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 | 0.76 | -0.0696 |
| 2 | 2.64 | 0.0401 |
| 3 | 3.27 | -0.1019 |
| 4 | 4.36 | -0.5122 |
| 5 | 4.79 | -0.3899 |
| 6 | 4.15 | -0.3225 |
| 7 | 4.20 | -0.4824 |
| 8 | 5.88 | -0.8089 |
| 9 | 6.00 | -0.7521 |
| 10 | 5.46 | -0.6204 |
| 11 | 5.58 | -0.4681 |
| 12 | 5.81 | -0.3582 |
| 13 | 6.03 | -0.7222 |
| 14 | 5.58 | -1.1306 |
| 15 | 0.12 | -0.1532 |
| 16 | 5.45 | -0.4706 |
| 17 | 4.01 | -1.2824 |
| MD | -0.51 | |
| MAD | 0.51 | |
| RMSD | 0.61 | |