Browsing by Author "Duchadeau, Bastien"
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DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans" Ermanis, Kristaps; Clarke, Paul A. (The University of Nottingham, 2021-10-29)This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures. There is one top level folder. 'DFT data' contains computational files from the investigation of the ...