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Calculated Electron Affininty for Cu (Copper atom)

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Experimental Electron Affinity is 1.23579 ± 0.00004 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         -2.786             -0.017       0.192
density functional LSDA -115.700 -4.893 -4.896 -0.140 -0.165 -0.165 1.933 1.078 1.078 -0.189            
BLYP         -0.567                      
B3LYP                       0.897        
M06-2X     -3.814                          
PBE1PBE         -1.150                      
TPSSh         -1.231   1.057     -312.647       0.811    
wB97X-D     -151.858   0.099   1.230   0.443     0.914 1.230 1.095 1.248  
B97D3   -275.717     -74.705   1.502   0.875   1.437 1.078   1.274 1.477  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         -0.909     0.897       2.446        
MP3             -1.480                  
MP3=FULL         -1.588   0.742                  
B2PLYP                           0.885    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
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           0.025     -0.032
density functional B3LYP                 1.087
PBEPBE                 1.139
Moller Plesset perturbation MP2                 3.283
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.