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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.04 | -0.0434 | 0.08 | 0.0036 |
| 2 | -0.03 | -0.3136 | 0.18 | -0.0979 |
| 3 | -0.03 | -0.4307 | 0.35 | -0.0489 |
| 4 | -0.07 | -0.6292 | 0.53 | -0.0342 |
| 5 | -0.07 | -0.7210 | 0.65 | -0.0001 |
| 6 | -0.04 | -0.8279 | 0.85 | 0.0621 |
| MD | -0.49 | -0.02 | ||
| MAD | 0.49 | 0.04 | ||
| RMSD | 0.56 | 0.05 | ||