Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory.

Atom equivalent energies have been derived from which the gas-phase heat of formation of explosive molecules can be estimated from fast, semiempirical density functional tight binding total energy calculations. The root-mean-square deviation and maximum deviation of the heats of formation from the experimental values for the set of 45 energetic molecules compiled by Byrd and Rice [ , 2006, 110, 1005-1013] are 10.4 and 25.