New pecJ-n (n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin–Spin Coupling Constants Involving Selenium

We present new compact pecJ-n (n = 1, 2) basis sets for the selenium atom developed for the quantum–chemical calculations of NMR spin–spin coupling constants (SSCCs) involving selenium nuclei. These basis sets were obtained at the second order polarization propagator approximation with coupled clust...

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Detalles Bibliográficos
Autores principales: Rusakov, Yuriy Yu., Rusakova, Irina L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10178039/
https://www.ncbi.nlm.nih.gov/pubmed/37175548
http://dx.doi.org/10.3390/ijms24097841

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10178039/
https://www.ncbi.nlm.nih.gov/pubmed/37175548
http://dx.doi.org/10.3390/ijms24097841

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