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Fig. 4
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Schematic reaction pathways relevant to the 
reaction. In red, we report the triplet state, which is largely unlikely. The relative energies (electronic + ZPE) reported are those obtained from the CCSD(T)/aug-cc-pVQZ//CCSD(T)/cc-pVDZ calculations. For 
, we report the optimized structure of the most stable isomer.
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