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Updated: Jun 19, 2025

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评估DFT方法对[Cp*Rh]催化演化过程的适用性

Aleksandr A Chamkin1, Elena S Chamkina1

  • 1A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russia.

Journal of computational chemistry
|July 25, 2024
PubMed
概括

这项研究将密度函数理论 (DFT) 方法用于[Cp*Rh]复合体的进化催化. PBE0-DH-D3BJ和TPSS0-D3BJ提供了高精度,而r2SCAN-3c提供了一个更快,更不准确的选择.

关键词:
在 DFT 方面,它是最重要的.DLPNO-CCSD ((T) 的意思) 是指一个催化剂是一种催化剂.的进化 的进化 的进化复合物中的复合物.

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