Browsing by Subject "Computational chemistry"
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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)=============================================================== Data for paper "MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning ...