BHLYP-D3(BJ)/ma-def2-TZVP optimized structures of reactant, transition state, and product for Reactions (1) and (4) (those presenting the highest and the lowest energy barrier, respectively). Distances are in Å, those in teal refer to H-bond lengths. The atoms are color-coded as follows: red, oxygen; light gray, hydrogen; gray, carbon; blue, nitrogen. The geometries for Reaction 2 and 3 are available in the Appendix.