 | 75.40 | 17.9569 | 75.40 | 17.9593 |
| 2 | 41.11 | 5.7662 | 42.11 | 6.7699 |
| 3 | 47.89 | 10.6414 | 48.75 | 11.4978 |
| 4 | 34.93 | -0.3526 | 37.10 | 1.8198 |
| 5 | 27.02 | 4.4467 | 28.33 | 5.7606 |
| 6 | 3.70 | 4.7103 | 3.31 | 4.3189 |
| 7 | 0.92 | -0.1553 | 1.44 | 0.3634 |
| 8 | 4.35 | -5.1507 | 4.52 | -4.9835 |
| 9 | 11.86 | 1.3569 | 12.75 | 2.2501 |
| 10 | 76.80 | 7.2385 | 78.97 | 9.4121 |
| 11 | 114.74 | 20.3755 | 114.81 | 20.4522 |
| MD | 6.08 | 6.87 | ||
| MAD | 7.10 | 7.78 | ||
| RMSD | 9.57 | 9.97 | ||