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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 10
Gas-phase molecule XXXII conformational energy errors (kJ mol⁻¹) versus DLPNO-CCSD(T1) for several electronic structure methods. 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

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page