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 | 0.50 | -0.1022 |
| 2 | 0.62 | 0.0025 |
| 3 | 0.72 | -0.2370 |
| 4 | 2.59 | -0.2245 |
| 5 | 0.48 | -0.1129 |
| 6 | 0.54 | -0.0647 |
| 7 | 0.70 | -0.2347 |
| 8 | 1.01 | -0.1638 |
| 9 | 1.07 | -0.2340 |
| 10 | 0.90 | -0.3545 |
| 11 | 2.23 | -0.4014 |
| 12 | 2.37 | -0.3682 |
| 13 | 2.97 | -0.3161 |
| 14 | 2.58 | -0.5048 |
| 15 | 4.32 | -0.6090 |
| MD | -0.26 | |
| MAD | 0.26 | |
| RMSD | 0.31 | |