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Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical

The CCSD(T) model coupled with extrapolation to the complete basis-set limit and additive approaches represents the “golden standard” for the structural and spectroscopic characterization of building blocks of biomolecules and nanosystems. However, when open-shell systems are considered, additional...

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Publicado en:J Chem Phys
Main Authors: Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Egidi, Franco, Puzzarini, Cristina
Formato: Artigo
Idioma:Inglês
Publicado: 2013
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4606980/
https://ncbi.nlm.nih.gov/pubmed/23802956
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4810863
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