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 | 0.73 | -0.1028 | 0.68 | -0.1505 |
| 2 | 2.17 | -0.4320 | 2.30 | -0.3000 |
| 3 | 2.79 | -0.5842 | 2.87 | -0.5007 |
| 4 | 4.59 | -0.2839 | 4.58 | -0.2908 |
| 5 | 4.97 | -0.2134 | 5.02 | -0.1617 |
| 6 | 3.44 | -1.0333 | 3.34 | -1.1320 |
| 7 | 3.55 | -1.1265 | 3.44 | -1.2352 |
| 8 | 6.27 | -0.4247 | 6.37 | -0.3240 |
| 9 | 6.06 | -0.6933 | 6.16 | -0.5886 |
| 10 | 4.90 | -1.1848 | 4.87 | -1.2133 |
| 11 | 4.91 | -1.1401 | 4.89 | -1.1555 |
| 12 | 6.11 | -0.0645 | 6.13 | -0.0370 |
| 13 | 6.03 | -0.7158 | 6.09 | -0.6562 |
| 14 | 5.96 | -0.7518 | 6.00 | -0.7065 |
| 15 | 0.10 | -0.1681 | 0.13 | -0.1424 |
| 16 | 6.39 | 0.4742 | 6.17 | 0.2482 |
| 17 | 5.12 | -0.1652 | 4.83 | -0.4589 |
| MD | -0.51 | -0.52 | ||
| MAD | 0.56 | 0.55 | ||
| RMSD | 0.67 | 0.68 | ||