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 | 2.05 | -1.1216 | 3.09 | -0.0781 |
| 2 | 4.52 | -0.5037 | 5.36 | 0.3357 |
| 3 | 17.43 | -1.3720 | 20.20 | 1.3969 |
| 4 | 13.83 | -2.2876 | 16.84 | 0.7236 |
| 5 | 17.41 | -3.2771 | 21.24 | 0.5456 |
| 6 | 14.12 | -2.8832 | 18.62 | 1.6235 |
| 7 | 12.93 | -3.8126 | 17.86 | 1.1174 |
| 8 | -0.76 | -1.2928 | 0.36 | -0.1682 |
| 9 | -0.98 | -2.4796 | 1.65 | 0.1532 |
| 10 | -1.03 | -2.4846 | 1.59 | 0.1370 |
| 11 | -3.58 | -6.1998 | 3.50 | 0.8784 |
| 12 | -2.53 | -6.7290 | 4.93 | 0.7343 |
| 13 | 0.34 | -9.3997 | 11.15 | 1.4092 |
| 14 | -4.34 | -8.9306 | 5.70 | 1.1094 |
| 15 | -1.42 | -13.0843 | 13.30 | 1.6388 |
| 16 | 0.41 | -1.0971 | 1.66 | 0.1473 |
| 17 | 1.21 | -2.0810 | 3.93 | 0.6415 |
| 18 | -0.07 | -2.3928 | 2.66 | 0.3410 |
| 19 | 1.67 | -2.8829 | 4.81 | 0.2637 |
| 20 | -1.21 | -3.9207 | 2.99 | 0.2798 |
| 21 | 0.42 | -5.1994 | 6.08 | 0.4590 |
| 22 | 2.50 | -4.5871 | 7.47 | 0.3818 |
| MD | -4.00 | 0.64 | ||
| MAD | 4.00 | 0.66 | ||
| RMSD | 5.06 | 0.83 | ||