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 | 0.86 | 0.0314 | 0.69 | -0.1365 |
| 2 | 2.76 | 0.1592 | 3.58 | 0.9769 |
| 3 | 3.59 | 0.2167 | 4.21 | 0.8387 |
| 4 | 4.70 | -0.1727 | 5.36 | 0.4882 |
| 5 | 4.88 | -0.2955 | 5.62 | 0.4415 |
| 6 | 5.28 | 0.8079 | 5.59 | 1.1205 |
| 7 | 5.24 | 0.5552 | 5.60 | 0.9164 |
| 8 | 5.93 | -0.7615 | 6.95 | 0.2604 |
| 9 | 6.35 | -0.4010 | 7.41 | 0.6556 |
| 10 | 6.08 | -0.0026 | 6.94 | 0.8570 |
| 11 | 6.29 | 0.2391 | 7.12 | 1.0747 |
| 12 | 6.58 | 0.4096 | 6.62 | 0.4453 |
| 13 | 6.29 | -0.4573 | 7.21 | 0.4623 |
| 14 | 6.31 | -0.3972 | 6.96 | 0.2512 |
| 15 | 0.29 | 0.0229 | 0.09 | -0.1817 |
| 16 | 6.29 | 0.3679 | 3.20 | -2.7170 |
| 17 | 4.28 | -1.0050 | 1.29 | -3.9972 |
| MD | -0.04 | 0.10 | ||
| MAD | 0.37 | 0.93 | ||
| RMSD | 0.46 | 1.34 | ||