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 | -1.42 | -1.5555 | -1.03 | -1.1727 |
| 2 | -1.85 | -2.7457 | -1.62 | -2.5187 |
| 3 | 0.50 | -0.6540 | 1.48 | 0.3251 |
| 4 | -0.52 | -1.3133 | -0.24 | -1.0296 |
| 5 | 0.69 | -0.6197 | 1.46 | 0.1521 |
| 6 | -0.93 | -2.7962 | -0.70 | -2.5687 |
| 7 | 1.67 | -0.7030 | 1.67 | -0.7016 |
| 8 | 1.36 | -0.7124 | 2.19 | 0.1218 |
| 9 | 2.31 | -0.1991 | 2.67 | 0.1643 |
| 10 | 0.67 | -1.3703 | 0.84 | -1.1964 |
| MD | -1.27 | -0.84 | ||
| MAD | 1.27 | 1.00 | ||
| RMSD | 1.52 | 1.32 | ||