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 | -0.34 | -0.4222 | -0.17 | -0.2466 |
| 2 | -0.64 | -0.9243 | -0.03 | -0.3099 |
| 3 | -0.79 | -1.1943 | 0.17 | -0.2320 |
| 4 | -0.86 | -1.4224 | 0.53 | -0.0273 |
| 5 | -0.86 | -1.5146 | 0.79 | 0.1373 |
| 6 | -0.90 | -1.6905 | 1.09 | 0.3009 |
| MD | -1.19 | -0.06 | ||
| MAD | 1.19 | 0.21 | ||
| RMSD | 1.27 | 0.23 | ||