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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.09 | -0.2149 | 1.29 | -0.0141 |
| 2 | 1.66 | -0.3104 | 2.03 | 0.0603 |
| 3 | 2.41 | -0.3753 | 2.99 | 0.2006 |
| 4 | 3.20 | -0.4829 | 3.99 | 0.3133 |
| 5 | 3.97 | -0.6370 | 5.00 | 0.3868 |
| 6 | 5.15 | -0.4475 | 6.40 | 0.8036 |
| MD | -0.41 | 0.29 | ||
| MAD | 0.41 | 0.30 | ||
| RMSD | 0.43 | 0.40 | ||