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Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels

[Image: see text] We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. The geometries of neutral planar boron wheels B(7), B(8), and B(9) clusters are optimized at the coupled-cluster singles doubles level of theory. The optical absorpt...

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Foilsithe in:ACS Omega
Príomhúdar: Shinde, Ravindra
Formáid: Artigo
Teanga:Inglês
Foilsithe: American Chemical Society 2016
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC6640779/
https://ncbi.nlm.nih.gov/pubmed/31457148
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.6b00159
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