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2+ by Bühl et al. (ref 8) were also made in a water box, but the coordinates are not given in their article, and therefore the water orientation is not clear.
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Transition state in ref 5 Figure S3b is close to Figure 1 TSA12 in this article and perhaps corresponds to the transition state between A1 and A2 rather than between A1 and A3. We were not able to identify the transition state between A1 and A3. Similarly, we were also not able to identify the transition state between B1 and B3.
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Transition state in ref 5 Figure S3b is close to Figure 1 TSA12 in this article and perhaps corresponds to the transition state between A1 and A2 rather than between A1 and A3. We were not able to identify the transition state between A1 and A3. Similarly, we were also not able to identify the transition state between B1 and B3.
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