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Figure 7
Comparison of ΔR1(F) from unrestrained and restrained SHELXL refinements with BODD aspherical scattering factors for studying influences of the DFT functional with dispersion correction in a QM:MM approach.

IUCrJ
Volume 12| Part 4| July 2025| Pages 472-487
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525004543