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DELTA50: A Highly Accurate Database of Experimental (1)H and (13)C NMR Chemical Shifts Applied to DFT Benchmarking

Density functional theory (DFT) benchmark studies of (1)H and (13)C NMR chemical shifts often yield differing conclusions, likely due to non-optimal test molecules and non-standardized data acquisition. To address this issue, we carefully selected and measured (1)H and (13)C NMR chemical shifts for...

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Detalles Bibliográficos
Autores principales:	Cohen, Ryan D., Wood, Jared S., Lam, Yu-Hong, Buevich, Alexei V., Sherer, Edward C., Reibarkh, Mikhail, Williamson, R. Thomas, Martin, Gary E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10051451/ https://www.ncbi.nlm.nih.gov/pubmed/36985422 http://dx.doi.org/10.3390/molecules28062449

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