NLO parameters: dipole moment (μ_o), polarizability (α_o), first hyperpolarizability (β_o), projection of β on dipole moment vector (β_vec), hyper-Rayleigh (β_HRS), second hyperpolarizability (γ_o), crucial excitation energies (E_ex), change in dipole moment (Δμ), vertical ionization energy (V_IE), maximum absorbance (λ_max) and oscillator strength (f_o) of isolated 6CT and AA@6CT & SA@6CT complexes.

LC-BLYP
Complexes units	μ o D	α o au	β o au	β vec au	β HRS au	γ o au	ΔEex eV	Δμ D	V IE eV	λ max nm	f o au
6CT	4.85	384.56	2 × 102	—	—	—	0.85	1.19	6.96	328	0.49
Li@6CT	6.00	528.90	3 × 104	1.5 × 104	1.5 × 104	2.0 × 106	3.10	1.76	5.02	424	0.38
Li3O@6CT	6.50	529.20	2 × 104	9.8 × 103	1.1 × 104	1.7 × 106	3.10	1.38	5.03	425	0.28
Na@6CT	6.93	562.53	4 × 104	2.3 × 104	2.4 × 104	4.1 × 106	3.06	2.31	4.98	443	0.21
Na3O@6CT	6.89	581.13	5 × 104	2.5 × 104	2.7 × 104	2.6 × 106	1.66	6.19	4.94	883	0.09
K@6CT	7.27	375.62	5 × 103	3.9 × 103	2.3 × 103	5.6 × 106	2.96	1.34	4.92	448	0.71
K3O@6CT	13.17	553.15	3 × 103	2.5 × 103	1.3 × 103	3.6 × 105	2.39	2.95	6.33	809	0.04