Revised M06 density functional for main-group and transition-metal chemistry.

Wang, Ying; Verma, Pragya; Jin, Xinsheng; Truhlar, Donald G; He, Xiao

Wang, Ying; Verma, Pragya; Jin, Xinsheng; Truhlar, Donald G; He, Xiao.

Afiliación

Wang Y; School of Chemistry and Molecular Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, East China Normal University, 200062 Shanghai, China.
Verma P; State Key Laboratory of Precision Spectroscopy, East China Normal University, 200062 Shanghai, China.
Jin X; Chemical Theory Center, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431.
Truhlar DG; Nanoporous Materials Genome Center, University of Minnesota, Minneapolis, MN 55455-0431.
He X; Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431.

Proc Natl Acad Sci U S A ; 115(41): 10257-10262, 2018 10 09.

Article en En | MEDLINE | ID: mdl-30237285

Palabras clave

bond energies; chemical reaction barriers; density functional theory; electronic structure; thermochemistry

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2018 Tipo del documento: Article País de afiliación: China

Texto completo

Imprimir

XML

PubMed Links

Buscar en Google

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2018 Tipo del documento: Article País de afiliación: China