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 | 40.87 | 49.8660 | 13.44 | 22.4393 |
| 2 | -78.07 | -19.5698 | -57.32 | 1.1752 |
| 3 | 12.88 | 14.7750 | 1.98 | 3.8761 |
| 4 | 34.80 | 26.6025 | 14.85 | 6.6454 |
| 5 | -9.36 | -6.2556 | -3.35 | -0.2482 |
| 6 | -28.42 | -28.8160 | 0.72 | 0.3230 |
| MD | 6.10 | 5.70 | ||
| MAD | 24.31 | 5.78 | ||
| RMSD | 27.88 | 9.70 | ||