Table 5 The calculated energies of the compound 3.

From: A comparison between observed and DFT calculations on structure of 5-(4-chlorophenyl)-2-amino-1,3,4-thiadiazole

Quantum descriptors

B3LYP/6-31+ G(d,p)

B3LYP/6-311+ G(d,p)

Monomer

Dimer

Monomer

Dimer

ELUMO (eV)

−4.95

−4.99

−5.02

−5.02

EHOMO (eV)

−7.98

−7.59

−8.03

−7.96

ΔE (eV)

3.04

2.60

3.01

2.93

μ (eV)

6.46

6.29

6.53

6.49

η (eV)

1.52

1.30

1.50

1.46

ζ (eV)

0.32

0.38

0.33

0.34

Ψ (eV)

13.72

15.21

14.15

14.33

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