Table 1.

The energies of the HOMO (eV), LUMO (eV), energy gap (E_g) and electronic NBO stabilization energies of the studied systems.

Systems	EHOMO (eV)	ELUMO (eV)	Eg (eV)	µ	ω	ΣNBO (E2)
C24 (S1)	− 5.3713	− 4.8164	0.5549	− 5.0939	6.0888	ΣE(2) = 43.46
CaencC24 (S2)	− 6.2143	− 4.2493	1.9650	− 5.2318	11.9820	ΣE(2) = 177.00
NidoCaencC24 (S3)	− 5.2072	− 4.6444	0.5628	− 4.9259	5.9449	ΣE(2) = 269.64
AgdecNidoCaencC24(S4)	− 4.6649	− 4.1767	0.4882	− 4.4208	5.2983	ΣE(2) = 155.00
H@CaenC24 (HC)	− 5.1283	− 4.1405	0.9878	− 4.6344	6.8123	ΣE(2) = 169.80
H@CaenC24 (HCa*)	− 6.1914	− 4.0934	2.0980	− 5.1424	13.2526	ΣE(2) = 153.40
H@NidopCaenC24 (HNi*)	− 5.0866	− 4.6205	0.4661	− 4.8536	5.6705	ΣE(2) = 158.79
H@AgdecNidopCaenC24(HAg*)	− 5.5015	− 4.9737	0.5279	− 5.2377	6.1707	ΣE(2) = 220.63