Table 5.

Calculated of QCDs descriptors.

	SSBO	SSBM	SSBP
EHO(inh)(eV)	−5.976	−6.698	−6.438
EBV(inh)(eV)	−2.524	−2.965	−3.529
ΔE(inh)(eV)	3.452	3.733	2.909
ΔE(inh-Fe)(eV)	6.207	5.485	5.745
μ(eV)	−4.250	−4.832	−4.984
η(eV)	3.452	3.733	2.909
σ(eV${}^{\mathbf{\text{-1}}}$)	0.289	0.267	0.343
ω(eV)	2.616	3.127	4.269
ΔN	1.149	0.984	1.237

$\mathrm{\text{FEL}}={\mu }_{Fe(110)}=-{\chi }_{Fe(110)}=\frac{E_{HO(Fe\left(110\right))}+E_{BV\left(Fe\left(110\right)\right)}}{2}=-12.183$ eV; ${\eta }_{Fe(110)}=0$ eV.