Benchmark study on the smallest bimolecular nucleophilic substitution reaction: h−+ch4  ch4+h−

HIGHLIGHTS

• who: Marcel Swart and F. Matthias Bickelhaupt from the , Barcelona, Spain VU University, Boelelaan, HV Amsterdam, The Netherlands have published the research work: Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: Hu2212+CH4 uf0ae CH4+Hu2212, in the Journal: Molecules 2013, 18, 7726-7738 of 20/05/2013
• what: The authors report here a benchmark study on the bimolecular nucleophilic (SN2) between hydride and methane for which the authors have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS).
• how: Even better results are obtained with . . .
  

   

  

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