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 | -1.23 | -0.2283 | -1.13 | -0.1274 |
| 2 | -7.56 | 5.7379 | -6.17 | 7.1295 |
| 3 | -11.72 | 2.5831 | -11.72 | 2.5771 |
| 4 | -14.44 | 4.7642 | -18.67 | 0.5335 |
| 5 | -35.93 | -16.4340 | -35.98 | -16.4756 |
| 6 | -2.88 | 24.0162 | -3.16 | 23.7359 |
| 7 | -40.09 | -1.9880 | -40.66 | -2.5604 |
| 8 | -102.40 | -14.0009 | -102.42 | -14.0243 |
| 9 | -95.11 | 5.8920 | -97.07 | 3.9321 |
| MD | 1.15 | 0.52 | ||
| MAD | 8.40 | 7.90 | ||
| RMSD | 11.27 | 11.11 | ||