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), root mean square (RMSD),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.11 | 0.0282 | 0.12 | 0.0424 |
| 2 | 0.06 | -0.2193 | 0.07 | -0.2090 |
| 3 | 0.12 | -0.2790 | 0.13 | -0.2699 |
| 4 | 0.07 | -0.4930 | 0.08 | -0.4847 |
| 5 | 0.03 | -0.6208 | 0.04 | -0.6121 |
| 6 | 0.01 | -0.7819 | 0.02 | -0.7731 |
| MD | -0.39 | -0.38 | ||
| MAD | 0.40 | 0.40 | ||
| RMSD | 0.48 | 0.47 | ||