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 | 1.03 | -0.2655 | 1.62 | 0.3247 |
| 2 | 1.33 | -0.6375 | 2.27 | 0.3035 |
| 3 | 1.90 | -0.8871 | 3.30 | 0.5109 |
| 4 | 2.21 | -1.4665 | 4.09 | 0.4100 |
| 5 | 2.86 | -1.7482 | 5.22 | 0.6062 |
| 6 | 3.04 | -2.5551 | 5.95 | 0.3460 |
| MD | -1.26 | 0.42 | ||
| MAD | 1.26 | 0.42 | ||
| RMSD | 1.47 | 0.43 | ||