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Computed and experimental π → π* (top) and n → π* (bottom) vacuo-to-water solvatochromic shifts of acrolein. Acrolein was freely allowed to move during MD simulations. QM level: CAM-B3LYP/aug-cc-pVDZ. To get a better picture, experimental values taken from ref (101) extend along the whole results. Orbitals involved in both transitions are also included. Image adapted from ref (14). Copyright 2019 American Chemical Society.
