NH3+N2O3 reaction. High level calculations

We have undertaken a comprehensive study of the NH3+N2O3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH3−N2O3→2N2−3H2O with ΔrH=−170.08 kcal/mol N2.