. 2018 Mar 9;9(15):3649–3663. doi: 10.1039/c8sc00903a

Table 5. Bond dissociation energies in kcal mol^–1 for the O–NO₂ and C–ONO₂ bonds in PETN–CH, PETN–CMe, and PETN–CNH₂, with PETN for comparison, computed in the gas phase using the DFTB-lanl22 model and, for PETN, density functional theory with the wB97XD functional15.

Table 5. Bond dissociation energies in kcal mol–1 for the O–NO2 and C–ONO2 bonds in PETN–CH, PETN–CMe, and PETN–CNH2, with PETN for comparison, computed in the gas phase using the DFTB-lanl22 model and, for PETN, density functional theory with the wB97XD functional15.