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. 2021 Oct 28;125(44):9645–9657. doi: 10.1021/acs.jpca.1c07574

Figure 6.

Figure 6

Structures and point groups of minima and saddle points of the X + CH3Y (X = F, Cl, Br; Y = Cl, Br, I) reactions optimized at the CCSD(T)-F12b/aug-cc-pVTZ(-PP) level of theory. Bond lengths and angles are given in angstroms and degrees, respectively. In the case of Cs structures, hydrogen atoms lying in the mirror plane are denoted by H′.