Journal of Infrastructure Preservation and Resilience

Table 6 Quantum calculation results of the APE obtained by using PM3 method

From: Mechanism of corrosion protection in chloride solution by an apple-based green inhibitor: experimental and theoretical studies

Molecule	E_HOMO (eV)	E_LUMO (eV)	Energy gap (ΔE, eV)	μ (Debye)
C₂₆H₅₀NO₇P	−8.863	−1.108	7.755	17.0
C₃₁H₄₃N₅O	−8.471	−0.093	8.378	6.6

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