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 | 0.66 | -0.6430 | 1.59 | 0.2928 |
| 2 | 0.84 | -1.1291 | 2.33 | 0.3586 |
| 3 | 1.24 | -1.5525 | 3.41 | 0.6194 |
| 4 | 1.39 | -2.2940 | 4.28 | 0.5986 |
| 5 | 1.87 | -2.7404 | 5.48 | 0.8747 |
| 6 | 1.90 | -3.6962 | 6.36 | 0.7604 |
| MD | -2.01 | 0.58 | ||
| MAD | 2.01 | 0.58 | ||
| RMSD | 2.26 | 0.62 | ||