Species with negative electron affinity and standard DFT methodsElectronic supplementary information (ESI) available: (i) Details of calculations (total energies, zero point corrections, etc.) and correlations obtained with different basis sets. (ii) Color graphics: structure, dipole, SOMO diagram and spin densities. (iii) xyz coordinates of all species. See http://www.rsc.org/suppdata/cp/b4/b403898c/

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.