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 | 42.59 | 4.1918 | 42.71 | 4.3060 |
| 2 | 26.97 | 1.9716 | 27.34 | 2.3448 |
| 3 | 19.29 | 0.0908 | 19.87 | 0.6686 |
| 4 | 92.25 | 9.0513 | 93.06 | 9.8621 |
| 5 | 58.32 | 3.7248 | 60.85 | 6.2469 |
| 6 | 51.36 | 4.2635 | 55.40 | 8.2982 |
| MD | 3.88 | 5.29 | ||
| MAD | 3.88 | 5.29 | ||
| RMSD | 4.75 | 6.19 | ||