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. 2024 Feb 27;128(9):1634–1645. doi: 10.1021/acs.jpca.3c08364

Table 2. Calculated Energetic Barriers to Fragment Formation in ONA+ from This Work and Neutral TATB from Literature as Indicated.

reaction ONA+ (eV) TATB (eV)
direct NO2 loss 2.53 2.97;18 3.25;13 3.1620
NNR and NO loss 2.21 2.38;13 2.3220
H-transfer and OH loss 2.29 2.84;13 2.6420
H-transfer and HONO loss 4.29 4.13;13 3.5220