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Table 1 Calculated quantum chemical properties for the most stable conformation of (ATC)

From: Synthesis, inhibition effects and quantum chemical studies of a novel coumarin derivative on the corrosion of mild steel in a hydrochloric acid solution

Function Function values
EHOMO 7.909 eV
ELUMO 3.901 eV
EHOMO–ELUMO −4.008 eV
f max 0.164
f + max 0.093
Dipole Moment 4.959