Linking solid-state phenomena via energy differences in `archetype crystal structures'

Dittrich, B.; Connor, L.E.; Fabbiani, F.P.A.; Piechon, P.

doi:10.1107/S2052252524002641

Figure 9
E(MPIE) GFN2-xTB evaluation of the GFN2-xTB optimized experimental Z′ = 2 crystal structure in comparison with the lower energy of two DFT-D optimized hypothetical archetype structures generated from the experimental 4-hydroxybiphenyl structure BOPSAA01. Symmetry operations of SG P2₁2₁2₁ used in ARU codes underlying both E(MPIE) plots are provided in the left insert.

IUCrJ

Volume 11| Part 3| May 2024| Pages 347-358

ISSN: 2052-2525

https://doi.org/10.1107/S2052252524002641

MATERIALS | COMPUTATION

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