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Figure 6
Comparison of ΔR1(F) from unrestrained and restrained SHELXL refinements with BODD aspherical scattering factors for studying increasing basis-set size. QM:MM ωB97XD/SV:UFF (blue), ωB97XD /SVP:UFF (orange), ωB97XD/TZVP:UFF (grey) and ωB97XD/TZVPP:UFF (green) ONIOM computations are investigated.

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