Calculation of chemical reaction energies using the AM05 density functional

TL;DR

This paper evaluates the performance of the AM05 density functional in calculating chemical reaction energies, comparing it to other functionals using the G2 test suite, and finds it performs well despite its simplicity.

Contribution

The study provides the first comparison of AM05's accuracy on reaction energies, highlighting its competitive performance among pure density functionals.

Findings

AM05 performs nearly as well as other pure functionals.

AM05 does not outperform hybrid B3LYP.

AM05's simplicity is advantageous for computational efficiency.

Abstract

We present results that compare the accuracy of the AM05 density functional to a set of chemical reaction energies. The reactions were generated from the singlet species in the well-known G2 test suite. Our results show that, in general, the AM05 functional performs nearly as well as the other "pure" density functionals, but none of these perform as well as the hybrid B3LYP functional. These results are nonetheless encouraging because the AM05 functional arises from very simple assumptions, and does not require the calculation of the Hartree-Fock exchange integrals.