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 | -0.34 | 0.6631 | -0.18 | 0.8189 |
| 2 | -15.89 | -2.5863 | -13.76 | -0.4594 |
| 3 | -7.81 | 6.4854 | -7.82 | 6.4774 |
| 4 | -7.57 | 11.6315 | -14.34 | 4.8587 |
| 5 | -23.19 | -3.6855 | -23.29 | -3.7908 |
| 6 | -8.13 | 18.7653 | -8.56 | 18.3369 |
| 7 | -33.35 | 4.7455 | -34.27 | 3.8303 |
| 8 | -105.45 | -17.0510 | -105.49 | -17.0877 |
| 9 | -90.86 | 10.1438 | -93.98 | 7.0242 |
| MD | 3.23 | 2.22 | ||
| MAD | 8.42 | 6.96 | ||
| RMSD | 10.36 | 9.27 | ||