Variety of [Fe, N, O] isomers. A theoretical study

A systematic study of the different [Fe, N, O] isomers provides further understanding of the physical qualities of this system. The investigation reports on the global minimum, their ground states and barriers for interconversions on different potential energy hypersurfaces. The study also offers an examination of the applicability of the methods used, including the density functional/Hartree-Fock hybrid method and the multireference-averaged quadratic coupled cluster technique.