Table 7 Global quantum chemical descriptors of Pyrano PY obtained from DFT calculations.

From: Waste-derived nano-Al₂O₃-loaded pyranopyrazole composite for high-capacity cadmium and methylene blue removal with mechanistic and DFT validation

Descriptors

I (eV)

A (eV)

Ƞ (eV)

σ (eV− 1)

X (eV)

µ (eV)

ω (eV)

ΔEg (eV)

Value

9.598

1.042

4.278

0.117

5.320

−5.320

3.31

8.556

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