All results were obtained with the aug-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 | 28.14 | -1.0621 | 28.14 | -1.0621 |
| 2 | 32.54 | -1.1630 | 32.54 | -1.1630 |
| 3 | 80.78 | 2.3772 | 80.78 | 2.3772 |
| 4 | 29.58 | -2.5224 | 29.58 | -2.5224 |
| 5 | 22.58 | 5.2752 | 22.58 | 5.2752 |
| 6 | 51.75 | 3.7489 | 51.75 | 3.7489 |
| 7 | 86.27 | 2.7722 | 86.27 | 2.7722 |
| 8 | 29.72 | 1.8222 | 29.72 | 1.8222 |
| 9 | 12.80 | -0.5968 | 12.80 | -0.5969 |
| 10 | 0.29 | -0.9062 | 0.29 | -0.9063 |
| 11 | 5.43 | -2.8670 | 5.43 | -2.8670 |
| 12 | 20.42 | 3.6242 | 20.42 | 3.6242 |
| 13 | 44.53 | 2.8281 | 44.53 | 2.8281 |
| 14 | 29.91 | 0.6109 | 29.91 | 0.6109 |
| 15 | 29.19 | 4.0898 | 29.19 | 4.0899 |
| 16 | 32.26 | 0.8643 | 32.26 | 0.8630 |
| 17 | 25.37 | 1.8658 | 25.37 | 1.8658 |
| 18 | 29.68 | 0.8795 | 29.68 | 0.8796 |
| 19 | 56.04 | 1.8426 | 56.04 | 1.8426 |
| 20 | 14.22 | 4.7201 | 14.22 | 4.7201 |
| 21 | 5.59 | 5.7876 | 5.59 | 5.7876 |
| 22 | 106.06 | 16.5556 | 106.06 | 16.5556 |
| 23 | 28.13 | 3.2329 | 28.13 | 3.2329 |
| 24 | 43.10 | 5.0957 | 43.10 | 5.0957 |
| 25 | 55.61 | 0.9106 | 55.61 | 0.9110 |
| MD | 2.39 | 2.39 | ||
| MAD | 3.12 | 3.12 | ||
| RMSD | 4.43 | 4.43 | ||