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.
PWPB95 | PWPB95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.12 | 0.8832 | 0.01 | 1.0114 |
2 | -8.17 | 5.1287 | -6.38 | 6.9229 |
3 | -11.94 | 2.3630 | -11.94 | 2.3561 |
4 | -12.61 | 6.5933 | -18.02 | 1.1813 |
5 | -26.38 | -6.8847 | -26.48 | -6.9764 |
6 | -14.61 | 12.2912 | -14.96 | 11.9384 |
7 | -34.62 | 3.4823 | -35.36 | 2.7419 |
8 | -100.37 | -11.9701 | -100.40 | -12.0000 |
9 | -99.22 | 1.7782 | -101.75 | -0.7539 |
MD | 1.52 | 0.71 | ||
MAD | 5.71 | 5.10 | ||
RMSD | 6.94 | 6.66 |