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FukuiProperty

The result type associated with property calculations including properties=["fukui"].

Fields

chemical_potential

Chemical potential of the molecule.

  • Type: float
electronegativity

Electronegativity of the molecule.

  • Type: float
electrophilic

Fukui electrophilic attack susceptibility for each atom.

  • Type: Array
hardness

Chemical hardness of the molecule.

  • Type: float
nucleophilic

Fukui nucleophilic attack susceptibility for each atom.

  • Type: Array
radical

Fukui radical attack susceptibility for each atom.

  • Type: Array
softness

Chemical softness of the molecule.

  • Type: float