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 | -0.07 | 0.9345 | 0.16 | 1.1612 |
| 2 | -36.13 | -22.8271 | -33.24 | -19.9392 |
| 3 | -11.85 | 2.4464 | -11.86 | 2.4353 |
| 4 | -3.23 | 15.9661 | -13.18 | 6.0157 |
| 5 | -13.74 | 5.7591 | -14.00 | 5.5037 |
| 6 | -18.14 | 8.7645 | -18.75 | 8.1464 |
| 7 | -35.35 | 2.7452 | -36.71 | 1.3897 |
| 8 | -88.81 | -0.4078 | -88.86 | -0.4598 |
| 9 | -79.64 | 21.3596 | -84.25 | 16.7491 |
| MD | 3.86 | 2.33 | ||
| MAD | 9.02 | 6.87 | ||
| RMSD | 12.28 | 9.55 | ||