Cartesian Coordinate Dataset for "A Cooperative Proton-Relay Pathway in Imide Racemization: An Electronic-Structure Perspective"

This dataset contains Cartesian coordinate files supporting the manuscript “A Cooperative Proton-Relay Pathway in Imide Racemization: An Electronic-Structure Perspective” by Kohei Motoki and Hirotoshi Mori. The dataset includes optimized reactants, transition states, intermediates, and products for the racemization pathways of thalidomide (TD), EM12, and their analogues. Structures for gas-phase models and microhydrated models containing one or two explicit water molecules are provided in XYZ format. Geometry optimizations and vibrational frequency analyses were performed at the B3LYP/aug-cc-pVDZ level, and single-point energies were refined at the DLPNO-CCSD(T)/aug-cc-pVDZ level, as described in the associated manuscript and Supporting Information.