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 | 31.96 | -3.8411 | 32.37 | -3.4332 |
| 2 | 45.06 | -7.5371 | 45.67 | -6.9304 |
| 3 | 22.42 | -8.9844 | 24.05 | -7.3450 |
| 4 | 18.93 | -9.4702 | 21.25 | -7.1519 |
| 5 | 30.43 | -7.3702 | 31.89 | -5.9068 |
| 6 | 23.25 | -6.7471 | 25.42 | -4.5793 |
| 7 | 15.45 | -5.9515 | 18.43 | -2.9750 |
| MD | -7.13 | -5.47 | ||
| MAD | 7.13 | 5.47 | ||
| RMSD | 7.34 | 5.73 | ||