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Figure 8
HOMO and LUMO calculated by the B3LYP-D3BJ/def2-TZVP method. The energy band gap is shown.

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 80| Part 6| June 2024| Pages 561-566
https://doi.org/10.1107/S2056989024003797
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