Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

Theoretical Chemistry Accounts

Volumn 133, Issue 3, 2014, Pages 1-14

  Kesharwani, Manoj K ^a   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Basis set convergence; Catalysis; CCSD(T) F12; Density functional theory; Explicitly correlated methods; Late transition metals

Indexed keywords

EID: 84893203923     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-014-1452-2     Document Type: Article

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