Skip to main content
Heritage Science

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

Back to article page