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 4
Gas-phase conformational energy profile for rotation about the central dihedral angle of molecule XXXI as computed with B86bPBE-XDM (purple) and DLPNO-CCSD(T1) (gray), and the difference between the two (green). For comparison, the figure also plots the energy differences between the DFT and coupled cluster models for each of the conformations found in the set of crystals as a function of the d₂ dihedral angle (blue circles). For consistency with the crystal results in Fig. 2

, all energies here are plotted relative to the molecular conformation found in the form B crystal (red circle).

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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