Fig. 3. Gibbs free energy (kcal mol−1) profile obtained at the SMD(Benzene)/UB3LYP-D3/6-31G**, SDD(Fe) level of theory for the Fe-porphyrin catalyzed intramolecular C(sp2)–H amination of fused 1,2,3,4-tetrazole. The color codes used for distinguishing various spins are brown (close-shell singlet), red (open-shell singlet), dark blue (triplet), and black (quintet).
