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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.09 | -3.3875 | 1.27 | -0.0347 |
| 2 | -2.94 | -4.9053 | 2.11 | 0.1448 |
| 3 | -4.16 | -6.9550 | 3.15 | 0.3582 |
| 4 | -5.32 | -8.9988 | 4.28 | 0.5967 |
| 5 | -6.55 | -11.1626 | 5.35 | 0.7374 |
| 6 | -7.89 | -13.4895 | 6.70 | 1.1001 |
| MD | -8.15 | 0.48 | ||
| MAD | 8.15 | 0.50 | ||
| RMSD | 8.86 | 0.61 | ||