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Table 6 Polarizability (Å 3 ), dipole moment (Debye) and Gibbs free energy of solvation ΔG solv (kcal/mol) values of the PCU-lactam and PCU-lactone models [B3LYP/6-311G(d,p)]

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Compound α (Å 3 ) μ (Debye) ΔG solv
(kcal/mol)
PCU-lactam 81.218 6.4726 −17.925
PCU-lactim 81.663 3.5616 −17.085
PCU-lactone 79.324 1.2617 −8.893
  1. ∆Gsolv = Gibbs free energy of solvation, α = Polarizability, μ = Dipole moment.