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Calculated Electron Affininty for PO (Phosphorus monoxide)

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Experimental Electron Affinity is 1.092 ± 0.01 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 1.011
G3 1.089
G3B3 0.762
G4 1.011
CBS-Q 1.066

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 -5.737 -0.259 -0.192 0.311 0.266 0.266 0.823 0.480 0.480 0.217   0.605 0.203 0.433 0.593 0.900 0.780 0.754 0.782
density functional LSDA -5.194 3.666 0.557 1.463 1.004 1.004 1.759 1.359 1.359 0.989     0.891 1.292   1.812 1.754    
BLYP -5.818 0.148 -0.144 0.757 0.310 0.310 1.131 0.685 0.685 0.291     0.183 0.591          
B1B95 -5.403   0.110 1.046 0.493 0.493 1.141 0.771 0.771 0.464     0.407 0.699   1.200 1.120    
B3LYP -5.440 0.504 0.161 1.100 0.580 0.580 1.301 0.905 0.905 0.552   0.998 0.473 0.826 1.023 1.355 1.280 1.262  
B3LYPultrafine         0.580                            
B3PW91 -5.319 0.653 0.302 1.207 0.685 0.685 1.323 0.961 0.961 0.656     0.602 0.910          
mPW1PW91 -5.299 0.675 0.310 1.229 0.690 0.690 1.323 0.958 0.958 0.659     0.609 0.906          
M06-2X     0.191   0.564           1.107                
PBEPBE -5.641 0.392 0.090 0.970 0.517 0.517 1.269 0.843 0.843 0.502     0.410 0.772          
PBE1PBE         0.664                            
HSEh1PBE   0.627     0.656                 0.875          
TPSSh         0.626   1.264     0.592       0.844          
wB97X-D     0.232   0.613   1.238   0.874     0.976 1.238 0.823     1.208    
B97D3   0.444     0.507   1.178   0.804   1.110 0.897   0.752     1.174   1.213
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 -7.268 0.933 -0.618 1.827 0.239 0.239 0.912 0.427 0.427 0.267   0.661 0.328 0.518 0.795 1.000 1.044 1.051  
MP2=FULL -7.280 0.935 -0.623 0.208 0.228 0.228 0.902 0.422 0.422 0.246     0.318 0.502 0.783     1.036  
MP3         0.267                            
MP3=FULL         0.258                            
MP4   -0.744     0.278       0.504         0.563          
B2PLYP         0.294                 0.633          
B2PLYP=FULLultrafine         0.292               0.210 0.630          
Configuration interaction CID   -0.069 -0.399 0.625 0.231     0.404                      
CISD   -0.147 -0.451 0.560 0.226     0.398                      
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   -0.431 -0.571 0.399 0.034 0.034 0.788 0.277 0.277 0.333     0.004 0.588          
QCISD(T)         -0.020               -0.056 0.554   1.052 1.093    
Coupled Cluster CCD   -0.142 -0.459 0.557 0.241 0.241 0.876 0.420 0.420 0.370     0.137 0.620   1.275 1.099    
CCSD         0.066                            
CCSD(T)                           0.563     1.097    
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 0.632 0.576 0.655 0.606 0.394 0.413     0.507
density functional B3LYP 1.429 0.919 1.421 0.942 1.103 1.052     0.916
PBEPBE                 0.867
Moller Plesset perturbation MP2 2.112 0.747 2.105 0.778 0.187 1.661     0.622
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.