On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for (1)H and (13)C Nuclear Magnetic Resonance (NMR) Chemical Shifts of Natural Products: Studying the Accuracy of the pecS-n (n = 1, 2) Basis Sets

The basis set issue has always been one of the most important factors of accuracy in the quantum chemical calculations of NMR chemical shifts. In a previous paper, we developed new pecS-n (n = 1, 2) basis sets purposed for the calculations of the NMR chemical shifts of the nuclei of the most popular...

Descripción completa

Detalles Bibliográficos
Autores principales: Rusakov, Yuriy Yu., Semenov, Valentin A., 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/PMC10572908/
https://www.ncbi.nlm.nih.gov/pubmed/37834068
http://dx.doi.org/10.3390/ijms241914623

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10572908/
https://www.ncbi.nlm.nih.gov/pubmed/37834068
http://dx.doi.org/10.3390/ijms241914623

Ejemplares similares