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 | 0.20 | -1.3250 | 1.39 | -0.1279 |
| 2 | 1.76 | 0.1501 | 1.58 | -0.0305 |
| 3 | 2.37 | 0.4255 | 2.97 | 1.0191 |
| 4 | 0.65 | -1.1444 | 1.55 | -0.2466 |
| 5 | 1.47 | -0.6288 | 2.03 | -0.0683 |
| 6 | 2.22 | 0.2821 | 1.98 | 0.0509 |
| 7 | 0.76 | -1.4216 | 1.69 | -0.4892 |
| 8 | 0.97 | -1.3888 | 1.64 | -0.7197 |
| 9 | 1.44 | -1.1221 | 1.82 | -0.7462 |
| 10 | 2.56 | -0.1184 | 2.55 | -0.1226 |
| MD | -0.63 | -0.15 | ||
| MAD | 0.80 | 0.36 | ||
| RMSD | 0.95 | 0.50 | ||