C omputational C hemistry C omparison and B enchmark D ataB aseNational Institute of Standards and Technology 
 
 
 
 
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Calculated Electron Affininty for D (Deuterium atom) 
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 differences 
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 original data 
Methods with predefined basis sets 
semi-empirical 
PM3      
Methods with effective core potentials (select basis sets ) 
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP  
hartree fock 
HF   
  
  
  
  
  
  
  
-0.906  
density functional 
B3LYP   
  
  
  
  
  
  
  
0.205     
PBEPBE   
  
  
  
  
  
  
  
-0.058  
Moller Plesset perturbation 
MP2   
  
  
  
  
  
  
  
-0.296    
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the 
glossary  in section I.C. 
Predefined means the basis set used is determined by the method.