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Figure 8
Electron densities as calculated with VASP (full lines) and QE (dashed lines) along (a) the strong resonance-assisted intramolecular [O1⋯H⋯O2]− hydrogen bond and (b) the O3[\rightarrow]Mg coordination bond. Similar behavior was found for the other two dative bonds. Different DFAs are color coded: LDA in purple, PBE in green and PW91 in black.

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