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Figure 8
Comparison of ΔR1(F) from unrestrained and restrained SHELXL refinements with BODD aspherical scattering factors. The effect of restraints from computations using periodic boundary conditions using CP2K GPW (green, unit cell optimized) with the DZVP basis and D3/GD3BJ dispersion correction or QE plane wave PBE computations (magenta, unit cell fixed) is probed.

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