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 | -3.09 | 5.9057 | -4.73 | 4.2726 |
| 2 | -61.95 | -3.4462 | -61.37 | -2.8740 |
| 3 | -1.48 | 0.4197 | -1.63 | 0.2707 |
| 4 | 8.71 | 0.5114 | 8.21 | 0.0053 |
| 5 | -3.33 | -0.2255 | -2.69 | 0.4079 |
| 6 | 1.02 | 0.6160 | 2.80 | 2.4010 |
| MD | 0.63 | 0.75 | ||
| MAD | 1.85 | 1.71 | ||
| RMSD | 2.82 | 2.33 | ||