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 | 34.54 | -3.8597 | 35.23 | -3.1695 |
| 2 | 20.50 | -4.5044 | 22.60 | -2.3960 |
| 3 | 13.17 | -6.0346 | 16.37 | -2.8332 |
| 4 | 71.09 | -12.1084 | 75.83 | -7.3664 |
| 5 | 32.34 | -22.2552 | 45.49 | -9.1118 |
| 6 | 25.44 | -21.6626 | 44.24 | -2.8602 |
| MD | -11.74 | -4.62 | ||
| MAD | 11.74 | 4.62 | ||
| RMSD | 14.04 | 5.31 | ||