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 | -1.64 | 0.2590 |
| 2 | 5.48 | -2.2577 |
| 3 | -70.30 | -6.4967 |
| 4 | -1.88 | 0.0597 |
| 5 | 1.55 | -1.8247 |
| 6 | -62.14 | -4.9878 |
| MD | -2.54 | |
| MAD | 2.65 | |
| RMSD | 3.55 | |