On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin-Spin Coupling Constants.

Giovanetti, Marinella de; Bitencourt, Luis Felipe Ferraz; Cormanich, Rodrigo; Sauer, Stephan P A

On the Unexpected Accuracy of the M06L Functional in the Calculation of ¹J_FC Spin-Spin Coupling Constants.

Giovanetti, Marinella de; Bitencourt, Luis Felipe Ferraz; Cormanich, Rodrigo; Sauer, Stephan P A.

Affiliation

Giovanetti M; Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
Bitencourt LFF; Chemistry Institute, State University of Campinas, P.O. Box 6154, 13083-970 Campinas, SP, Brazil.
Cormanich R; Chemistry Institute, State University of Campinas, P.O. Box 6154, 13083-970 Campinas, SP, Brazil.
Sauer SPA; Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.

J Chem Theory Comput ; 17(12): 7712-7723, 2021 Dec 14.

Article de En | MEDLINE | ID: mdl-34751577

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Type d'étude: Prognostic_studies Langue: En Journal: J Chem Theory Comput Année: 2021 Type de document: Article Pays d'affiliation: Danemark

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