Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials

The thermochemistry of C/H/O/N compounds plays a fundamental role in understanding the reactivity and safety of energetic materials. Herein, a number of composite methods are used to compute bond dissociation energies and enthalpies of formation of C/H/O/N species with enough chemical diversity. The performance of the used five composite methods is systematically analyzed. The structural effect on the bond dissociation energies and enthalpy of formation of the studied species are analyzed. The present work not only provides valuable information for the selection of composite methods for C/H/O/N systems, but also highlights the foundation towards the synthesis of energetic materials.