On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for
13C NMR
15N NMR
1H NMR
DFT
PEC
chemical shift
natural products
pecS-1
pecS-2
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
27 Sep 2023
27 Sep 2023
Historique:
received:
31
08
2023
revised:
25
09
2023
accepted:
26
09
2023
medline:
23
10
2023
pubmed:
14
10
2023
entrez:
14
10
2023
Statut:
epublish
Résumé
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-
Identifiants
pubmed: 37834068
pii: ijms241914623
doi: 10.3390/ijms241914623
pmc: PMC10572908
pii:
doi:
Substances chimiques
Protons
0
Biological Products
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Russian Science Foundation
ID : 23-23-00267
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