All results were obtained with the aug-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 | 31.06 | 1.8600 | 31.06 | 1.8600 |
| 2 | 39.51 | 5.8090 | 39.51 | 5.8090 |
| 3 | 82.41 | 4.0137 | 82.41 | 4.0137 |
| 4 | 28.64 | -3.4557 | 28.64 | -3.4557 |
| 5 | 19.86 | 2.5621 | 19.86 | 2.5621 |
| 6 | 47.89 | -0.1065 | 47.89 | -0.1065 |
| 7 | 81.12 | -2.3843 | 81.12 | -2.3843 |
| 8 | 28.92 | 1.0228 | 28.92 | 1.0230 |
| 9 | 16.20 | 2.7960 | 16.12 | 2.7174 |
| 10 | 0.78 | -0.4181 | 0.70 | -0.5035 |
| 11 | 11.71 | 3.4145 | 11.71 | 3.4145 |
| 12 | 17.28 | 0.4788 | 17.28 | 0.4765 |
| 13 | 43.08 | 1.3803 | 43.08 | 1.3802 |
| 14 | 25.63 | -3.6666 | 25.63 | -3.6659 |
| 15 | 22.16 | -2.9374 | 22.18 | -2.9161 |
| 16 | 28.37 | -3.0308 | 28.33 | -3.0724 |
| 17 | 22.98 | -0.5235 | 22.98 | -0.5233 |
| 18 | 25.99 | -2.8098 | 26.00 | -2.8005 |
| 19 | 50.46 | -3.7397 | 50.46 | -3.7396 |
| 20 | 9.24 | -0.2628 | 9.24 | -0.2601 |
| 21 | 3.50 | 3.7014 | 3.50 | 3.7034 |
| 22 | 84.59 | -4.9089 | 84.59 | -4.9089 |
| 23 | 23.83 | -1.0702 | 23.83 | -1.0679 |
| 24 | 33.13 | -4.8703 | 33.14 | -4.8597 |
| 25 | 60.05 | 5.3483 | 60.43 | 5.7261 |
| MD | -0.07 | -0.06 | ||
| MAD | 2.66 | 2.68 | ||
| RMSD | 3.13 | 3.16 | ||