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. 2016 Sep 7;138(38):12519–12526. doi: 10.1021/jacs.6b06806

Table 2. Comparison of Shifts in Work Function, Energies of HOMOs, and Vtrans of SP.

SP SAM HOMO (eV)a ΔΦ (eV)b Vtrans+ (V) Vtrans– (V) μ⊥ (D)
closed –5.20 1.0 ± 0.1 0.29 ± 0.04 –0.24 ± 0.05 8.60
open –5.31 1.0 ± 0.1 0.25 ± 0.03 –0.23 ± 0.04 8.85
a

Gas-phase B3LYP/TZV(2d/sp) with alkyl tails removed.

b

Measured by UPS.