Table 3 The calculated total energy (Etot), Enthalpy (H), Gibbs free energy (G), Entropy (S), hardness (ɳ), softness (σ), and electron affinity (A) of 9a and 9i at B3LYP/6–31 + G(d, p) level of theory.[(a)in Hartree/particle. (b) in cal/mol.K. (c) in ev. (d) in ev−1].

From: Design, synthesis, biological evaluation and computational studies of 4-Aminopiperidine-3, 4-dihyroquinazoline-2-uracil derivatives as promising antidiabetic agents

Entry

Etot(a)

H(a)

G(a)

S(b)

ɳ(c)

σ(d)

A(c)

9a

-1513.673

-1513.672

-1513.761

186.431

2.141

0.233

1.407

9i

-4532.289

-4532.288

-4532.384

202.685

2.0335

0.245

1.768

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