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 | 1.66 | 0.1410 | 1.85 | 0.3263 |
| 2 | 2.01 | 0.4013 | 1.96 | 0.3518 |
| 3 | 2.11 | 0.1578 | 2.18 | 0.2329 |
| 4 | 2.06 | 0.2630 | 2.17 | 0.3795 |
| 5 | 2.19 | 0.0962 | 2.27 | 0.1756 |
| 6 | 2.08 | 0.1504 | 2.02 | 0.0844 |
| 7 | 2.16 | -0.0126 | 2.28 | 0.1056 |
| 8 | 2.31 | -0.0462 | 2.40 | 0.0424 |
| 9 | 3.15 | 0.5869 | 3.16 | 0.6017 |
| 10 | 3.03 | 0.3536 | 2.99 | 0.3174 |
| MD | 0.21 | 0.26 | ||
| MAD | 0.22 | 0.26 | ||
| RMSD | 0.28 | 0.31 | ||