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Figure 6
Computed crystal free-energy landscapes for a temperature of 298 K obtained using B86bPBE-XDM with the light basis set: (a) XXXI and (b) XXXII. Phonon calculations to evaluate the thermal free-energy corrections were only performed for the 16 lowest-energy structures of compound XXXI and the 26 lowest-energy structures of compound XXXII. 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.

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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