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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 38.34 | 2.9961 | 38.33 | 2.9936 |
| 2 | 35.58 | 4.6647 | 35.13 | 4.2109 |
| 3 | 32.42 | 4.1212 | 32.61 | 4.3097 |
| 4 | 44.99 | 5.4255 | 44.84 | 5.2787 |
| 5 | 29.56 | 1.3822 | 29.74 | 1.5563 |
| 6 | 43.21 | 7.5696 | 42.02 | 6.3820 |
| 7 | 30.82 | 8.6814 | 27.00 | 4.8645 |
| 8 | 27.54 | 9.2758 | 23.45 | 5.1909 |
| 9 | 27.13 | 17.3311 | 21.10 | 11.2953 |
| 10 | 30.75 | 7.2017 | 30.59 | 7.0416 |
| 11 | 34.96 | 8.6625 | 33.10 | 6.7961 |
| 12 | 27.56 | 9.4623 | 25.59 | 7.4925 |
| 13 | 22.27 | 10.0678 | 19.84 | 7.6443 |
| 14 | 21.07 | 9.9657 | 18.83 | 7.7264 |
| 15 | 13.42 | 8.1173 | 11.10 | 5.7968 |
| 16 | 12.59 | 8.5867 | 10.00 | 5.9957 |
| 17 | 19.42 | 7.9174 | 16.58 | 5.0838 |
| 18 | 12.38 | 8.3829 | 9.29 | 5.2898 |
| 19 | 5.97 | 7.3707 | 2.80 | 4.2012 |
| 20 | 27.92 | 12.9320 | 23.86 | 8.8790 |
| 21 | 27.13 | 13.5986 | 23.17 | 9.6436 |
| 22 | 32.28 | 12.4728 | 28.82 | 9.0092 |
| 23 | 38.59 | 13.2400 | 34.87 | 9.5188 |
| 24 | 32.43 | 14.3333 | 28.61 | 10.5131 |
| 25 | 32.35 | 14.1576 | 28.16 | 9.9689 |
| 26 | 42.73 | 14.6535 | 38.71 | 10.6333 |
| MD | 9.33 | 6.82 | ||
| MAD | 9.33 | 6.82 | ||
| RMSD | 10.09 | 7.26 | ||