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Updated: Jul 5, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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关于计算的部分电荷对基数和 (交换) 相关性处理的敏感性

Nisha Mehta1, Jan M L Martin1

  • 1Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Reḥovot, Israel.

Journal of computational chemistry
|January 12, 2024
PubMed
概括

计算部分电荷对基本集和方法敏感. 半经验方法接近黄金标准的准确性,全球混合物是Hartree-Fock交换的最佳选择. 根据收费的定义,基准集的收率有所不同.

关键词:
基础设置 收 收结合的集群是结合的集群.密度函数理论密度函数理论这是双杂交的双杂交.电子相关性 电子相关性部分收费是部分收费.

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