Bromine and mixed bromine chlorine oxides: wave function (CCSD(T) and MP2) versus density functional theory (B3LYP) calculations

A study was conducted to analyze bromine peroxide, mixed bromine and chlorine peroxides, and their isomers using wave functional and density functional theory techniques. The form and relative stability of the species were examined using optimized geometries, harmonic frequencies, relative energies and isodesmic heats of formation. Results indicated the effectiveness of the methods in determining bond lengths.