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 | -0.52 | -0.5996 | -0.43 | -0.5077 |
| 2 | -0.81 | -1.0894 | -0.37 | -0.6515 |
| 3 | -0.89 | -1.2862 | -0.11 | -0.5084 |
| 4 | -0.74 | -1.3017 | 0.47 | -0.0881 |
| 5 | -0.65 | -1.3040 | 0.82 | 0.1667 |
| 6 | -0.56 | -1.3475 | 1.26 | 0.4688 |
| MD | -1.15 | -0.19 | ||
| MAD | 1.15 | 0.40 | ||
| RMSD | 1.18 | 0.45 | ||