Mechanistic Insights into Luminol Chemiluminescence: The Role of Peroxide Bond Cleavage and N₂ Loss

This repository contains XYZ files with the Cartesian coordinates of optimised key geometries involved in the chemiluminescence mechanisms of luminol proposed in the associated main article. The dataset includes optimised stationary points (minima and transition states) as well as geometries obtained from two-dimensional scan of the potential energy surface, all calculated at the CASSCF level using a bicyclic endoperoxide (R-EP) as a reduced model of luminol.