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 | 39.57 | 3.7698 | 39.90 | 4.1026 |
| 2 | 52.35 | -0.2521 | 52.84 | 0.2359 |
| 3 | 31.22 | -0.1843 | 32.55 | 1.1533 |
| 4 | 27.50 | -0.9018 | 29.39 | 0.9934 |
| 5 | 38.20 | 0.4006 | 39.17 | 1.3731 |
| 6 | 30.48 | 0.4795 | 31.96 | 1.9581 |
| 7 | 22.15 | 0.7454 | 24.22 | 2.8171 |
| MD | 0.58 | 1.80 | ||
| MAD | 0.96 | 1.80 | ||
| RMSD | 1.52 | 2.17 | ||