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 | -1.41 | 0.4917 | -2.29 | -0.3871 |
| 2 | 3.14 | -4.5986 | 2.07 | -5.6729 |
| 3 | -73.91 | -10.1128 | -74.39 | -10.5938 |
| 4 | -1.54 | 0.4006 | -2.66 | -0.7247 |
| 5 | -0.23 | -3.5981 | -1.95 | -5.3177 |
| 6 | -64.99 | -7.8437 | -65.97 | -8.8221 |
| MD | -4.21 | -5.25 | ||
| MAD | 4.51 | 5.25 | ||
| RMSD | 5.75 | 6.47 | ||