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 | 0.68 | -0.6184 | 1.05 | -0.2523 |
| 2 | 1.83 | -0.1380 | 2.50 | 0.5313 |
| 3 | 1.59 | -1.2042 | 2.56 | -0.2252 |
| 4 | 1.84 | -1.8373 | 3.17 | -0.5142 |
| 5 | 0.19 | -4.4169 | 1.87 | -2.7427 |
| 6 | 3.17 | -2.4266 | 5.22 | -0.3755 |
| MD | -1.77 | -0.60 | ||
| MAD | 1.77 | 0.77 | ||
| RMSD | 2.26 | 1.18 | ||