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 | 36.12 | 0.3240 | 37.86 | 2.0558 |
| 2 | 40.78 | -11.8232 | 43.28 | -9.3218 |
| 3 | 23.28 | -8.1158 | 29.47 | -1.9349 |
| 4 | 20.36 | -8.0420 | 28.72 | 0.3178 |
| 5 | 33.12 | -4.6799 | 37.83 | 0.0328 |
| 6 | 23.49 | -6.5092 | 30.79 | 0.7893 |
| 7 | 12.83 | -8.5723 | 23.01 | 1.6077 |
| MD | -6.77 | -0.92 | ||
| MAD | 6.87 | 2.29 | ||
| RMSD | 7.64 | 3.75 | ||