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 | -22.77 | 21.0253 | -29.88 | 13.9174 |
| 2 | -42.94 | 16.3610 | -46.80 | 12.4966 |
| 3 | -5.06 | 24.9435 | -13.66 | 16.3449 |
| 4 | -12.95 | 20.1535 | -18.44 | 14.6629 |
| 5 | -11.67 | 24.8342 | -21.10 | 15.3988 |
| 6 | -27.25 | 20.9510 | -33.60 | 14.6033 |
| 7 | 15.35 | 29.7477 | 3.74 | 18.1418 |
| 8 | 13.05 | 29.2497 | 1.78 | 17.9762 |
| 9 | 12.84 | 30.0382 | 0.87 | 18.0686 |
| 10 | 10.20 | 29.3974 | -1.39 | 17.8088 |
| 11 | -1.09 | 30.5119 | -14.01 | 17.5925 |
| 12 | -1.99 | 30.1094 | -14.91 | 17.1873 |
| 13 | -3.31 | 30.7947 | -16.63 | 17.4696 |
| 14 | -4.14 | 30.2568 | -17.39 | 17.0057 |
| MD | 26.31 | 16.33 | ||
| MAD | 26.31 | 16.33 | ||
| RMSD | 26.73 | 16.43 | ||