The ZPE-corrected X-NO2 (X = C, N, O) bond dissociation energies (BDEsZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDEZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P-98) is strongly related to the BDEZPE indeed, and a polynomial correlation of In(P-98) with the BDEZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem. (C) 2010 Elsevier B.V. All rights reserved.