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 B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Correlations between the B86bPBE-XDM conformational energy corrections as computed with SCS-MP2D, revDSD-PBEP86-D4, and DLPNO-CCSD(T1) for molecules XXXI (red) and XXXII (blue). The conformational energy corrections were evaluated relative to form B of both species.

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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