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Figure 12
Electron density from the difference between the structure factors of the aspherical model and the spherical model for ReCrystal (left: CRYSTAL17, def2-TZVP, PBE) and the multipole model based on tMMP from ReCrystal/0.8 Å, contour +0.3 e Å−3 (ellipsoids represented at the 50% probability level); right: QTAIM analysis for BCPs (red) of the tMMP with ReCrystal.

IUCrJ
Volume 12| Part 3| May 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525002040