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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.98 | 0.9241 | -3.14 | -1.2365 |
| 2 | 2.04 | -5.7024 | -0.06 | -7.8017 |
| 3 | -53.98 | 9.8199 | -55.04 | 8.7620 |
| 4 | -1.66 | 0.2846 | -4.39 | -2.4478 |
| 5 | -1.61 | -4.9780 | -5.19 | -8.5570 |
| 6 | -43.08 | 14.0703 | -45.30 | 11.8478 |
| MD | 2.40 | 0.09 | ||
| MAD | 5.96 | 6.78 | ||
| RMSD | 7.67 | 7.73 | ||