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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 9.16 | 18.1617 | 1.30 | 10.2960 |
| 2 | -69.05 | -10.5501 | -63.83 | -5.3297 |
| 3 | 2.73 | 4.6342 | 0.13 | 2.0260 |
| 4 | 15.29 | 7.0944 | 10.37 | 2.1704 |
| 5 | -4.94 | -1.8407 | -2.99 | 0.1091 |
| 6 | -6.44 | -6.8382 | 1.73 | 1.3266 |
| MD | 1.78 | 1.77 | ||
| MAD | 8.19 | 3.54 | ||
| RMSD | 9.69 | 4.92 | ||