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 | 42.74 | 6.9357 | 42.78 | 6.9795 |
| 2 | 58.40 | 5.7959 | 58.47 | 5.8688 |
| 3 | 37.57 | 6.1749 | 37.75 | 6.3474 |
| 4 | 35.26 | 6.8554 | 35.48 | 7.0840 |
| 5 | 42.87 | 5.0652 | 43.32 | 5.5155 |
| 6 | 34.59 | 4.5888 | 35.19 | 5.1942 |
| 7 | 25.98 | 4.5765 | 26.79 | 5.3924 |
| MD | 5.71 | 6.05 | ||
| MAD | 5.71 | 6.05 | ||
| RMSD | 5.79 | 6.10 | ||