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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.81 | 0.2883 | 1.80 | 0.2788 |
| 2 | 2.21 | 0.6048 | 2.20 | 0.5914 |
| 3 | 2.14 | 0.1873 | 2.11 | 0.1667 |
| 4 | 2.50 | 0.7014 | 2.48 | 0.6818 |
| 5 | 2.11 | 0.0168 | 2.11 | 0.0118 |
| 6 | 2.40 | 0.4670 | 2.37 | 0.4418 |
| 7 | 2.39 | 0.2137 | 2.37 | 0.1954 |
| 8 | 2.53 | 0.1705 | 2.52 | 0.1620 |
| 9 | 3.40 | 0.8387 | 3.37 | 0.8070 |
| 10 | 3.16 | 0.4871 | 3.14 | 0.4611 |
| MD | 0.40 | 0.38 | ||
| MAD | 0.40 | 0.38 | ||
| RMSD | 0.47 | 0.45 | ||