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 | -0.40 | -0.5401 | 1.57 | 1.4328 |
| 2 | 0.02 | -0.8810 | 0.93 | 0.0336 |
| 3 | -0.65 | -1.7969 | 2.42 | 1.2739 |
| 4 | 0.51 | -0.2837 | 1.99 | 1.1986 |
| 5 | -0.60 | -1.9078 | 2.03 | 0.7175 |
| 6 | 0.81 | -1.0570 | 1.61 | -0.2637 |
| 7 | 1.95 | -0.4153 | 2.53 | 0.1609 |
| 8 | 0.20 | -1.8745 | 3.01 | 0.9412 |
| 9 | 1.12 | -1.3885 | 2.81 | 0.3024 |
| 10 | 2.15 | 0.1062 | 3.76 | 1.7153 |
| MD | -1.00 | 0.75 | ||
| MAD | 1.03 | 0.80 | ||
| RMSD | 1.21 | 0.98 | ||