Table 5 The calculated quantum chemical parameters for the studied NBAP inhibitor in the gas and aqueous phase obtained using the DFT method at the B3LYP/6-31G(d, p) basis set.

From: Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel

Quantum

parameters

Gas

Phase

Aqueous

phase

Etot(eV)

-22,762

-22762.3

ELUMO(eV)

-2.4

-2.5

EHOMO(eV)

-6.07

-6.00

ΔEGAP (eV)

-3.67

-3.35

µ (Debye)

5.32

6.22

η(eV)

1.83

1.67

σ (eV− 1)

0.54

0.6

χ (eV)

4.23

4.33

ω (eV)

4.87

5.6

ΔN

0.75

0.79

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