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 | -0.34 | -0.4818 |
| 2 | -0.22 | -1.1169 |
| 3 | 1.30 | 0.1500 |
| 4 | 0.50 | -0.2907 |
| 5 | 1.21 | -0.1045 |
| 6 | 0.40 | -1.4686 |
| 7 | 1.64 | -0.7323 |
| 8 | 2.16 | 0.0928 |
| 9 | 1.50 | -1.0146 |
| 10 | 1.30 | -0.7424 |
| MD | -0.57 | |
| MAD | 0.62 | |
| RMSD | 0.77 | |