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 | -0.80 | -0.9415 | 0.98 | 0.8381 |
| 2 | 0.05 | -0.8519 | 0.89 | -0.0098 |
| 3 | -0.87 | -2.0184 | 2.05 | 0.8963 |
| 4 | 0.15 | -0.6354 | 1.49 | 0.7024 |
| 5 | -0.77 | -2.0778 | 1.70 | 0.3941 |
| 6 | 0.87 | -1.0007 | 1.61 | -0.2606 |
| 7 | 1.66 | -0.7119 | 2.12 | -0.2477 |
| 8 | 0.00 | -2.0661 | 2.66 | 0.5899 |
| 9 | 0.83 | -1.6800 | 2.37 | -0.1393 |
| 10 | 1.63 | -0.4125 | 3.02 | 0.9756 |
| MD | -1.24 | 0.37 | ||
| MAD | 1.24 | 0.51 | ||
| RMSD | 1.38 | 0.60 | ||