Species with negative electron affinity and standard DFT methods

Abstract

Concerned about the feasibility of traditional bound-electron models to properly describe ground state anion surfaces, we calculated the negative electron affinity of a representative set of compounds, finding a good correlation between the experimental data and theoretical values obtained with the popular B3LYP functional and Pople′s relatively inexpensive standard basis sets (6-311+G(2df,p)//6-31+G*) in the cases of valence anions.