. 2020 Dec 31;7(1):e05756. doi: 10.1016/j.heliyon.2020.e05756

Table 7.

Calculated total free energy (ΔG_T), redox potential (E_M⁺_/M) and electronic parameters of the studied compounds.

	ΔG_T (kJ/mol)	E_M^oxi_/M^red (mV)	IP (kJ/mol)	EA (kJ/mol)	α (Debye)	HOMO (kJ/mol)	LUMO (kJ/mol)	HOMO-LUMO (kJ/mol)
1’ (I_oxi)	478.50	-1229.0	665.21	312.73	2.1074	-665.21	-312.73	352.47
Ascorbic Acid	284.90	-727.40 (-0.281)^a	1041.1^b	107.77^b	9.5490^b	-1041.1^b	-107.77^b	933.19^b

Ref. [84].

Ref. [83].