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

In this paper, we presented new <i>J</i>-oriented basis sets, pecJ-<i>n</i> (<i>n</i> = 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-<i>n</i> basis sets were generated using the modif...

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Principais autores:	Yuriy Yu. Rusakov, Irina L. Rusakova
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2022-09-01
coleção:	Molecules
Assuntos:	PEC method spin–spin coupling constant <sup>31</sup>P NMR <sup>29</sup>Si NMR phosphorus silicon
Acesso em linha:	https://www.mdpi.com/1420-3049/27/19/6145
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