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 | 0.18 | 0.0959 | 0.18 | 0.0991 |
| 2 | 0.11 | -0.1685 | 0.11 | -0.1664 |
| 3 | 0.12 | -0.2811 | 0.12 | -0.2792 |
| 4 | 0.20 | -0.3570 | 0.20 | -0.3553 |
| 5 | 0.25 | -0.4026 | 0.25 | -0.4008 |
| 6 | 0.30 | -0.4883 | 0.30 | -0.4864 |
| MD | -0.27 | -0.26 | ||
| MAD | 0.30 | 0.30 | ||
| RMSD | 0.33 | 0.33 | ||