Abstract
- High accuracy for DFT-predicted 1JCH-couplings can be achieved without ad hoc corrections or empirical scaling by careful selection of the DFT method utilized for geometry optimization and J-coupling calculations.
Enhancing the utility of 1JCH coupling constants in structural studies through optimized DFT analysis
Academic Article
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Overview
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Publication Date
- 2019-04-01
Published In
- Chemical Communications Journal