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 | 0.20 | 0.1154 | 0.22 | 0.1410 |
| 2 | 0.23 | -0.0525 | 0.34 | 0.0601 |
| 3 | 0.26 | -0.1420 | 0.46 | 0.0567 |
| 4 | 0.24 | -0.3250 | 0.54 | -0.0159 |
| 5 | 0.23 | -0.4185 | 0.61 | -0.0441 |
| 6 | 0.27 | -0.5203 | 0.73 | -0.0583 |
| MD | -0.22 | 0.02 | ||
| MAD | 0.26 | 0.06 | ||
| RMSD | 0.31 | 0.07 | ||