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 | 41.13 | 2.7305 | 41.30 | 2.9041 |
| 2 | 25.95 | 0.9451 | 26.53 | 1.5267 |
| 3 | 18.36 | -0.8385 | 19.26 | 0.0637 |
| 4 | 91.70 | 8.5024 | 92.99 | 9.7921 |
| 5 | 56.26 | 1.6567 | 60.26 | 5.6630 |
| 6 | 49.15 | 2.0484 | 55.52 | 8.4156 |
| MD | 2.51 | 4.73 | ||
| MAD | 2.79 | 4.73 | ||
| RMSD | 3.84 | 5.91 | ||