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The effective core potentials and basis sets of the same quality as that of BS-I were used in the geometry optimization with the DFT(B3LYP) method; core electrons of Pt, P, and Cl atoms were replaced with the ECPs, and their valence electrons were represented with (311/311/21) and (21/ 21/1) sets, respectively.26-28 Electron populations were evaluated with the same ECPs and better basis sets, (541/541/111) set for Pt, while the same basis sets were used for Cl and p.26-28.31
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1642303770
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4 and the Zr center and as a result a very small vibration frequency between them.
-
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62
-
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1642350820
-
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note
-
(b) The translation and rotation movements are not completely suppressed but not completely free in the real solvent system. Thus, the true ΔG°‡ value is intermediate between these two values, -1.7 and 11.6 kcal/mol, where the latter value was estimated under the assumption that translation and rotation movements are completely free.
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