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. 2024 Aug 6;9(33):35356–35363. doi: 10.1021/acsomega.4c00875

Table 1. Range of Geometrical Deviations for the S0 Geometry Obtained with CCSD and CASSCF.

  phenylalanine tyrosine tryptophan
Bond lengths (Å) 0.005–0.03 0.005–0.03 0.005–0.03
Bond angle (deg) 0.002–4 0.0005–4 0.009–4
Dihedral angle (deg) 0.012–5 0.03–5 0.003–7