Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds

This paper presents the thermochemical properties of 42 energetic materials commonly used in explosives and/or propellants. The standard enthalpies of formation at 298.15 K and heat capacities and entropies in the temperature range of 300–5000 K have been computed by means of the density functional theory in quantum chemistry along with a protocol developed for these energetic compounds. The resulting data, currently not available in the literature, are critical for modeling reaction mechanisms and combustion-wave structures of these materials.