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 | -2.67 | -2.8065 | 0.56 | 0.4190 |
| 2 | -0.19 | -1.0894 | 1.31 | 0.4141 |
| 3 | -4.01 | -5.1580 | 1.02 | -0.1338 |
| 4 | -1.23 | -2.0227 | 1.28 | 0.4867 |
| 5 | -3.50 | -4.8085 | 0.80 | -0.5096 |
| 6 | 0.82 | -1.0459 | 2.16 | 0.2924 |
| 7 | 1.54 | -0.8328 | 2.36 | -0.0118 |
| 8 | -2.46 | -4.5289 | 2.17 | 0.1006 |
| 9 | -1.00 | -3.5143 | 1.82 | -0.6920 |
| 10 | -0.10 | -2.1380 | 2.40 | 0.3554 |
| MD | -2.79 | 0.07 | ||
| MAD | 2.79 | 0.34 | ||
| RMSD | 3.20 | 0.40 | ||