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Calculated Electron Affininty for P (Phosphorus atom)

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Experimental Electron Affinity is 0.74651 ± 0.0003 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 0.687

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     -0.886           -0.715       -0.317
density functional BLYP     0.126                    
B3LYP                 0.534        
B3LYPultrafine                       0.962  
M06-2X   -0.083                      
PBE1PBE     0.209                    
TPSSh     0.248 0.747     0.297       0.418    
wB97X-D   0.096 0.309 0.835   0.814     0.515 0.835 0.475 0.885  
B97D3 -0.095   0.125 0.745   0.652   0.763 0.383   0.328 0.809  
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     -0.630   -0.083       -0.380        
MP2=FULL                       0.467  
MP3       -0.660                  
MP3=FULL     -0.637                    
MP4                       0.591  
B2PLYP                     0.254    
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                 -0.640
density functional B3LYP                 0.560
PBEPBE                 0.466
Moller Plesset perturbation MP2                 0.014
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.