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DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"
(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 ...
DFT data used in training MolE8 chemical ML models
(The University of Nottingham, 2021-11-09)
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Data for paper
"MolE8: Finding DFT Potential Energy Surface Minima Values from
Force-Field Optimised Organic Molecules with New Machine
Learning ...