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 | 0.46 | 1.4632 | 0.47 | 1.4668 |
| 2 | -19.70 | -6.4050 | -20.69 | -7.3933 |
| 3 | -11.68 | 2.6159 | -11.68 | 2.6213 |
| 4 | -14.26 | 4.9426 | -16.78 | 2.4187 |
| 5 | -23.86 | -4.3590 | -23.81 | -4.3081 |
| 6 | -6.03 | 20.8700 | -6.08 | 20.8237 |
| 7 | -31.00 | 7.0998 | -31.20 | 6.8967 |
| 8 | -103.88 | -15.4814 | -103.88 | -15.4820 |
| 9 | -105.69 | -4.6884 | -106.22 | -5.2200 |
| MD | 0.67 | 0.20 | ||
| MAD | 7.55 | 7.40 | ||
| RMSD | 9.67 | 9.64 | ||