X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems

Kofoed, P.M.; Hoser, A.A.; Diness, F.; Capelli, S.C.; Madsen, A.Ø.

doi:10.1107/S2052252519003014

Figure 8
Single-point calculation results: differences in electronic energy computed for structures obtained from single-crystal X-ray diffraction measurements at different temperatures for both polymorphic forms.

IUCrJ

Volume 6| Part 4| July 2019| Pages 558-571

ISSN: 2052-2525

https://doi.org/10.1107/S2052252519003014

CHEMISTRY | CRYSTENG

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