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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

MoleculeEHOMO (eV)ELUMO (eV)Energy gap (ΔE, eV)μ (Debye)
C26H50NO7P−8.863−1.1087.75517.0
C31H43N5O−8.471−0.0938.3786.6