Accurate reaction barrier heights of pericyclic reactions Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

Accurate reaction barrier heights of pericyclic reactions : Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

© 2015 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 36(2015), 9 vom: 05. Apr., Seite 622-32
1. Verfasser: Karton, Amir (VerfasserIn)
Weitere Verfasser: Goerigk, Lars
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article CBS-QB3 W1-F12 theory density functional theory benchmarking pericyclic reactions reaction barrier heights
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