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. |