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26/6-31G* level of theory. The transition state (TS) structure at this level of theory occurs at a C-H distance of 1.55 Å. The barrier height is computed to be the B3LYP/6-31G* difference between the TS and reactant complex energies.
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Figure 3 also shows a wider linear structure labeled D. Such structures appear to be related to phase boundaries between 3 x 1 domains.
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