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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.19 | -0.1081 | 1.42 | 0.1219 |
| 2 | 2.03 | 0.0601 | 2.45 | 0.4831 |
| 3 | 3.12 | 0.3316 | 3.77 | 0.9795 |
| 4 | 3.86 | 0.1752 | 4.75 | 1.0658 |
| 5 | 5.14 | 0.5292 | 6.28 | 1.6717 |
| 6 | 6.08 | 0.4781 | 7.47 | 1.8745 |
| MD | 0.24 | 1.03 | ||
| MAD | 0.28 | 1.03 | ||
| RMSD | 0.33 | 1.20 | ||