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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 for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
(The University of Nottingham, 2021-11-26)
This dataset contains Gaussian DFT output files of the key ground-states
and transition state DFT optimized structures for the results reported in the paper
"Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction ...
Raw data for new compounds described in the paper "Gold(I)-Catalyzed Nucleophilic Allylation of Azinium Ions with Allylboronates"
(University of Nottingham, 2022-03-04)
Raw data for new compounds described in the paper "Gold(I)-Catalyzed Nucleophilic Allylation of Azinium Ions with Allylboronates"
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 ...
DFT data for "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes"
(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 ...