DELTA50: A Highly Accurate Database of Experimental <sup>1</sup>H and <sup>13</sup>C NMR Chemical Shifts Applied to DFT Benchmarking

DELTA50: A Highly Accurate Database of Experimental <sup>1</sup>H and <sup>13</sup>C NMR Chemical Shifts Applied to DFT Benchmarking

Density functional theory (DFT) benchmark studies of <sup>1</sup>H and <sup>13</sup>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 measur...

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Bibliographic Details
Main Authors: Ryan D. Cohen, Jared S. Wood, Yu-Hong Lam, Alexei V. Buevich, Edward C. Sherer, Mikhail Reibarkh, R. Thomas Williamson, Gary E. Martin
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
NMR
DFT
chemical shift predictions
benchmark
computational chemistry
Online Access:https://www.mdpi.com/1420-3049/28/6/2449

Internet

https://www.mdpi.com/1420-3049/28/6/2449

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