Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction

Beran, G.J.O.; Cook, C.J.; Unzueta, P.A.

doi:10.1107/S2052520624005043

Acta Crystallographica Section B
Acta Crystallographica
Section BSTRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 7
(a) Impact of applying intramolecular conformational energy corrections to the relative B86bPBE-XDM lattice energies of the candidate crystal structures for molecule XXXII. (b) Final B86bPBE-XDM + ΔDLPNO-CCSD(T1) crystal energy landscape for molecule XXXII. Form B is the most stable form experimentally. Tabulated energetics and additional CSP landscapes can be found in supporting information Section S2.1.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024| Pages 606-619

https://doi.org/10.1107/S2052520624005043

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