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