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 | 3.07 | -0.0992 |
| 2 | 5.15 | 0.1342 |
| 3 | 19.50 | 0.6996 |
| 4 | 16.30 | 0.1803 |
| 5 | 20.59 | -0.0968 |
| 6 | 17.23 | 0.2256 |
| 7 | 16.48 | -0.2564 |
| 8 | 0.39 | -0.1352 |
| 9 | 1.71 | 0.2125 |
| 10 | 1.64 | 0.1900 |
| 11 | 3.38 | 0.7596 |
| 12 | 4.18 | -0.0170 |
| 13 | 9.74 | -0.0012 |
| 14 | 5.19 | 0.6022 |
| 15 | 11.78 | 0.1233 |
| 16 | 1.66 | 0.1450 |
| 17 | 3.75 | 0.4638 |
| 18 | 2.58 | 0.2620 |
| 19 | 4.81 | 0.2552 |
| 20 | 2.88 | 0.1670 |
| 21 | 5.58 | -0.0402 |
| 22 | 7.12 | 0.0291 |
| MD | 0.17 | |
| MAD | 0.23 | |
| RMSD | 0.31 | |