. 2023 Oct 16;13(43):30118–30128. doi: 10.1039/d3ra04874h

Frontier molecular orbitals energies (E_HOMO and E_LUMO), electronegativity (χ), chemical hardness (η), chemical softness (S) and electron affinity (EA).

Entry	E _HOMO ^a	E _LUMO ^a	ΔE^a	χ ^a	η ^a	S ^b	EA^a
4a	−5178	−1697	3481	3438	1740	0.574	1697
4b	−5885	−1911	3975	3898	1987	0.503	1911

EV.

(EV)⁻¹.

Frontier molecular orbitals energies (EHOMO and ELUMO), electronegativity (χ), chemical hardness (η), chemical softness (S) and electron affinity (EA).