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 | -1.89 | 0.0071 | -2.34 | -0.4376 |
| 2 | 4.78 | -2.9622 | 4.25 | -3.4943 |
| 3 | -81.00 | -17.2041 | -81.24 | -17.4425 |
| 4 | -1.86 | 0.0835 | -2.43 | -0.4886 |
| 5 | 1.12 | -2.2539 | 0.27 | -3.1045 |
| 6 | -73.12 | -15.9724 | -73.61 | -16.4559 |
| MD | -6.38 | -6.90 | ||
| MAD | 6.41 | 6.90 | ||
| RMSD | 9.70 | 9.98 | ||