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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 19.88 | 28.8769 | 0.76 | 9.7569 |
| 2 | -70.31 | -11.8111 | -56.73 | 1.7719 |
| 3 | 6.64 | 8.5416 | 0.32 | 2.2198 |
| 4 | 22.87 | 14.6729 | 11.16 | 2.9555 |
| 5 | -7.10 | -4.0024 | -2.89 | 0.2083 |
| 6 | -16.95 | -17.3509 | 2.31 | 1.9116 |
| MD | 3.15 | 3.14 | ||
| MAD | 14.21 | 3.14 | ||
| RMSD | 16.22 | 4.39 | ||