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. 2022 May 10;144(24):10752–10767. doi: 10.1021/jacs.2c01375

Figure 2.

Figure 2

UB3LYP/BS1-optimized geometries of the isolated reactants 61Cl/61Br as obtained in Gaussian with bond lengths given in Å. Relevant molecular valence orbitals are shown on the right.