Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

Table 3

Electrodonating (𝜔⁻) and electroaccepting (𝜔⁺) powers and net electrophilicity Δ𝜔^± of Naringin calculated with the M06, M06L, M06-2X, and M06-HF density functionals and the MIDIY basis set. The upper part of the table shows the results derived assuming the validity of Koopmans' theorem, and the lower part shows the results derived from the calculated vertical 𝐼 and 𝐴.

Property	M06	M06L	M06-2X	M06-HF
𝜔^−	3.9878	4.4348	5.9666	6.6704
𝜔^+	0.7194	1.4346	1.6152	1.4485
Δ𝜔^±	4.7072	5.8694	7.5818	8.1189
𝜔^−	5.2810	5.3980	5.2580	5.5754
𝜔^+	0.9064	0.9065	0.9527	0.9691
Δ𝜔^±	6.1874	6.3045	6.2107	6.5445