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 | 13.11 | 22.1081 | 11.25 | 20.2489 |
| 2 | -70.54 | -12.0400 | -69.87 | -11.3693 |
| 3 | -0.37 | 1.5314 | -0.58 | 1.3205 |
| 4 | 9.58 | 1.3837 | 8.95 | 0.7489 |
| 5 | -2.69 | 0.4131 | -1.98 | 1.1226 |
| 6 | 2.23 | 1.8253 | 4.25 | 3.8508 |
| MD | 2.54 | 2.65 | ||
| MAD | 6.55 | 6.44 | ||
| RMSD | 10.34 | 9.64 | ||