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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.76 | -3.0610 | 1.25 | -0.0459 |
| 2 | -2.39 | -4.3558 | 2.06 | 0.0915 |
| 3 | -3.36 | -6.1458 | 3.17 | 0.3834 |
| 4 | -4.23 | -7.9075 | 4.29 | 0.6099 |
| 5 | -5.16 | -9.7650 | 5.41 | 0.8048 |
| 6 | -6.03 | -11.6295 | 6.65 | 1.0490 |
| MD | -7.14 | 0.48 | ||
| MAD | 7.14 | 0.50 | ||
| RMSD | 7.74 | 0.62 | ||