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 5
Gas-phase molecule XXXI conformational energy errors relative to DLPNO-CCSD(T1) for several electronic structure methods, in kJ mol⁻¹. The root-mean-square error is also indicated. The conformational energies at each level of theory are defined relative to the average conformational energy in the set.

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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