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. 2019 Aug 14;4(9):14040–14048. doi: 10.1021/acsomega.9b01825

Table 1. HOMO/LUMO Energies, Electronegativities (χ), Hardnesses (η), Softness (S), and Electrophilicity Index (ω) of the Monoterpene Species Obtained at the B3LYP 6-311+g(d,p) Level of Calculationsa.

  EHOMO ELUMO ΔELUMO–HOMO χ μ η S ω
limonene –6.448 –0.055 6.393 3.252 –3.252 3.196 0.313 1.654
α-pinene –6.209 0.017 6.226 3.096 –3.096 3.113 0.321 1.540
β-pinene –6.529 0.005 6.534 3.262 –3.262 3.267 0.306 1.628
camphene –6.653 –0.007 6.646 3.330 –3.330 3.323 0.301 1.669
sabinene –6.309 –0.063 6.246 3.186 –3.186 3.123 0.320 1.625
a

Values are in eV.