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 | 172.09 | 4.2856 |
| 2 | 200.42 | 7.0219 |
| 3 | 217.37 | 7.6653 |
| 4 | 227.83 | 8.1314 |
| 5 | 214.92 | 3.0232 |
| 6 | 174.82 | 3.2194 |
| 7 | 162.06 | 4.6634 |
| 8 | 158.58 | 1.7784 |
| 9 | 195.50 | 2.7984 |
| 10 | 176.59 | 2.3891 |
| 11 | 140.25 | 2.4451 |
| 12 | 107.49 | 1.1904 |
| MD | 4.05 | |
| MAD | 4.05 | |
| RMSD | 4.64 | |