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DFT-GIAO 19F NMR Chemical Shift Prediction Using B3LYP/pcSseg-3: Application to Augment Structure Elucidation of

Rittik K Ghosh1, Gabriel A Valdivia-Berroeta1, Dongyue Xin1,2

  • 1Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, Connecticut 06877, United States.

The Journal of Organic Chemistry
|July 14, 2025
PubMed

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