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Calculated Electron Affininty for C6N4 (Tetracyanoethylene)

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Experimental Electron Affinity is 3.17 ± 0.2 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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Electron Affinities in eV
Methods with predefined basis sets

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     2.755                   2.958
density functional BLYP     2.776                    
B3LYP             3.081         3.493  
M06-2X   2.911                      
TPSSh     3.091 3.426     3.051       3.313    
wB97X-D   2.937 3.185 3.517   3.365     3.439 3.517 3.381 3.455  
B97D3 2.764   2.974 3.363   3.173   3.352 3.304   3.228 3.343  
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     1.361   1.684                
MP3=FULL     2.164                    
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                 2.943
density functional B3LYP                 3.456
PBEPBE                 3.366
Moller Plesset perturbation MP2                 2.127
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.