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 | 1.34 | -0.1801 |
| 2 | 2.11 | 0.4979 |
| 3 | 2.60 | 0.6511 |
| 4 | 1.95 | 0.1564 |
| 5 | 2.03 | -0.0713 |
| 6 | 2.50 | 0.5684 |
| 7 | 1.72 | -0.4578 |
| 8 | 1.82 | -0.5398 |
| 9 | 2.88 | 0.3225 |
| 10 | 3.01 | 0.3355 |
| MD | 0.13 | |
| MAD | 0.38 | |
| RMSD | 0.42 | |