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Advances in Chemistry
Table of Contents
Advances in Chemistry
/
2017
/
Article
/
Tab 4
/
Research Article
Inhibition of Aluminium Corrosion in 1.0 M HCl by Caffeine: Experimental and DFT Studies
Table 4
Molecular properties of caffeine calculated with B3LYP/6-31G (d).
Parameter
Value
(eV)
(eV)
(eV)
5.140
(eV)
5.959
(eV)
0.819
(eV)
3.389
(eV)
2.570
(eV
−1
)
0.389
(Debye)
3.835
0.173
(eV)
2.234
TE (a. u)