Table 8 List of the parameters attained through the DFT analysis.

From: Electrochemical and computational investigation of Tinospora cordifolia fractions as a novel corrosion inhibitor for carbon steel in seawater medium

Code

Molecule

Basis set

DNP

Function

GGA

E HOMO (ev)

− 0.28076

ELUMO (ev)

− 0.19216

ΔE (eV)

0.0886

IP (eV)

0.28076

EA (eV)

0.19216

χ (eV)

0.0443

ƞ (eV)

0.23646

σ

4.229045082

∆N (Fe) (e)

0.107062911

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