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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.29 | 9.2870 | -4.70 | 4.3004 |
| 2 | -70.17 | -11.6703 | -66.90 | -8.4049 |
| 3 | 1.85 | 3.7482 | 0.30 | 2.1992 |
| 4 | 14.02 | 5.8170 | 11.04 | 2.8440 |
| 5 | -4.64 | -1.5389 | -3.37 | -0.2720 |
| 6 | -4.27 | -4.6674 | 0.94 | 0.5381 |
| MD | 0.16 | 0.20 | ||
| MAD | 6.12 | 3.09 | ||
| RMSD | 7.01 | 4.13 | ||