Reply to the 'Comment on "Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 "' by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys. , 2022, 24 , DOI: 10.1039/D2CP03013F.

In this Reply, we answer the main argument raised in the Comment about the energy of the NO 3 radical and its influence in the reaction profiles of the reaction of the NO 3 radical with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 by C. J. Nielsen and Y. Tang. The optimized geometry of the NO 3 radical has been obtained using 49 DFT functionals: 26 functionals predict a minimum with D 3h symmetry and 23 with C 2v symmetry. The former functionals have been used to calculate the thermodynamic values of three reactions (X + HNO 3 → XH + NO 3 , X= OH, CH 3 and CCl 3 ) and compared with experimental data. Those functionals with smaller errors have been used to recalculate the barriers of the reaction of NO 3 with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 . The results show differences of 10.5 kJ mol -1 when compared to those obtained with the M08HX functional.