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Calculated Electron Affininty for C (Carbon atom)

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Experimental Electron Affinity is 1.262114 ± 0.000044 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 PM3  
PM6  
composite G4 0.140

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 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     -0.527           0.326       0.453
density functional BLYP     -0.277                    
B3LYP             -2.032   1.060        
M06-2X   -0.227                      
PBE1PBE     0.123                    
TPSSh     -2.109 -0.304     -2.043       -1.015    
wB97X-D   -0.147 0.061 1.306   0.600     1.052 1.267 0.820 1.308  
B97D3 -0.207   0.015 1.310   0.571   1.333 1.086   0.808 1.335  
3-21G 3-21G* 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     -2.837   -2.034       0.764        
MP2=FULL                       1.272  
MP4                       1.259  
3-21G 3-21G* 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                 0.299
density functional B3LYP                 1.053
PBEPBE                 1.194
Moller Plesset perturbation MP2                 0.985
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.