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在百原子尺度上对纳米级非共价复合体的法定合集束结合基准

Ka Un Lao1

  • 1Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, USA.

The Journal of chemical physics
|December 16, 2024
PubMed
概括

这项研究介绍了纳米级非共价结合的大规模数据集,比较方法,如与单,双和扰乱三重 [CCSD (T) ] 激发的合集群. 结果显示,固定节点扩散蒙特卡洛低估了π-π复合体中的结合能.

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