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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 P2 (Phosphorus diatomic)

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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA -5.626 0.652 0.652 1.103 0.841 0.841 1.192 1.168 1.168 0.804   0.633 0.918   1.189 1.177  
SVWN   0.976         1.192       0.977            
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 5.152 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     0.356   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   0.788           0.520        
TPSSh         0.492   0.763     0.445     0.516        
wB97X-D     0.309   0.484       0.735       0.489     0.721  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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  
CCSD(T)=FULL         -0.312                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 0.655 0.143 0.695 0.153 0.355 0.316
density functional B3LYP 0.905 0.579 0.920 0.586 0.607 0.550
Moller Plesset perturbation MP2 -0.202 -0.057 -0.131 0.001 -0.541 -0.548
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.