Ligand Enabled Dual Ligand Controlled Non-directed C−H Thioarylation of Arene and Heteroarene Molecules
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This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "CLigand Enabled Dual Ligand Controlled Non-directed C−H Thioarylation of Arene and Heteroarene Molecules" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...
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2022-02-04
