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 | 71.23 | 13.7896 |
| 2 | 41.49 | 6.1477 |
| 3 | 47.29 | 10.0435 |
| 4 | 38.70 | 3.4170 |
| 5 | 28.75 | 6.1821 |
| 6 | 5.34 | 6.3540 |
| 7 | 0.62 | -0.4602 |
| 8 | 3.60 | -5.8959 |
| 9 | 11.16 | 0.6567 |
| 10 | 79.58 | 10.0160 |
| 11 | 109.02 | 14.6630 |
| MD | 5.90 | |
| MAD | 7.06 | |
| RMSD | 8.37 | |