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This approximation should not cause significant error, as all BBRA TS are located on a plateau of the potential energy surface. See ref. 38(b) for a more detailed discussion;
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Convergence criteria were not relaxed with the exception of propene BBRA in 5-Ti (TOLG 0.0002 instead of 0.0001). This approximation should not cause significant error, as all BBRA TS are located on a plateau of the potential energy surface. See ref. 38(b) for a more detailed discussion;
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Convergence criteria were not relaxed with the exception of propene BBRA in 5-Ti (TOLG 0.0002 instead of 0.0001).
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98
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As it belongs to a different class of catalysts, it is unclear whether results for this species are representative, entropy differences for BBRA/BBRA competition are lower than for insertion/insertion competition.
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We did not include the post-metallocene 5-Ti here. As it belongs to a different class of catalysts, it is unclear whether results for this species are representative. However, entropy differences for BBRA/BBRA competition are lower than for insertion/insertion competition.
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