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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.14 | 0.0630 | 0.19 | 0.1068 |
| 2 | 0.10 | -0.1776 | 0.28 | 0.0016 |
| 3 | 0.10 | -0.2978 | 0.42 | 0.0158 |
| 4 | 0.06 | -0.4982 | 0.55 | -0.0116 |
| 5 | 0.05 | -0.5964 | 0.64 | -0.0074 |
| 6 | 0.09 | -0.7033 | 0.81 | 0.0232 |
| MD | -0.37 | 0.02 | ||
| MAD | 0.39 | 0.03 | ||
| RMSD | 0.45 | 0.05 | ||