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Calculated Electron Affininty for C6H5 (phenyl)

Experimental Electron Affinity is 1.097 ± 0.004 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
semi-empirical PM3  
PM6  
composite CBS-Q 1.207

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -4.201 -1.371 -1.371 -1.392 -1.227 -1.230 -0.590 -0.874 -0.880 -1.190     -0.665 -0.925 -0.752    
density functional LSDA -2.337 0.790 0.790 0.823 0.946 0.953 1.680 1.367 1.363 1.019       1.245 1.481 1.723  
BLYP -2.768 0.052 0.052 0.087 0.184 0.189 0.996 0.607 0.603 0.259       0.493 0.735    
B1B95 -2.816 0.079 0.079 0.056 0.263 -0.007 0.832 0.532 0.527 0.256       0.471   0.939  
B3LYP -2.707 0.192 0.192 0.218 0.323 0.326 1.058 0.717 0.712 0.386   0.928 0.926 0.618 0.835 1.095 1.056
B3LYPultrafine         0.323                   0.835   1.056
B3PW91 -2.748 0.243 0.243 0.229 0.339 0.343 0.967 0.694 0.690 0.386       0.609 0.781    
mPW1PW91 -2.824   0.196 0.177 0.339 0.341 0.970 0.690 0.636 0.330       0.609 0.774 0.960  
M06-2X     0.262   0.412                        
PBEPBE   0.207 0.207 0.202 0.305 0.309 1.033 0.687 0.683 0.360     0.882 0.591 0.797 1.068  
PBEPBEultrafine         0.305                        
PBE1PBE         0.269                        
HSEh1PBE   0.153     0.257                   0.710    
TPSSh                   0.294              
wB97X-D     0.204   0.333   0.998   0.697     0.876   0.998 0.790   0.981
B97D3   0.191     0.274   0.996   0.653   0.998       0.760   0.993
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -4.039 0.667 0.667 0.871 1.081 1.133 1.922 1.583 1.648 1.441     2.040 1.599 1.939    
MP2=FULL   0.669 0.669 0.873 1.063 1.114 1.903 1.571 1.635         1.588      
MP3         0.645                        
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.321       0.118                      
Coupled Cluster CCD         0.607                        
CCSD(T)         0.078                        
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -0.997 -0.817 -0.925 -0.726 -0.994 -0.992
density functional B3LYP         0.607 0.692 0.747 0.832 0.596 0.596
Moller Plesset perturbation MP2         1.437 1.626     1.443 1.456
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.