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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.86 | 0.2654 | 0.76 | 0.1615 |
| 2 | 0.92 | 0.3029 | 0.80 | 0.1844 |
| 3 | 1.68 | 0.7176 | 1.34 | 0.3836 |
| 4 | 3.43 | 0.6178 | 3.12 | 0.3034 |
| 5 | 0.89 | 0.2926 | 0.75 | 0.1552 |
| 6 | 0.95 | 0.3444 | 0.81 | 0.2087 |
| 7 | 1.81 | 0.8711 | 1.41 | 0.4744 |
| 8 | 1.84 | 0.6664 | 1.56 | 0.3825 |
| 9 | 1.84 | 0.5333 | 1.59 | 0.2901 |
| 10 | 2.66 | 1.4140 | 2.05 | 0.7952 |
| 11 | 3.39 | 0.7533 | 3.00 | 0.3669 |
| 12 | 3.42 | 0.6790 | 3.06 | 0.3181 |
| 13 | 4.31 | 1.0239 | 3.83 | 0.5423 |
| 14 | 4.18 | 1.0926 | 3.53 | 0.4439 |
| 15 | 5.98 | 1.0593 | 5.33 | 0.4064 |
| MD | 0.71 | 0.36 | ||
| MAD | 0.71 | 0.36 | ||
| RMSD | 0.78 | 0.40 | ||