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Global static picture of the O–O homolysis mechanism of CHDEPO based on MEP calculations (from this work and ref (21e)). Final energies relative to the GS minimum (in eV) were calculated at MS-CASPT2//SA4-CASSCF(14,12)/ANO-RCC level of theory. Bond distances in angstroms. The state labeling was inferred from the final products of the MEP. The label 4CI stands for a degeneracy of four singlet states.
