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 | 0.35 | 2.2534 | -2.44 | -0.5417 |
| 2 | 5.97 | -1.7694 | 2.09 | -5.6530 |
| 3 | -49.47 | 14.3292 | -51.35 | 12.4468 |
| 4 | 0.01 | 1.9532 | -3.56 | -1.6217 |
| 5 | 2.30 | -1.0730 | -3.74 | -7.1141 |
| 6 | -38.41 | 18.7416 | -42.12 | 15.0332 |
| MD | 5.74 | 2.09 | ||
| MAD | 6.69 | 7.07 | ||
| RMSD | 9.74 | 8.82 | ||