Optimized geometries.https://doi.org/10.7910/DVN/QEDEQVMorgante, PierpaoloLudowieg, Herbert D.Autschbach, JochenHarvard Dataverse2022-03-272022-03-27T17:14:38ZAll geometries have been optimized with B3LYP-D3(BJ)/def2-TZVP in the gas phase using the Gaussian 16 program. All files are in .xyz format. The structures for d-glucose (molecule 8) and camphor (molecule 17) have been re-optimized with B3LYP-D3(BJ)/def2-TZVP using the C-PCM framework. Water and tetrachloromethane were used as solvents. The file solvent_geometries.txt includes the .xyz coordinates of the reoptimized structures.ChemistryComputer and Information ScienceMorgante, Pierpaolo2022-03-14CC0 1.0