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 | 0.67 | -0.6323 | 1.41 | 0.1084 |
| 2 | 0.96 | -1.0106 | 2.13 | 0.1610 |
| 3 | 1.45 | -1.3384 | 3.17 | 0.3775 |
| 4 | 1.75 | -1.9278 | 4.04 | 0.3590 |
| 5 | 2.33 | -2.2827 | 5.19 | 0.5763 |
| 6 | 2.65 | -2.9511 | 6.17 | 0.5731 |
| MD | -1.69 | 0.36 | ||
| MAD | 1.69 | 0.36 | ||
| RMSD | 1.86 | 0.40 | ||