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

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

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[Figure 9]

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Figure 9
Potential energy scans for key dihedral angles d₂ and d₄ using the molecular fragments of molecule XXXII are shown. The upper panel shows the potential energy curve, while the lower one plots the errors relative to the DLPNO-CCSD(T1).

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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