Conclusions
By computationally modelling the reaction of a diiron-mediated N–N bond
cleavage (the decomposition reaction of complex
Cp*Fe(μ -SEt)2(μ -NHNH3)FeCp*(Cp*=η 5-C5Me5,1 ) to
Cp*Fe(μ -SEt)2(μ -NH)FeCp*(2 ) and NH3), a wide range of DFT functionals
have been performed for the benchmark study compared with the higher
level MP2 and DLPNO-CCSD(T) results. The DFT benchmarks show that the
HGGA functional of B1B95 is the best functional among all of the
benchmarked DFT functionals for the structures and relative energies.
The reliability of these three functionals (mPW1PBE, HSE1PBE and
HSEh1PBE) follows the B1B95. This work can help better choosing
reasonable DFT functional to study the N–N bond cleavage of dinuclear
clusters.