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 | 76.22 | 18.7784 | 76.22 | 18.7832 |
| 2 | 44.82 | 9.4760 | 47.07 | 11.7294 |
| 3 | 54.70 | 17.4526 | 56.51 | 19.2620 |
| 4 | 39.62 | 4.3446 | 44.10 | 8.8232 |
| 5 | 26.96 | 4.3901 | 29.82 | 7.2468 |
| 6 | 22.05 | 23.0613 | 21.23 | 22.2399 |
| 7 | 1.13 | 0.0518 | 2.13 | 1.0464 |
| 8 | 2.55 | -6.9522 | 2.79 | -6.7089 |
| 9 | 14.63 | 4.1298 | 16.41 | 5.9144 |
| 10 | 66.12 | -3.4396 | 70.11 | 0.5511 |
| 11 | 120.56 | 26.1961 | 120.72 | 26.3628 |
| MD | 8.86 | 10.48 | ||
| MAD | 10.75 | 11.70 | ||
| RMSD | 13.75 | 14.34 | ||