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Table S1. Mulliken and Natural Bond Orbital (NBO) population analysis (net atomic charges, q and bond
orbital population, bop) of CXNO (X = Cl, Br) species in their 1A′′′′ ground states (3A″″″″ ground state for
halo-carbonylnitrenes), computed at the B3LYP/ 6-31G(d,p) level of theory.
q bop