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. 2024 May 3;9(19):20753–20772. doi: 10.1021/acsomega.3c07520

Table 3. Quantum Chemical Parameters of FA and FAM Obtained by DFT Methods.

parameters FA FAM
EHOMO (eV) –6.2056 –6.1675
ELUMO (eV) –1.9489 –2.0648
energy gap (ΔE) (eV) 4.2567 4.1027
ionization potential (IP) (eV) 6.2056 6.1675
electron affinity (EA) (eV) 1.9489 2.0648
electronegativity (χ) (eV) 4.0772 4.1161
global hardness (η) (eV) 2.1283 2.0513
softness (σ) (eV–1) 0.4698 0.4875
chemical potential(μ) (eV) –4.0772 –4.1161
electrophilicity index (ω) (eV) 3.9053 4.1296