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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.97 | 12.9667 | -10.66 | -1.6551 |
| 2 | -69.86 | -11.3618 | -58.74 | -0.2440 |
| 3 | 2.68 | 4.5794 | -3.01 | -1.1121 |
| 4 | 15.96 | 7.7581 | 5.74 | -2.4600 |
| 5 | -5.81 | -2.7094 | -2.78 | 0.3244 |
| 6 | -6.64 | -7.0442 | 8.36 | 7.9646 |
| MD | 0.70 | 0.47 | ||
| MAD | 7.74 | 2.29 | ||
| RMSD | 8.52 | 3.50 | ||