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.