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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.80 | -0.7244 | 1.11 | -0.4131 |
| 2 | 2.32 | 0.7089 | 2.27 | 0.6594 |
| 3 | 2.58 | 0.6293 | 2.77 | 0.8213 |
| 4 | 1.66 | -0.1391 | 1.90 | 0.1098 |
| 5 | 1.75 | -0.3466 | 1.93 | -0.1647 |
| 6 | 2.62 | 0.6829 | 2.63 | 0.6989 |
| 7 | 1.52 | -0.6560 | 1.79 | -0.3864 |
| 8 | 1.66 | -0.6955 | 1.86 | -0.5004 |
| 9 | 2.50 | -0.0621 | 2.63 | 0.0693 |
| 10 | 3.20 | 0.5238 | 3.29 | 0.6178 |
| MD | -0.01 | 0.15 | ||
| MAD | 0.52 | 0.44 | ||
| RMSD | 0.57 | 0.51 | ||