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 | -0.70 | -2.3164 |
| 2 | 21.46 | -0.4246 |
| 3 | 5.69 | -1.5071 |
| 4 | 0.97 | -0.0214 |
| 5 | 0.85 | -0.0751 |
| 6 | 2.79 | 0.1724 |
| 7 | 9.24 | -1.9120 |
| 8 | 21.63 | -1.2717 |
| 9 | 6.85 | -0.0916 |
| 10 | 2.79 | -0.7946 |
| 11 | -0.85 | -2.7568 |
| 12 | 50.07 | 3.1239 |
| 13 | 37.97 | 1.9341 |
| 14 | 23.21 | -0.9931 |
| 15 | 7.87 | 0.6065 |
| 16 | 8.44 | -2.3713 |
| 17 | 27.43 | 0.4468 |
| 18 | 10.83 | -0.3344 |
| 19 | 4.57 | -0.0289 |
| 20 | 18.46 | -1.7744 |
| 21 | 1.04 | 0.1008 |
| 22 | 3.93 | 0.7011 |
| 23 | 5.31 | 0.0509 |
| 24 | 11.89 | -0.6329 |
| 25 | 25.98 | -0.5060 |
| 26 | 17.29 | -0.8707 |
| 27 | 65.58 | 1.4084 |
| 28 | 31.10 | -0.1194 |
| 29 | 12.87 | 0.9676 |
| 30 | 9.98 | 0.4771 |
| 31 | 16.22 | 2.1696 |
| 32 | 6.50 | -0.6004 |
| 33 | 10.54 | 4.9175 |
| 34 | 7.53 | 0.2743 |
| MD | -0.06 | |
| MAD | 1.08 | |
| RMSD | 1.53 | |