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 | 0.87 | -0.6473 | 1.05 | -0.4762 |
| 2 | 1.58 | -0.0321 | 1.51 | -0.1003 |
| 3 | 1.93 | -0.0179 | 2.00 | 0.0538 |
| 4 | 1.05 | -0.7492 | 1.15 | -0.6495 |
| 5 | 1.89 | -0.2036 | 2.00 | -0.0965 |
| 6 | 1.90 | -0.0378 | 1.83 | -0.1045 |
| 7 | 1.52 | -0.6541 | 1.66 | -0.5192 |
| 8 | 1.74 | -0.6217 | 1.85 | -0.5088 |
| 9 | 1.89 | -0.6744 | 1.90 | -0.6602 |
| 10 | 2.43 | -0.2425 | 2.41 | -0.2623 |
| MD | -0.39 | -0.33 | ||
| MAD | 0.39 | 0.34 | ||
| RMSD | 0.49 | 0.41 | ||