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 | 37.05 | -1.3474 | 37.45 | -0.9523 |
| 2 | 22.22 | -2.7832 | 23.78 | -1.2189 |
| 3 | 14.96 | -4.2374 | 17.34 | -1.8622 |
| 4 | 86.35 | 3.1526 | 90.20 | 7.0009 |
| 5 | 48.77 | -5.8288 | 59.18 | 4.5816 |
| 6 | 40.39 | -6.7107 | 56.28 | 9.1769 |
| MD | -2.96 | 2.79 | ||
| MAD | 4.01 | 4.13 | ||
| RMSD | 4.41 | 5.17 | ||