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 | -0.02 | -0.1007 |
| 2 | 0.04 | -0.2430 |
| 3 | 0.19 | -0.2135 |
| 4 | 0.41 | -0.1454 |
| 5 | 0.18 | RMS= |
| 6 | 0.18 | RMS= |
| MD | -0.18 | |
| MAD | 0.18 | |
| RMSD | 0.18 | |