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 | -1.72 | -0.7632 |
| 2 | -2.55 | -0.5182 |
| 3 | 0.74 | 3.2944 |
| 4 | -5.07 | -1.1860 |
| 5 | -11.22 | -4.2128 |
| 6 | -11.72 | -1.7640 |
| 7 | -25.11 | -4.9826 |
| 8 | -32.00 | -6.6349 |
| 9 | -28.18 | -1.7564 |
| 10 | -29.25 | -2.3968 |
| 11 | -13.25 | 13.0768 |
| 12 | -30.67 | -1.4351 |
| 13 | -37.41 | -4.6782 |
| 14 | -44.00 | -10.0873 |
| 15 | -45.97 | -7.0972 |
| 16 | -46.24 | 0.8368 |
| 17 | -52.95 | -4.5302 |
| 18 | -66.21 | -5.7350 |
| 19 | -69.82 | -5.0369 |
| 20 | -66.63 | 2.0949 |
| 21 | -76.34 | 4.3969 |
| 22 | -113.07 | -4.0110 |
| 23 | -134.19 | 0.0993 |
| 24 | -163.27 | -11.6970 |
| 25 | -210.94 | 1.7588 |
| MD | -2.12 | |
| MAD | 4.16 | |
| RMSD | 5.36 | |