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 | 25.28 | -15.3076 | 32.37 | -8.2180 |
| 2 | 11.70 | 0.0168 | 11.40 | -0.2844 |
| 3 | 27.71 | -7.2292 | 28.85 | -6.0914 |
| 4 | 27.22 | 1.3314 | 27.33 | 1.4433 |
| 5 | 10.49 | -8.3043 | 14.15 | -4.6385 |
| 6 | 38.06 | 19.7647 | 31.05 | 12.7512 |
| 7 | 19.55 | -2.7631 | 21.59 | -0.7237 |
| 8 | 2.69 | -5.2180 | 3.21 | -4.7012 |
| 9 | 42.23 | 4.1014 | 42.96 | 4.8326 |
| 10 | 0.38 | -0.5835 | 0.49 | -0.4658 |
| 11 | 30.69 | -4.3885 | 31.14 | -3.9372 |
| 12 | 3.07 | -2.1252 | 3.72 | -1.4832 |
| 13 | -2.16 | -6.0286 | -1.07 | -4.9384 |
| 14 | 24.96 | 2.3661 | 24.43 | 1.8360 |
| 15 | 4.32 | -6.7465 | 5.18 | -5.8876 |
| 16 | 16.70 | -9.3820 | 18.89 | -7.1928 |
| 17 | 19.45 | 2.4328 | 18.86 | 1.8432 |
| 18 | 4.84 | 0.3244 | 4.04 | -0.4847 |
| 19 | 3.08 | -10.2989 | 4.81 | -8.5695 |
| 20 | -11.19 | -11.6748 | -6.59 | -7.0742 |
| 21 | 18.00 | -9.6068 | 19.26 | -8.3518 |
| 22 | 14.30 | -1.7491 | 15.70 | -0.3485 |
| MD | -3.23 | -2.30 | ||
| MAD | 5.99 | 4.37 | ||
| RMSD | 7.81 | 5.50 | ||