National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

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.
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 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) TZVP 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   -0.925 -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  
SVWN   0.790         1.680                
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 0.618 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     -34.392   0.412                    
PBEPBE   0.207 0.207 0.202 0.305 0.309 1.033 0.687 0.683 0.360   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       0.697       0.790   0.981
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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 1.816 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) TZVP 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
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   1.753 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.