Table 7 The obtained values for ρ(r), ∇2ρ(r), V(r), G(r), VIR, and the hb in the BCP.

From: Computational study of metal doped coronene quantum dots for formaldehyde sensing and adsorption in medical and environmental applications

Complex

ρ(r)

∇2ρ(r)

V(r)

G(r)

VIR

Hb

B97D (Water phase)

 Coronene@FA

0.0098

− 0.0081

0.0066

− 0.0015

0.0052

0.005

 Zn.Coronene@FA

0.0541

− 0.0595

0.0657

0.0061

0.0719

0.071

 Al.Coronene@FA

0.0502

− 0.07827

0.0738

0.0044

0.0693

0.078

WB97XD (Water phase)

 Coronene@FA

0.0089

− 0.0074

0.0060

− 0.0014

0.0045

0.004

 Zn.Coronene@FA

0.0225

− 0.0101

0.0098

− 0.0002

0.0096

0.009

 Al.Coronene@FA

0.0523

− 0.0846

0.0793

− 0.0052

0.0741

0.074

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