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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SeO (Selenium monoxide)

Experimental Electron Affinity is 1.456 ± 0.02 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  
composite G2 1.466
G3B3 1.350
G4 1.437
CBS-Q 1.493
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 -3.160 0.628 0.292 1.275 2.061 0.338 0.751 0.622 0.622 0.126   0.645 0.455 0.467 0.556 0.840 0.666 0.651 0.666
density functional LSDA -3.540 7.209 0.632 1.396 1.140 1.139 1.940     1.185     1.122 1.617   2.018      
BLYP -4.145 -0.164 -0.083 0.683 0.423 0.423 1.314 0.830 0.830 0.444     0.413 0.927          
B1B95 -3.256   0.070 0.799 0.633 0.422 2.248 0.760 0.760 0.429     0.481 0.974   1.367 1.298    
B3LYP -3.623 0.275 0.298 1.077 0.734 0.734 1.488 1.092 1.092 0.728   1.290 0.736 1.155 1.318 1.566 1.513 1.506  
B3LYPultrafine         0.735                       1.514    
B3PW91 -3.531 0.380 0.378 1.141 0.772 0.772 1.420 1.077 1.077 0.763     0.784 1.122          
mPW1PW91 -3.480 0.413 0.389 1.158 0.762 0.762 1.404 1.058 1.058 0.744     0.778 1.095          
M06-2X     0.507   0.919           1.518                
PBEPBE -4.000 0.019 0.075 0.825 0.537 0.537 1.340 0.890 0.890 0.554     0.535 0.970          
PBE1PBE         0.719                            
HSEh1PBE   0.360     0.717   1.380             1.070          
TPSSh         0.702   1.362     0.693       1.057          
wB97X-D     0.379   0.748   1.403   1.043     1.218 -57.557 1.089     1.403    
B97D3   -0.029     0.502   1.283   0.856   1.290 1.064   0.930     1.307   1.321
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 -4.523 -0.728 -0.630 -0.129 -0.179 -0.179 0.596 0.083 0.083 0.187   0.320 -0.254 0.481   0.774 0.994    
MP2=FULL -4.525 -0.733 -0.631 -0.141 -0.165 -0.165 0.612 0.113 0.113 0.207     -0.254 0.478          
MP3         0.229                            
MP3=FULL         0.230   0.893                        
MP4   -0.571     0.001       0.245         0.600          
B2PLYP         0.458                 0.920          
B2PLYP=FULLultrafine         0.460               0.425 0.917     1.327    
Configuration interaction CID   -0.199 -0.115 0.493 0.198     0.475                      
CISD   -0.191 -0.096 0.553 0.244     0.504                      
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   -0.242 -0.034 0.592 0.423 0.423 1.085 0.704 0.704 0.595     0.384 0.930          
QCISD(T)         0.312               0.247 0.855   1.231 1.323    
Coupled Cluster CCD   -0.307 -0.183 0.383 0.195 0.195 0.860 0.482 0.482 0.464     0.156 0.771   1.038 1.189    
CCSD         0.405                            
CCSD(T)                         0.260 0.866   1.240 1.327    
CCSD(T)=FULL         0.322                            
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 1.575   1.568   1.376 1.543     0.492
density functional B3LYP 1.553   1.572   1.314 1.525     1.243
PBEPBE                 1.066
Moller Plesset perturbation MP2 0.245   0.243   0.011 0.266     0.620
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.