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 | -9.54 | -0.5392 |
| 2 | -63.72 | -5.2224 |
| 3 | 0.73 | 2.6317 |
| 4 | 12.62 | 4.4199 |
| 5 | -2.45 | 0.6486 |
| 6 | 2.73 | 2.3279 |
| MD | 0.71 | |
| MAD | 2.63 | |
| RMSD | 3.16 | |