Table 1.

Chemical reactivity indices of [Cu(Gln)(phen)(H₂O)]⁺ complex using PB1PBE functional and 6–31++G(d, p) and SDD computational levels.

Descriptor	Equation	Medium (eV or ∗1/eV∗)
		Vacuum	Methanol	Water
HOMO	–	−9.53	−7.46	−7.41
LUMO	–	−5.54	−2.74	−2.69
ΔEg	LUMO – HOMO	3.99	4.71	4.72
IP	– HOMO	9.53	7.46	7.41
EA	– LUMO	5.54	2.74	2.69
χ	– ½ (LUMO + HOMO)	7.54	5.10	5.05
μ	½ (LUMO + HOMO)	−7.54	−5.10	−5.05
η	½ (LUMO – HOMO)	1.99	2.36	2.36
ς	1/2η	0.25∗	0.21∗	0.21∗
ϖ	μ2/2η	14.25	5.52	5.40