Table 3. Global Reactivity Descriptors (Ionization Potential, Electron Affinity, Chemical Potential, Chemical Hardness, and Chemical Softness) of M@TGQD.

complex	IP (eV)	EA (eV)	EA (eV)a	chemical hardness (eV)	chemical softness (eV)	chemical potential (eV)
TGQD	4.89	3.24	3.22	0.82	0.61	–4.07
Li@rp	4.19	2.63	2.61	0.78	0.64	–3.41
Li@r8d	4.22	2.62	2.60	0.80	0.63	–3.42
Li@r8a	4.33	2.64	2.62	0.84	0.59	–3.49
Li@rc	4.08	2.80	2.78	0.64	0.78	–3.44
Na@r8d	4.05	2.47	2.45	0.79	0.63	–3.26
Na@r8a	4.12	2.49	2.47	0.82	0.61	–3.31
Na@rc	3.96	2.60	2.58	0.68	0.73	–3.28
K@r8d	3.94	2.36	2.33	0.79	0.63	–3.15
K@r8a	4.00	2.37	2.35	0.81	0.61	–3.19
K@rc	3.89	2.50	2.48	0.69	0.72	–3.19

^aEA calculated at B3LYP/6-311+G(2d,p).