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Figure 9
[\Delta\rho = \rho_{VASP}-\rho_{QE}] difference density maps for MgM as obtained with the PBE DFA ([|\Delta\rho|] = 0.0025 a.u.) in (a) the maleate anion and (b) the [Mg(H2O)6]2+ complex. Positive and negative isosurfaces are depicted in blue and orange, respectively.

IUCrJ
Volume 12| Part 3| May 2025| Pages 295-306
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525001721