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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.87 | 0.2759 | 0.57 | -0.0286 |
| 2 | 0.90 | 0.2888 | 0.57 | -0.0466 |
| 3 | 1.83 | 0.8703 | 0.86 | -0.1016 |
| 4 | 3.48 | 0.6640 | 2.61 | -0.2069 |
| 5 | 0.90 | 0.3020 | 0.54 | -0.0590 |
| 6 | 0.92 | 0.3180 | 0.55 | -0.0528 |
| 7 | 1.89 | 0.9595 | 0.81 | -0.1244 |
| 8 | 1.86 | 0.6789 | 1.09 | -0.0900 |
| 9 | 1.83 | 0.5301 | 1.18 | -0.1187 |
| 10 | 2.80 | 1.5539 | 1.08 | -0.1710 |
| 11 | 3.39 | 0.7620 | 2.39 | -0.2427 |
| 12 | 3.45 | 0.7133 | 2.50 | -0.2413 |
| 13 | 4.26 | 0.9733 | 3.02 | -0.2644 |
| 14 | 4.43 | 1.3485 | 2.64 | -0.4464 |
| 15 | 6.19 | 1.2654 | 4.43 | -0.4910 |
| MD | 0.77 | -0.18 | ||
| MAD | 0.77 | 0.18 | ||
| RMSD | 0.86 | 0.22 | ||