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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.66 | 0.2360 | -2.24 | -0.3421 |
| 2 | 5.95 | -1.7884 | 5.26 | -2.4780 |
| 3 | -65.78 | -1.9773 | -66.09 | -2.2880 |
| 4 | -1.79 | 0.1454 | -2.55 | -0.6065 |
| 5 | 1.55 | -1.8190 | 0.45 | -2.9221 |
| 6 | -58.02 | -0.8681 | -58.64 | -1.4948 |
| MD | -1.01 | -1.69 | ||
| MAD | 1.14 | 1.69 | ||
| RMSD | 1.37 | 1.94 | ||