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CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions

[Image: see text] The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic...

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Detalles Bibliográficos
Autores principales:	Li, Butong, Li, Lulin, Wang, Yu, Peng, Ju
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7528163/ https://www.ncbi.nlm.nih.gov/pubmed/33015436 http://dx.doi.org/10.1021/acsomega.0c01883

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