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 | 40.76 | 2.3576 | 41.03 | 2.6318 |
| 2 | 25.31 | 0.3105 | 26.28 | 1.2772 |
| 3 | 17.26 | -1.9388 | 18.77 | -0.4348 |
| 4 | 70.10 | -13.1044 | 72.34 | -10.8649 |
| 5 | 33.90 | -20.7027 | 40.76 | -13.8410 |
| 6 | 27.07 | -20.0284 | 37.74 | -9.3640 |
| MD | -8.85 | -5.10 | ||
| MAD | 9.74 | 6.40 | ||
| RMSD | 12.98 | 8.23 | ||