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 | -4.28 | -4.4171 | -1.29 | -1.4325 |
| 2 | -1.54 | -2.4356 | -0.13 | -1.0276 |
| 3 | -3.50 | -4.6468 | 1.18 | 0.0266 |
| 4 | -2.82 | -3.6116 | -0.38 | -1.1695 |
| 5 | -2.95 | -4.2644 | 1.04 | -0.2716 |
| 6 | -0.30 | -2.1672 | 1.03 | -0.8403 |
| 7 | 0.83 | -1.5435 | 1.46 | -0.9064 |
| 8 | -2.37 | -4.4395 | 1.91 | -0.1633 |
| 9 | -1.32 | -3.8258 | 1.36 | -1.1490 |
| 10 | -1.76 | -3.7955 | 0.50 | -1.5428 |
| MD | -3.51 | -0.85 | ||
| MAD | 3.51 | 0.85 | ||
| RMSD | 3.66 | 0.99 | ||