All results were obtained with the aug-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 | 23.68 | -5.5222 | 23.68 | -5.5222 |
| 2 | 25.41 | -8.2856 | 25.41 | -8.2856 |
| 3 | 66.80 | -11.5982 | 66.80 | -11.5982 |
| 4 | 26.53 | -5.5742 | 26.53 | -5.5742 |
| 5 | 17.53 | 0.2270 | 17.53 | 0.2270 |
| 6 | 45.37 | -2.6289 | 45.37 | -2.6289 |
| 7 | 79.14 | -4.3637 | 79.14 | -4.3637 |
| 8 | 23.87 | -4.0346 | 23.87 | -4.0346 |
| 9 | 8.19 | -5.2142 | 8.16 | -5.2352 |
| 10 | -7.85 | -9.0496 | -7.87 | -9.0717 |
| 11 | 0.30 | -8.0009 | 0.30 | -8.0009 |
| 12 | 6.39 | -10.4063 | 6.39 | -10.4069 |
| 13 | 29.61 | -12.0876 | 29.61 | -12.0876 |
| 14 | 24.94 | -4.3592 | 24.94 | -4.3590 |
| 15 | 22.70 | -2.3985 | 22.71 | -2.3901 |
| 16 | 25.79 | -5.6095 | 25.75 | -5.6479 |
| 17 | 20.02 | -3.4760 | 20.02 | -3.4760 |
| 18 | 23.19 | -5.6149 | 23.19 | -5.6120 |
| 19 | 48.00 | -6.1988 | 48.00 | -6.1988 |
| 20 | 4.52 | -4.9791 | 4.52 | -4.9783 |
| 21 | -0.09 | 0.1102 | -0.09 | 0.1108 |
| 22 | 92.88 | 3.3822 | 92.88 | 3.3822 |
| 23 | 25.58 | 0.6767 | 25.58 | 0.6774 |
| 24 | 34.96 | -3.0446 | 34.96 | -3.0409 |
| 25 | 60.33 | 5.6275 | 60.46 | 5.7595 |
| MD | -4.50 | -4.49 | ||
| MAD | 5.30 | 5.31 | ||
| RMSD | 6.17 | 6.17 | ||