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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.01 | -0.0916 | 0.02 | -0.0556 |
| 2 | 0.02 | -0.2558 | 0.06 | -0.2234 |
| 3 | -0.11 | -0.5077 | -0.08 | -0.4782 |
| 4 | 0.07 | -0.4881 | 0.10 | -0.4605 |
| 5 | 0.17 | -0.4842 | 0.19 | -0.4556 |
| 6 | 0.30 | -0.4947 | 0.32 | -0.4655 |
| MD | -0.39 | -0.36 | ||
| MAD | 0.39 | 0.36 | ||
| RMSD | 0.42 | 0.39 | ||