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 | 171.17 | 3.3663 | 171.20 | 3.4021 |
| 2 | 198.37 | 4.9666 | 198.45 | 5.0478 |
| 3 | 215.68 | 5.9849 | 215.77 | 6.0702 |
| 4 | 226.59 | 6.8892 | 226.68 | 6.9765 |
| 5 | 213.41 | 1.5118 | 213.42 | 1.5229 |
| 6 | 173.64 | 2.0368 | 173.64 | 2.0431 |
| 7 | 161.11 | 3.7080 | 161.14 | 3.7390 |
| 8 | 157.03 | 0.2317 | 157.10 | 0.3010 |
| 9 | 193.96 | 1.2633 | 194.08 | 1.3810 |
| 10 | 175.11 | 0.9086 | 175.14 | 0.9362 |
| 11 | 138.27 | 0.4745 | 138.29 | 0.4851 |
| 12 | 105.24 | -1.0582 | 105.24 | -1.0581 |
| MD | 2.52 | 2.57 | ||
| MAD | 2.70 | 2.75 | ||
| RMSD | 3.46 | 3.50 | ||