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 | 36.06 | -2.3446 | 36.01 | -2.3911 |
| 2 | 22.41 | -2.5887 | 22.39 | -2.6092 |
| 3 | 16.67 | -2.5250 | 16.66 | -2.5438 |
| 4 | 78.46 | -4.7408 | 78.67 | -4.5301 |
| 5 | 57.10 | 2.5013 | 57.55 | 2.9518 |
| 6 | 53.82 | 6.7160 | 54.14 | 7.0368 |
| MD | -0.50 | -0.35 | ||
| MAD | 3.57 | 3.68 | ||
| RMSD | 3.92 | 4.04 | ||