view article
Figure 8
wR2 (calculated for all data used in the refinement) for expHAR(n) as a function of n for refinements with (a) the B3LYP functional (b) using MP2. The large increase of wR2 for L-Ala MP2 refinement is caused by the change of parameters in the weighting scheme (see the text for details). The lines connecting the datapoints serve as a guide to the eye only and cannot be used to predict wR2 between the points.

IUCrJ
Volume 12| Part 1| January 2025| Pages 74-87
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011242