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 | -18.15 | -9.1492 | -21.19 | -12.1892 |
| 2 | -58.53 | -0.0313 | -57.32 | 1.1819 |
| 3 | -2.21 | -0.3136 | -2.75 | -0.8486 |
| 4 | 6.79 | -1.4094 | 5.49 | -2.7051 |
| 5 | -4.36 | -1.2634 | -3.31 | -0.2148 |
| 6 | -1.90 | -2.2994 | 1.18 | 0.7760 |
| MD | -2.41 | -2.33 | ||
| MAD | 2.41 | 2.99 | ||
| RMSD | 3.93 | 5.14 | ||