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CASSCF(n,2)/RI-NEVPT2 calculations show how the dihedral twists across the central olefinic bond of BFs relate to the UV–vis–NIR spectra and the E/Z isomerization barriers. The energies of the {π, π*} n states for (a) 1 (n = 2) and (b) [1]•– (n = 3) are plotted.
