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Calculated Electron Affininty for P2 (Phosphorus diatomic)

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Experimental Electron Affinity is 0.589 ± 0.025 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
composite G2 0.475
G3 0.578
G3B3 0.569
G4 0.552
CBS-Q 0.607

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -6.508 0.381 -0.167 0.531 0.027 0.027 0.297 0.268 0.268 -0.033   0.064 -0.204 0.016 0.148 0.286 0.267 0.251 0.267
density functional LSDA -5.626 6.050 0.652 1.103 0.841 0.841 1.192 1.168 1.168 0.804     0.633 0.918   1.189 1.177    
BLYP -6.259 0.283 -0.037 0.431 0.177 0.177 0.604 0.545 0.545 0.145     -0.049 0.253          
B1B95 -5.848   0.136 0.597 0.307 0.281 0.580 0.526 0.526 0.235     0.088 0.314   0.594 0.571    
B3LYP -5.947 0.589 0.219 0.728 0.418 0.418 0.780 0.739 0.739 0.372   0.530 0.197 0.464 0.604 0.766 0.749 0.737  
B3LYPultrafine         0.418                       0.749    
B3PW91 -5.831 0.750 0.378 0.838 0.529 0.529 0.803 0.777 0.777 0.478     0.340 0.554          
mPW1PW91 -5.826 0.793 0.381 0.853 0.559 0.559 0.833 0.796 0.770 0.477     0.369 0.575          
M06-2X     0.174   0.356                            
PBEPBE -6.082 0.541 0.218 0.649 0.396 0.396 0.743 0.695 0.695 0.357     0.193 0.443          
PBE1PBE         0.511                            
HSEh1PBE   0.719     0.499                 0.520          
TPSSh         0.492   0.763     0.445       0.516          
wB97X-D     0.309   0.484   0.769   0.735     0.555 0.769 0.489     0.721    
B97D3   0.495     0.325   0.674   0.633   0.632 0.445   0.389     0.663    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -7.898 -0.473 -0.575 -0.316 -0.357 -0.357 0.005 -0.056 -0.056 -0.009   -0.185 -0.397 0.073 0.293 0.331 0.434 0.456  
MP2=FULL -7.917 -0.475 -0.586 -0.319 -0.367 -0.367 -0.005 -0.062 -0.062 -0.032     -0.403 0.054 0.277     0.439  
MP3         -0.212                            
MP3=FULL         -0.221   0.122                        
MP4   -0.286     -0.331       -0.036         0.151          
B2PLYP         0.085                 0.266          
Configuration interaction CID   -0.053 -0.403 0.115 -0.190     0.083                      
CISD   -0.056 -0.406 0.115 -0.192     0.082                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.172 -0.477 0.003 -0.254 -0.254 0.103 0.039 0.039 0.132     -0.300 0.216          
QCISD(T)         -0.306               -0.357 0.189   0.406 0.555    
Coupled Cluster CCD   -0.161 -0.468 0.009 -0.245 -0.245 0.100 0.043 0.043 0.119     -0.297 0.201   0.402 0.530    
CCSD         -0.250                            
CCSD(T)                         -0.354 0.191   0.408 0.557    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 0.655 0.143 0.695 0.153 0.355 0.316     0.033
density functional B3LYP 0.905 0.579 0.920 0.586 0.607 0.550     0.480
PBEPBE                 0.457
Moller Plesset perturbation MP2 -0.202 -0.057 -0.131 0.001 -0.541 -0.548     0.104
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.