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 | 36.45 | 0.6460 |
| 2 | 47.62 | -4.9750 |
| 3 | 27.11 | -4.2937 |
| 4 | 24.22 | -4.1751 |
| 5 | 36.24 | -1.5590 |
| 6 | 28.92 | -1.0837 |
| 7 | 20.87 | -0.5304 |
| MD | -2.28 | |
| MAD | 2.47 | |
| RMSD | 3.05 | |