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We have performed {\it ab initio} calculations for a series of energeticsolids to explore their structural and electronic properties. To evaluate theground state volume of these molecular solids, different dispersion correctionmethods were accounted in DFT, namely the Tkatchenko-Scheffler method (with andwithout self-consistent screening), Grimme's methods (D2, D3(BJ)) and thevdW-DF method. Our results reveals that dispersion correction methods areessential in understanding these complex structures with van der Waalsinteractions and hydrogen bonding. The calculated ground state volumes and bulkmoduli show that the performance of each method is not unique, and therefore acareful examination is mandatory for interpreting theoretical predictions. Thiswork also emphasizes the importance of quasiparticle calculations in predictingthe band gap, which is obtained here with the GW approximation. We find thatthe obtained band gaps are ranging from 4 to 7 eV for the different compounds,indicating their insulating nature. In addition, we show the essential role ofquasiparticle band structure calculations to correlate the gap with theenergetic properties.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids