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. 2021 Apr 22;143(17):6560–6577. doi: 10.1021/jacs.1c01180

Figure 10.

Figure 10

Simulated Mössbauer spectra of the two calculated isotope shifts (red, green) and their resulting spectrum (black), using the average of the experimental quadrupole splitting (0.5). The simulated spectrum using the experimental MMOHQ values (dots) is added to provide a visual comparison that allows judgment of which model represents the experiment most accurately.