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sci.molecular-orbital-Huckel Calculator
Calculates Hückel molecular orbital energies E = α + mβ and coefficients from the secular determinant for conjugated π systems. Benzene: E = α + 2β (lowest), α + β (×2), α − β (×2), α − 2β (highest) — total π energy = 8β, resonance energy 2β above three isolated double bonds.
Inputs
N Pi Carbons
Count of items or occurrences.
Alpha Ev
Reference formula or conversion factor shown for context.
Beta Ev
Reference formula or conversion factor shown for context.
Results
HOMO energy (eV)
Sample size or count used in the calculation.
LUMO energy (eV)
Sample size or count used in the calculation.
HOMO-LUMO gap (eV)
Reference formula or conversion factor shown for context.
total π electron energy (eV)
The combined total across all inputs and components.