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Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

✍ Scribed by de Jong, G. Theodoor; Bickelhaupt, F. Matthias


Book ID
125932171
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
313 KB
Volume
109
Category
Article
ISSN
1089-5639

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Oxidative addition of the ethane CC bond
✍ G. Theodoor De Jong; Daan P. Geerke; Axel Diefenbach; Miquel Solà; F. Matthias B 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB

## Abstract We have computed a state‐of‐the‐art benchmark potential energy surface (PES) for the archetypal oxidative addition of the ethane CC bond to the palladium atom and have used this to evaluate the performance of 24 popular density functionals, covering LDA, GGA, meta‐GGA, and hybrid densi