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 | 37.07 | -3.5237 |
| 2 | 9.04 | -2.6358 |
| 3 | 34.00 | -0.9365 |
| 4 | 29.40 | 3.5084 |
| 5 | 17.83 | -0.9559 |
| 6 | 16.92 | -1.3806 |
| 7 | 20.14 | -2.1730 |
| 8 | 5.60 | -2.3092 |
| 9 | 42.48 | 4.3456 |
| 10 | -0.18 | -1.1379 |
| 11 | 31.06 | -4.0222 |
| 12 | 4.86 | -0.3378 |
| 13 | 5.24 | 1.3678 |
| 14 | 22.04 | -0.5496 |
| 15 | 11.06 | -0.0127 |
| 16 | 19.40 | -6.6790 |
| 17 | 16.90 | -0.1171 |
| 18 | 4.73 | 0.2070 |
| 19 | 7.89 | -5.4887 |
| 20 | -4.86 | -5.3382 |
| 21 | 21.62 | -5.9869 |
| 22 | 14.94 | -1.1099 |
| MD | -1.60 | |
| MAD | 2.46 | |
| RMSD | 3.19 | |