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 | -1.03 | -1.1744 | 1.10 | 0.9585 |
| 2 | -0.32 | -1.2222 | 0.67 | -0.2300 |
| 3 | -1.00 | -2.1460 | 2.35 | 1.2043 |
| 4 | -0.05 | -0.8442 | 1.55 | 0.7586 |
| 5 | -0.89 | -2.2006 | 1.97 | 0.6622 |
| 6 | 0.53 | -1.3373 | 1.40 | -0.4744 |
| 7 | 1.69 | -0.6776 | 2.30 | -0.0732 |
| 8 | -0.19 | -2.2605 | 2.88 | 0.8115 |
| 9 | 0.76 | -1.7491 | 2.59 | 0.0826 |
| 10 | 1.53 | -0.5112 | 3.25 | 1.2099 |
| MD | -1.41 | 0.49 | ||
| MAD | 1.41 | 0.65 | ||
| RMSD | 1.54 | 0.76 | ||