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note
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3. Such theoretical calculations involving IRC calculations are very time-consuming. We are planning to do it in the near future.
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note
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The IRC calculation of the present reaction system was very time-consuming, and therefore, we could not reach the final product because of the limit of CPU time. However, we reached the geometry which gave a similar total energy as the product, as shown in Figure 6. The Pt-Si and Pt-C distances are also almost the same as those of the product, and the dihedral angle δ is 26°. These calculations are enough for our investigation since they clearly indicate that the dihedral angle decreases at the late stage of the reaction and the geometry becomes almost the same as that of the product.
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note
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1 state was converged, probably because the P-Pt-P angle is rather large at the TS.
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