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Figure 5
(Left) A comparison of Bader charges in WYLID (blue) and the respective charges in Bindandione (red), based on the HAR model (Mo Kα for WYLID, Cu Kα for Bindandione, r2SCAN/def2-TZVP). (Right) The Bader charges of WYLID from the different Mo Kα models, namely HAR (r2SCAN/def2-TZVP), XRW (X-ray-HF/def2-TZVP) and MM.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 3| June 2025|
https://doi.org/10.1107/S160057672500175X
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