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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 38.46 | 0.0610 |
| 2 | 25.16 | 0.1565 |
| 3 | 18.66 | -0.5397 |
| 4 | 78.28 | -4.9173 |
| 5 | 51.50 | -3.1016 |
| 6 | 43.37 | -3.7296 |
| MD | -2.01 | |
| MAD | 2.08 | |
| RMSD | 2.83 | |