Table 5 Computation of the investigated inhibitor OHB's quantum chemical properties in the gaseous phase at B3LYP/6-31G(d,p).

From: Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

\({E}_{\mathrm{HOMO}}\)

\({E}_{\mathrm{LUMO}}\)

\(\Delta E\)

\(I\)

\(A\)

\(\chi \)

\(\eta \)

\(\sigma \)

\(\Delta N\)

\(\upomega \)

− 8.927

− 2.784

− 6.143

8.927

2.784

5.8555

3.0715

0.3255

0.1863

5.580

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