Optimized Geometries
Firstly, we examined the geometries of stationary points (including reactant, transition state and product) along the reaction coordinate of the reaction of diiron-mediated N–N bond cleavage. The resulting selected framework geometry parameters are collected in Table S2-S4. A wide range of DFT functionals were used for the benchmark study, including local, gradient-corrected, hybrid exchange-correlation, and long-range functionals. The RMSE (root mean square error) andR 2 (the
Table 2 . Benchmarked DFT functionals.