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 | -1.52 | 0.3831 | -1.78 | 0.1158 |
| 2 | 4.68 | -3.0587 | 4.54 | -3.2026 |
| 3 | -67.04 | -3.2448 | -67.16 | -3.3594 |
| 4 | -2.10 | -0.1593 | -2.51 | -0.5720 |
| 5 | -0.28 | -3.6458 | -0.55 | -3.9194 |
| 6 | -61.37 | -4.2235 | -61.55 | -4.4050 |
| MD | -2.32 | -2.56 | ||
| MAD | 2.45 | 2.60 | ||
| RMSD | 2.92 | 3.07 | ||