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. 2020 Mar 12;10(18):10569–10576. doi: 10.1039/d0ra00610f

Reorganization energies calculated at the B3LYP/6-311G** level.

Dyes λ + (kcal mol−1) λ (kcal mol−1) λ lint (kcal mol−1)
P1 2.70 5.85 8.55
P2 2.91 6.37 9.29
P3 2.84 2.62 5.47
P4 3.97 5.72 9.69
A1 3.46 16.82 20.28
A2 3.22 15.27 18.49
A3 3.15 13.56 16.71
A4 3.14 4.56 7.69
A5 3.20 2.26 5.46
A6 2.94 2.12 5.05
A7 3.45 2.58 6.03
A8 3.08 2.39 5.47