New pecJ-n (n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin–Spin Coupling Constants Involving (31)P and (29)Si: The Advanced PEC Method

In this paper, we presented new J-oriented basis sets, pecJ-n (n = 1, 2), for phosphorus and silicon, purposed for the high-quality correlated calculations of the NMR spin–spin coupling constants involving these nuclei. The pecJ-n basis sets were generated using the modified version of the property-...

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Detalles Bibliográficos
Autores principales: Rusakov, Yuriy Yu., Rusakova, Irina L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9573013/
https://www.ncbi.nlm.nih.gov/pubmed/36234706
http://dx.doi.org/10.3390/molecules27196145

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9573013/
https://www.ncbi.nlm.nih.gov/pubmed/36234706
http://dx.doi.org/10.3390/molecules27196145

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