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 | -2.29 | -0.3853 | -2.33 | -0.4346 |
| 2 | 3.38 | -4.3583 | 3.36 | -4.3782 |
| 3 | -77.95 | -14.1530 | -77.96 | -14.1641 |
| 4 | -2.60 | -0.6571 | -2.68 | -0.7387 |
| 5 | -0.13 | -3.4951 | -0.15 | -3.5236 |
| 6 | -72.29 | -15.1365 | -72.30 | -15.1507 |
| MD | -6.36 | -6.40 | ||
| MAD | 6.36 | 6.40 | ||
| RMSD | 8.77 | 8.78 | ||