Table 3 Global reactivity descriptors of Violacein and GDP reference ligand.

From: Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach

Global reactivity descriptors

Violacein

GDP

E Homo (eV)

− 0.031818

0.017180

E Lumo (eV)

0.040749

0.132092

ΔE (gap) = E LUMO − E HOMO (eV)

0.072567

0.114917

Electrostatic potential (V)

− 120,979

− 153.785

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