Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints

Dittrich, B.; Breznikar, R.; Santarossa, G.; Whitfield, P.; Moebitz, H.

doi:10.1107/S2052252525004543

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|

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525004543

MATERIALS | COMPUTATION

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