Browsing by Subject "DFT, borylation, iridium catalysis"

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DFT data for "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes"

Ermanis, Kristaps; Phipps, Robert J. (The University of Nottingham, 2023-09-15)

This dataset contains Gaussian DFT output files of the ground-state and transition state DFT optimized structures for the paper "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective ...