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 | 69.06 | 11.6190 | 69.06 | 11.6218 |
| 2 | 35.93 | 0.5889 | 37.11 | 1.7674 |
| 3 | 39.65 | 2.4009 | 40.66 | 3.4126 |
| 4 | 31.18 | -4.1024 | 33.71 | -1.5699 |
| 5 | 27.51 | 4.9415 | 29.05 | 6.4793 |
| 6 | -2.07 | -1.0583 | -2.53 | -1.5237 |
| 7 | 0.50 | -0.5793 | 1.09 | 0.0067 |
| 8 | 1.87 | -7.6260 | 2.08 | -7.4243 |
| 9 | 9.93 | -0.5744 | 10.97 | 0.4741 |
| 10 | 79.02 | 9.4569 | 81.59 | 12.0304 |
| 11 | 106.19 | 11.8334 | 106.28 | 11.9221 |
| MD | 2.45 | 3.38 | ||
| MAD | 4.98 | 5.29 | ||
| RMSD | 6.55 | 7.00 | ||