Evaluation of density functionals for elementary steps of selective oxidation reactions

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• 作者：Shrabani Dinda^a ; Cheng-chau Chiu^b ; ¹ ; Alexander Genest^a ; Notker Rö ; sch^a ; ^b ; ^{roesch@mytum.de}
• 关键词：Redox reaction ; Metal oxo complex ; Density functional ; Benchmark ; CCSD(T) reference
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：1101
• 期：Complete
• 页码：36-45
• 全文大小：656 K
• 卷排序：1101

文摘

8 redox reactions on metal oxo complexes modeled by 12 density functionals. Reference energetics acquired by CCSD(T) calculations. TPSSh, M06 and B3LYP yield overall max. average absolute deviations < 21 kJ/mol. Functionals with high fraction of exact exchange not reliable for the test set.