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 | -0.13 | -1.4234 | -0.05 | -1.3415 |
| 2 | 2.10 | -0.3239 | 2.17 | -0.2542 |
| 3 | 0.55 | -0.8475 | 0.62 | -0.7792 |
| 4 | 0.20 | -0.6521 | 0.26 | -0.5944 |
| 5 | 0.33 | -0.8324 | 0.40 | -0.7646 |
| 6 | 0.47 | -0.9534 | 0.55 | -0.8716 |
| 7 | -0.43 | -1.1237 | -0.38 | -1.0688 |
| 8 | 0.54 | -0.7801 | 0.66 | -0.6633 |
| 9 | -0.38 | -1.0620 | -0.30 | -0.9814 |
| 10 | 0.19 | -0.2524 | 0.27 | -0.1689 |
| 11 | 0.29 | -0.5105 | 0.36 | -0.4374 |
| 12 | 0.38 | -0.6610 | 0.45 | -0.5903 |
| 13 | 0.39 | -0.8977 | 0.46 | -0.8289 |
| 14 | -0.23 | -0.9272 | -0.15 | -0.8477 |
| 15 | 0.53 | -0.7749 | 0.60 | -0.6955 |
| 16 | 1.64 | -0.0600 | 1.70 | -0.0028 |
| 17 | 0.37 | -0.7670 | 0.44 | -0.6958 |
| 18 | 1.58 | -0.6154 | 1.65 | -0.5479 |
| 19 | 1.64 | -0.4274 | 1.71 | -0.3557 |
| 20 | 1.16 | -0.4764 | 1.24 | -0.4003 |
| 21 | 3.16 | 0.3636 | 3.24 | 0.4446 |
| 22 | -0.02 | -0.6012 | 0.04 | -0.5390 |
| 23 | 0.05 | -0.6260 | 0.10 | -0.5791 |
| 24 | -0.20 | -0.6994 | -0.13 | -0.6321 |
| 25 | 0.86 | -0.3828 | 0.90 | -0.3389 |
| 26 | 0.72 | -0.5151 | 0.78 | -0.4587 |
| 27 | 0.07 | -0.7729 | 0.13 | -0.7070 |
| 28 | 3.03 | -0.2586 | 3.09 | -0.1978 |
| MD | -0.64 | -0.57 | ||
| MAD | 0.66 | 0.60 | ||
| RMSD | 0.73 | 0.66 | ||