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. 2023 Apr 7;8(15):14131–14143. doi: 10.1021/acsomega.3c00821

Table 2. EHOMO, ELUMO, and Energy Gap (ELUMOEHOMO) of Investigated Sensors and Their Ionic Formsa.

comp. HOMO LUMO energy gap
SM-1 –6.889 –1.912 4.977
SM-1-an1 –6.030 –1.371 4.659
SM-1-an2 –6.064 –1.834 4.230
SM-1-an3 –5.723 –1.403 4.320
SM-2 –6.999 –1.886 5.113
SM-2-an1 –6.092 –1.390 4.702
SM-2-an2 –6.172 –1.820 4.352
SM-2-an3 –5.707 –1.250 4.457
SM-3 –6.899 –1.895 5.004
SM-3-an1 –6.009 –1.330 4.679
SM-3-an2 –6.101 –1.820 4.281
SM-3-an3 –5.646 –1.248 4.398
a

Units in eV.