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 | 1.43 | -0.0895 | 1.40 | -0.1175 |
| 2 | 1.72 | 0.1126 | 1.70 | 0.0886 |
| 3 | 2.43 | 0.4804 | 2.40 | 0.4505 |
| 4 | 2.05 | 0.2512 | 2.01 | 0.2139 |
| 5 | 2.31 | 0.2077 | 2.31 | 0.2121 |
| 6 | 2.16 | 0.2226 | 2.13 | 0.1929 |
| 7 | 2.47 | 0.2905 | 2.45 | 0.2711 |
| 8 | 2.62 | 0.2605 | 2.62 | 0.2578 |
| 9 | 3.13 | 0.5639 | 3.09 | 0.5236 |
| 10 | 2.97 | 0.2957 | 2.94 | 0.2708 |
| MD | 0.26 | 0.24 | ||
| MAD | 0.28 | 0.26 | ||
| RMSD | 0.31 | 0.29 | ||