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Table 1 The calculated physiochemical quantities of the niacin at B3LYP/6-311G** level

From: Electrochemical investigations and theoretical studies of biocompatible niacin-modified carbon paste electrode interface for electrochemical sensing of folic acid

 

B3LYP

B3LYP-GD3BJ

N1

N2

N1

N2

DM (debye)

3.246

0.569

3.248

0.566

α (au)

72.360

72.288

72.293

72.221

ΔE (au)

− 436.872568

− 436.872920

− 436.897002

− 436.897358

ΔH (au)

− 436.864611

− 436.864968

− 436.889043

− 436.889403

ΔG (au)

− 436.904559

− 436.904900

− 436.929011

− 436.929352

ΔEthermal (kcal/mol)

69.406

69.417

69.459

69.469

Cv (cal/molK)

26.317

26.300

26.301

26.284

S (cal/molK)

84.079

84.044

84.120

84.080