Published July 29, 2024 | Version v2
Dataset Open

Catalyst Control over S(IV)-stereogenicity via Carbene-derived Sulfinyl Azolium Intermediates

Description

This folder /DFT_optimized_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper

"Catalyst Control over S(IV)-stereogenicity via Carbene-derived Sulfinyl Azolium Intermediates"

where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...

Files

DFT_optimized_structures.zip

Files (79.9 kB)

Name Size Download all
md5:c3dca8774f744107559e8ed6b82574c9
79.9 kB Preview Download