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Abstract
In this comment on the article “Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3” by Persaud et al. (J. Phys. Chem. A 2019, 123, 6, 1198–1207, https://doi.org/10.1021/acs.jpca.8b11219), I explain the absence of the Jahn–Teller effect in the D3h configuration of Au3 within the formalism of relativistic double groups. I also revisit the isomerization profile of Au3 with spin-orbit density functional and coupled cluster approaches.
Supplementary materials
Title
Optimized 2c-TPSS geometries, all DFT and coupled-cluster total energies, and derived properties.
Description
Optimized 2c-TPSS geometries, all DFT and coupled-cluster total energies, and derived properties.
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