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 | 0.44 | -0.8562 | 1.42 | 0.1151 |
| 2 | 0.60 | -1.3740 | 2.10 | 0.1308 |
| 3 | 0.96 | -1.8344 | 3.17 | 0.3752 |
| 4 | 1.08 | -2.6012 | 4.02 | 0.3417 |
| 5 | 1.54 | -3.0704 | 5.21 | 0.5996 |
| 6 | 1.60 | -4.0048 | 6.13 | 0.5258 |
| MD | -2.29 | 0.35 | ||
| MAD | 2.29 | 0.35 | ||
| RMSD | 2.52 | 0.39 | ||