Bond Dissociation Energy of Halogen Oxides

Abstract

Bond Dissociation Energy (BDE) of halogen oxides have been studied theoretically. Density Functional Theory (DFT) functionals have been performed on the 6-311+G (2df) level of basis set. For comparison, the results of composite method G3B3 and available experimental data are used. In general both pure DFT functionals and hybrid methods predict excellent results for these energies. However, the hybrid method predictions are closer to experimental data than those of pure DFT functionals.