MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

Lingwood, Mark; Hammond, Jeff R; Hrovat, David A; Mayer, James M; Borden, Weston Thatcher

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MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

Lingwood, Mark; Hammond, Jeff R; Hrovat, David A; Mayer, James M; Borden, Weston Thatcher.

Affiliation

Lingwood M; Department of Chemistry, University of Washington, Box 351700, Seattle, WA 98195-1700.

J Chem Theory Comput ; 2(3): 740-745, 2006.

Article in En | MEDLINE | ID: mdl-18725967

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Theory Comput Year: 2006 Document type: Article Country of publication: United States