Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

MO Related Descriptors

Highest occupied molecular orbital (HOMO) energy

Lowest unoccupied molecular orbital (LUMO) energy

Absolute hardness

Activation hardness

Fukui atomic nucleophilic reactivity index

Fukui atomic electrophilic reactivity index

Fukui atomic one-electron reactivity index

Mulliken bond orders

Free valence

 

 
   
 
   
University of Florida 2001.
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