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Table 2 The calculated energies and thermodynamic parameters of the studied isomers of 2

From: Synthesis, characterization, X-ray structure, computational studies, and bioassay of novel compounds combining thiophene and benzimidazole or 1,2,4-triazole moieties

Parameter

2a

2b

E (a.u.)

−4063.8089

−4063.8145

ZPVE (a. u.)

0.3423

0.3437

S (cal mol−1 K−1)

182.2

182.5

∆G (kcal/mol)

−3.2919

0.0000

μ (Debye)

4.95

5.95

% POP

0.4

99.6

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BMC Chemistry

ISSN: 2661-801X

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