DNA Phosphate: An Effective Catalyst for Asymmetric Ion-Pairing Catalysis in Water

This folder contains the xTB-optimized geometries (in .xyz format) accompanying the paper "DNA Phosphate: An Effective Catalyst for Asymmetric Ion-Pairing Catalysis in Water". Where conformers occur, they are always named from the lowest single-point DFT energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... This folder contains the following subfolders: /Fluorination/ --> xTB-optimized structures for fluorination reaction /Mannich_reaction/ --> xTB-optimized structures for Mannich reaction