Ab initio study of the O2 binding in dicopper complexes

Theoretical Chemistry Accounts

Volumn 114, Issue 4-5, 2005, Pages 309-317

  Rode, Michal F ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Cu2( 2: 2 peroxo) 2+; Cu2( oxo) 2+ dicopper oxygen complexes; Ab initio calculations; CASPT2; DFT; MRCI; Oxygen activation

Indexed keywords

EID: 26444487591     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0692-6     Document Type: Article

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