High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Abstract

The quadratic complete basis set ab initio computational approach and the hybrid density functional theory method were used to evaluate electron affinities of multi-spin diatomic molecules. The generalization stating that the hybrid density functional theory method is inappropriate for negative molecules was rejected, and the overestimation of the correlation effect was suggested as the cause of the high electron affinities.