Skip to main content

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