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 | 36.53 | -1.8730 | 36.81 | -1.5870 |
| 2 | 22.32 | -2.6803 | 23.54 | -1.4623 |
| 3 | 15.64 | -3.5614 | 17.51 | -1.6859 |
| 4 | 83.06 | -0.1447 | 86.22 | 3.0245 |
| 5 | 45.31 | -9.2859 | 53.90 | -0.7022 |
| 6 | 36.68 | -10.4210 | 49.61 | 2.5124 |
| MD | -4.66 | 0.02 | ||
| MAD | 4.66 | 1.83 | ||
| RMSD | 6.03 | 1.98 | ||