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 | -0.02 | 1.8813 | -2.46 | -0.5628 |
| 2 | 1.37 | -6.3745 | -1.09 | -8.8312 |
| 3 | -59.00 | 4.7963 | -60.22 | 3.5800 |
| 4 | -0.50 | 1.4351 | -3.59 | -1.6522 |
| 5 | -1.60 | -4.9654 | -5.75 | -9.1212 |
| 6 | -47.74 | 9.4089 | -50.29 | 6.8580 |
| MD | 1.03 | -1.62 | ||
| MAD | 4.81 | 5.10 | ||
| RMSD | 5.51 | 6.11 | ||