Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes
出版年份 2018 全文链接
标题
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 4, Pages 041103
出版商
AIP Publishing
发表日期
2018-01-30
DOI
10.1063/1.5019641
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
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- Density functional theory for transition metals and transition metal chemistry
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- Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory
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- Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
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