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Table 3 The calculated FMO parameters using B3LYP/6-311G(d, p) level

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

Parameters B3LYP/6-311G(d, p) B3LYP/cc-pVTZ
EHOMO  − 6.1093  − 6.1148
ELUMO  − 2.8798  − 2.8763
I (eV) 6.1093 6.1148
A (eV) 2.8798 2.8763
χ (eV) 4.4945 4.4955
η (eV) 1.6147 1.6192
S (eV)−1 0.3097 0.3088