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Figure 4
Computed crystal energy landscapes obtained using B86bPBE-XDM with the light basis set: (a) XXVII, (b) XXVIII, (c) XXXI, (d) XXXII, (e) XXXIII. The green circles indicate the structure that is the best match to the most-stable experimental polymorph, while the blue circles indicate the structure of a second, less-stable polymorph, including major and minor components for compound XXXI. For this same compound, an additional low-density form with large crystal voids, indicated by the red circle, was identified after removal of solvent from a solvate structure.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 6| December 2024| Pages 595-605
https://doi.org/10.1107/S2052520624002774
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