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Table 1 Frontier energy levels and HOMO–LUMO gap for linseed oil component acids calculated with B3YLP and PBE functionals

From: New insights into the deterioration of TiO2 based oil paints: the effects of illumination conditions and surface interactions

Molecule Functional HOMO (eV) LUMO (eV) ΔEH-L
Oleic acid B3LYP − 6.37 0.34 6.71
  PBE − 5.45 − 0.64 4.81