A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S]

Table 4

The HOMO and LUMO energies, interfrontier energy gaps (Δ𝜀), and molecular hardness (𝜂) of the model (B3LYP/6-31+G(d)).

	HOMO (eV)	LUMO (eV)	Δ𝜀 (eV)	𝜂 (eV)
No field (𝐹0)	−5.54013358	−3.99394885	1.5462	0.7731
𝐹𝑋	−5.61604421	−3.73847561	1.8776	0.9388
𝐹𝑌	−5.54044079	−3.99268815	1.5478	0.7739
𝐹𝑍	−5.58665173	−3.73864011	1.8480	0.9240

Δ𝜀=𝜀_LUMO−𝜀_HOMO, 𝜂=0.5Δ𝜀.