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 | 39.12 | 3.3153 | 39.78 | 3.9786 |
| 2 | 49.65 | -2.9490 | 50.62 | -1.9804 |
| 3 | 29.86 | -1.5422 | 32.53 | 1.1341 |
| 4 | 26.40 | -2.0031 | 30.20 | 1.7993 |
| 5 | 37.30 | -0.5049 | 39.12 | 1.3179 |
| 6 | 29.45 | -0.5527 | 32.26 | 2.2568 |
| 7 | 20.97 | -0.4314 | 24.91 | 3.5136 |
| MD | -0.67 | 1.72 | ||
| MAD | 1.61 | 2.28 | ||
| RMSD | 1.96 | 2.49 | ||