Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory

Yassine Bouchafra, Avijit Shee, Florent Real +2

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X${}^{-}$, X = F-At) in water. This approach is based on ele…