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 | -0.34 | 8.6602 | -8.58 | 0.4156 |
| 2 | -69.30 | -10.7973 | -63.47 | -4.9678 |
| 3 | 1.79 | 3.6886 | -1.10 | 0.8016 |
| 4 | 13.79 | 5.5937 | 8.45 | 0.2496 |
| 5 | -4.92 | -1.8209 | -3.02 | 0.0843 |
| 6 | -5.62 | -6.0192 | 2.92 | 2.5234 |
| MD | -0.12 | -0.15 | ||
| MAD | 6.10 | 1.51 | ||
| RMSD | 6.78 | 2.31 | ||