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 | -1.74 | 0.1633 | -2.46 | -0.5581 |
| 2 | 3.06 | -4.6782 | 2.21 | -5.5304 |
| 3 | -71.20 | -7.3982 | -71.58 | -7.7842 |
| 4 | -1.95 | -0.0099 | -2.90 | -0.9559 |
| 5 | -0.51 | -3.8760 | -1.87 | -5.2398 |
| 6 | -62.15 | -5.0047 | -62.93 | -5.7793 |
| MD | -3.47 | -4.31 | ||
| MAD | 3.52 | 4.31 | ||
| RMSD | 4.41 | 5.05 | ||