A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Chemical Physics

Volumn 400, Issue , 2012, Pages 8-12

  Nachimuthu, Santhanamoorthi ^a   Gao, Jiali ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

Barrier height; Coupled cluster theory; Density functional theory; Electronic structure; Energy of reaction; Molecular orbital theory; PMO method; Proton transfer

Indexed keywords

EID: 84861233776     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2012.01.014     Document Type: Article

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