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关于对非价值离子的二次近似合集群单双方法的性能

Garrette Pauley Paran1, Cansu Utku1, Thomas-Christian Jagau1

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

Physical chemistry chemical physics : PCCP
|January 3, 2024
PubMed
概括

结合集群单双 (CC2) 方法,特别是其电子附着变体 (EA-CC2),显示出描述分子离子的前景. 旋转尺度的CC2变体改善了四极和相关联结合的离子的结合能预测.

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