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Updated: Jun 24, 2025

Spatial Separation of Molecular Conformers and Clusters
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复杂的开系统的结合集群处理:单分子磁铁的情况

Maristella Alessio1,2, Garrette Pauley Paran1, Cansu Utku1

  • 1Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. maristella.alessio@kuleuven.be.

Physical chemistry chemical physics : PCCP
|June 5, 2024
PubMed
概括

我们对过渡金属复合体评估了两种具有成本效益的合集群方法. CC2准确地预测激发状态,而 EOM-CCSD-in-DFT 在旋转轨道合和磁性特性方面表现出色.

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