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 | 165.65 | -2.1457 | 165.66 | -2.1443 |
| 2 | 187.83 | -5.5694 | 187.86 | -5.5383 |
| 3 | 203.78 | -5.9186 | 203.82 | -5.8830 |
| 4 | 214.13 | -5.5690 | 214.17 | -5.5311 |
| 5 | 207.64 | -4.2640 | 207.64 | -4.2638 |
| 6 | 170.37 | -1.2307 | 170.37 | -1.2306 |
| 7 | 153.47 | -3.9329 | 153.47 | -3.9318 |
| 8 | 163.18 | 6.3806 | 163.19 | 6.3860 |
| 9 | 195.23 | 2.5277 | 195.23 | 2.5302 |
| 10 | 172.32 | -1.8801 | 172.32 | -1.8796 |
| 11 | 134.65 | -3.1496 | 134.65 | -3.1495 |
| 12 | 107.38 | 1.0805 | 107.38 | 1.0805 |
| MD | -1.97 | -1.96 | ||
| MAD | 3.64 | 3.63 | ||
| RMSD | 4.07 | 4.06 | ||