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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.05 | -0.0327 | 0.10 | 0.0182 |
| 2 | -0.04 | -0.3185 | 0.19 | -0.0902 |
| 3 | -0.05 | -0.4471 | 0.36 | -0.0440 |
| 4 | -0.09 | -0.6529 | 0.53 | -0.0252 |
| 5 | -0.10 | -0.7483 | 0.66 | 0.0121 |
| 6 | -0.07 | -0.8569 | 0.87 | 0.0817 |
| MD | -0.51 | -0.01 | ||
| MAD | 0.51 | 0.05 | ||
| RMSD | 0.58 | 0.05 | ||