New pecj-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin-spin coupling constants involving 31p and 29si: the advanced pec method

HIGHLIGHTS

• who: Yuriy Yu. Rusakov and Irina L. Rusakova from the , Irkutsk, Russia have published the article: New pecJ-n (n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin-Spin Coupling Constants Involving 31P and 29Si: The Advanced PEC Method, in the Journal: Molecules 2022, 6145 of /2022/
• what: The aim of this work consisted in generating accurate and computational cost-saving basis sets, purposed for the most popular NMR-active spin-1/2 nuclei of the third period, that is, 31 P and 29 Si. In the previous paper , the generation . . .
  

   

  

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