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Table 4 FMO energies calculated using B3LYP/6–31 + G(d, p) level and B3LYP/cc-pVTZ level

From: Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

MO(s) B3LYP/6-311G(d, p) B3LYP/cc-pVTZ
E(eV) ΔE(eV) E(eV) ΔE(eV)
HOMO  − 6.1093 3.2295  − 6.1148 3.2385
LUMO  − 2.8798  − 2.8763
HOMO − 1 7.6517 5.5062 7.6517 5.4955
LUMO + 1 2.0425 2.0735
HOMO − 2 7.6471 6.3701 7.6517 6.3312
LUMO + 2 1.2770 1.3205