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B3LYP/MM calculated geometric features and spin-state energies of the SeCys mutant of CYP101: (a) Detailed structure of a representative snapshot (60 ps) in the doublet 2A state. (b) Relative QM/MM energies (kcal/mol) and key geometric parameters for different snapshots calculated with the largest basis set (BL//B1 in the SI). The geometric parameters correspond to snapshot 60 ps, snapshot 120 ps and snshot 200 ps (arranged vertically) in the 2A(4A)[6A] spin states
