XYZ files & Spin densities and Molecular Orbitals for "Quantum mechanical simulations of the radical-radical chemistry on icy surfaces"



1. Structures of the optimized geometries obtained when investigating radical--radical reactions on the surfaces of amorphous water ices mimicking the chemical processes that take place in the interstellar medium. Structures in XYZ format, all together in a single PDF file. 2. Figures of the spin densities and molecular orbitals (the ones corresponding to the unpaired electrons) of each one of the stationary points on the PESs, the adsorbed geometries, and the isolated radicals for reference.
Date made available8 Dec 2021

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