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 | 66.94 | 9.4981 | 66.94 | 9.4992 |
| 2 | 39.13 | 3.7912 | 39.55 | 4.2126 |
| 3 | 43.26 | 6.0073 | 43.63 | 6.3834 |
| 4 | 37.07 | 1.7872 | 37.99 | 2.7144 |
| 5 | 30.31 | 7.7368 | 30.86 | 8.2937 |
| 6 | 1.85 | 2.8573 | 1.67 | 2.6771 |
| 7 | 0.95 | -0.1301 | 1.16 | 0.0815 |
| 8 | 5.49 | -4.0131 | 5.57 | -3.9268 |
| 9 | 10.98 | 0.4778 | 11.38 | 0.8793 |
| 10 | 78.43 | 8.8656 | 79.40 | 9.8403 |
| 11 | 103.92 | 9.5564 | 103.94 | 9.5846 |
| MD | 4.22 | 4.57 | ||
| MAD | 4.97 | 5.28 | ||
| RMSD | 6.02 | 6.30 | ||