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 | 0.88 | 0.0511 | 0.78 | -0.0493 |
| 2 | 1.99 | -0.6149 | 2.44 | -0.1578 |
| 3 | 2.82 | -0.5509 | 3.16 | -0.2065 |
| 4 | 4.17 | -0.6991 | 4.64 | -0.2258 |
| 5 | 4.38 | -0.7987 | 4.93 | -0.2548 |
| 6 | 4.35 | -0.1235 | 4.55 | 0.0800 |
| 7 | 4.50 | -0.1829 | 4.74 | 0.0632 |
| 8 | 5.63 | -1.0642 | 6.33 | -0.3638 |
| 9 | 5.75 | -0.9987 | 6.53 | -0.2232 |
| 10 | 5.52 | -0.5580 | 6.05 | -0.0298 |
| 11 | 5.53 | -0.5164 | 6.05 | -0.0035 |
| 12 | 5.74 | -0.4331 | 5.91 | -0.2609 |
| 13 | 6.06 | -0.6922 | 6.76 | 0.0148 |
| 14 | 6.01 | -0.6975 | 6.53 | -0.1824 |
| 15 | 0.12 | -0.1519 | 0.01 | -0.2599 |
| 16 | 7.32 | 1.3987 | 5.59 | -0.3312 |
| 17 | 5.72 | 0.4272 | 4.16 | -1.1272 |
| MD | -0.36 | -0.21 | ||
| MAD | 0.59 | 0.23 | ||
| RMSD | 0.68 | 0.34 | ||