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 | 1.13 | 0.5328 | 0.64 | 0.0416 |
| 2 | 1.17 | 0.5585 | 0.63 | 0.0186 |
| 3 | 2.57 | 1.6044 | 0.97 | 0.0133 |
| 4 | 4.07 | 1.2615 | 2.68 | -0.1344 |
| 5 | 1.19 | 0.5932 | 0.62 | 0.0219 |
| 6 | 1.23 | 0.6230 | 0.63 | 0.0275 |
| 7 | 2.69 | 1.7580 | 0.94 | 0.0040 |
| 8 | 2.44 | 1.2669 | 1.22 | 0.0394 |
| 9 | 2.39 | 1.0874 | 1.37 | 0.0672 |
| 10 | 4.07 | 2.8231 | 1.21 | -0.0392 |
| 11 | 4.10 | 1.4672 | 2.50 | -0.1300 |
| 12 | 4.13 | 1.3931 | 2.61 | -0.1319 |
| 13 | 5.21 | 1.9309 | 3.21 | -0.0733 |
| 14 | 5.60 | 2.5198 | 2.78 | -0.2987 |
| 15 | 7.39 | 2.4659 | 4.61 | -0.3156 |
| MD | 1.46 | -0.06 | ||
| MAD | 1.46 | 0.09 | ||
| RMSD | 1.62 | 0.13 | ||