Table 1.

Highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy values of OLE and OLE + H⁺ isomers and their ΔEs.

eV	OLE	OLE O2H+	OLE GluO + H+	OLEC11=O + H+	H2O
HOMO	−10.94	−12.69	−12.58	−12.83	−17.82
HOMO + 1	−11.75	−14.6	−14.48	−14.76	−19.1
HOMO + 2	−12.13	−15.21	−15.04	−14.98	−20.68
LUMO	3.013	−1.664	−1.883	−3.414	7.871
LUMO-1	3.666	−1.227	−0.4203	0.3386	8.423
LUMO-2	3.76	−0.2421	0.1457	0.6718	–
∆E HOMO/UMO	7.93	11.026	10.697	9.416	–