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 | -0.81 | -2.1061 | 0.89 | -0.4059 |
| 2 | -0.91 | -2.8806 | 1.65 | -0.3215 |
| 3 | -0.65 | -3.4420 | 3.06 | 0.2678 |
| 4 | -0.43 | -4.1122 | 4.47 | 0.7930 |
| 5 | -0.37 | -4.9799 | 5.71 | 1.1014 |
| 6 | 0.13 | -5.4651 | 7.67 | 2.0715 |
| MD | -3.83 | 0.58 | ||
| MAD | 3.83 | 0.83 | ||
| RMSD | 4.00 | 1.04 | ||