Table 3. Frontier Orbital Energies η, μ, S, χ, and ω of the SrTiO₃/Ag/rGO Combination Were Computed Using B3LYP/6-31G++(d,p) Levels.

parameters	LANL2D2/B3LYP/6-31G++(d,p)
SCF energy (a.u)	–459.9595
EHOMO (eV)	–9.3903
ELUMO (eV)	–6.9444
ΔEGAP (eV)	2.446
EHOMO–1 (eV)	–9.99756
ELUMO+1 (eV)	–6.5337
ΔEGAP (eV)	3.4639
EHOMO–2 (eV)	–10.1646
ELUMO+2 (eV)	–5.3355
ΔEGAP (eV)	4.5292
χ (eV)	8.1674
μ (eV)	–8.1674
η (eV)	1.2229
S (eV)	0.8178
ω = μ2/2η	0.9145