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 | 169.67 | 1.8722 | 170.04 | 2.2408 |
| 2 | 200.92 | 7.5209 | 201.55 | 8.1548 |
| 3 | 219.03 | 9.3339 | 219.68 | 9.9844 |
| 4 | 230.63 | 10.9295 | 231.29 | 11.5947 |
| 5 | 212.54 | 0.6434 | 212.66 | 0.7610 |
| 6 | 172.34 | 0.7439 | 172.41 | 0.8115 |
| 7 | 160.27 | 2.8651 | 160.57 | 3.1652 |
| 8 | 161.42 | 4.6216 | 161.96 | 5.1621 |
| 9 | 194.43 | 1.7327 | 195.40 | 2.7013 |
| 10 | 177.77 | 3.5671 | 178.04 | 3.8443 |
| 11 | 141.51 | 3.7081 | 141.62 | 3.8159 |
| 12 | 107.13 | 0.8350 | 107.14 | 0.8356 |
| MD | 4.03 | 4.42 | ||
| MAD | 4.03 | 4.42 | ||
| RMSD | 5.22 | 5.63 | ||