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Table 3 LogP, total energy, energy gap and frontier orbital energy

From: Microwave assisted synthesis, antifungal activity, DFT and SAR study of 1,2,4-triazolo[4,3-a]pyridine derivatives containing hydrazone moieties

DFT 4c 4k
E total/Hartreeb −1519.50133881 −1339.28590225
E HOMO/Hartree −0.12708 −0.23503
E LUMO/Hartree 0.00908 −0.07634
ΔE a/Hartree 0.13616 0.15869
LogP 1.91 −0.43
  1. aΔE = E LUMO − E HOMO
  2. b1 Hartree = 4.35974417 × 10−18, J = 27.2113845 eV