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 | -0.82 | 0.1813 | -0.55 | 0.4514 |
| 2 | -39.19 | -25.8852 | -35.62 | -22.3165 |
| 3 | -12.53 | 1.7681 | -12.55 | 1.7543 |
| 4 | -0.86 | 18.3427 | -12.32 | 6.8802 |
| 5 | -11.01 | 8.4897 | -11.34 | 8.1553 |
| 6 | -19.59 | 7.3121 | -20.32 | 6.5766 |
| 7 | -35.85 | 2.2529 | -37.44 | 0.6641 |
| 8 | -84.49 | 3.9099 | -84.55 | 3.8483 |
| 9 | -72.74 | 28.2562 | -78.17 | 22.8311 |
| MD | 4.96 | 3.20 | ||
| MAD | 10.71 | 8.16 | ||
| RMSD | 14.73 | 11.52 | ||