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

Calculated Electron Affininty for Se (Selenium atom)

Experimental Electron Affinity is 2.02067 ± 0.00002 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G1 2.063
G2MP2 1.957
G2 2.031
G3B3 1.985
G3MP2 1.960
G4 1.982
CBS-Q 2.087

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 -4.399 0.068 0.118 0.466 0.421 0.421 0.998 0.791 0.791 0.421 0.798 0.424 0.808 0.914 1.010 0.983 0.983
ROHF   0.070 0.135 0.470 0.438 0.438 1.015 0.813 0.813     0.440 0.831   1.026 1.003  
density functional LSDA   7.954 1.820 2.124 2.128 2.097 2.879 2.619 2.621 2.141   2.134 2.642   2.850    
BLYP -3.465 0.844 0.899 1.251 1.205 1.205 2.101 1.719 1.719 1.230   1.292          
B1B95         1.225   1.883                    
B3LYP -3.209 1.068 1.145 1.471 1.446 1.446 2.193 1.916 1.916 1.440 1.965 1.453 1.971 2.094 2.205 2.201 2.198
B3LYPultrafine                               2.201  
B3PW91 -3.121 1.142 1.204 1.527 1.487 1.487 2.117 1.895 1.895 1.479   1.500 1.938        
mPW1PW91 -3.149 1.112 1.170 1.492 1.450 1.450 2.080 1.847 1.847 1.442   1.463 1.888        
PBEPBE -3.275 1.020 1.080 1.405 1.369 1.369 2.130 1.826 1.826 1.358   1.383 1.884   2.139 2.131  
PBE1PBE         1.417                        
TPSSh         1.441   2.078           1.888        
Moller Plesset perturbation MP2 -4.399 0.257 0.648 0.686 0.963 0.963 1.617 1.372 1.372 1.172 1.381 0.921 1.632   1.783    
MP2=FULL -4.400 0.257 0.649 0.683 0.984 0.984 1.637 1.400 1.400 1.198   0.924 1.630   1.785    
MP3             0.949                    
MP3=FULL         0.954   1.606                    
MP4   0.285     0.929       1.352       1.654     1.964  
B2PLYP                         1.798        
Configuration interaction CID         0.887                        
CISD         0.884                        
Quadratic configuration interaction QCISD   0.287 0.594 0.722 0.924 0.924   1.336 1.336 1.180   0.867 1.610        
QCISD(T)         0.925             0.904 1.801        
Coupled Cluster CCD   0.288 0.596 0.723 0.927 0.927   1.338 1.338 1.181   0.868          
CCSD         0.924                        
CCSD(T)         0.925             0.869 1.648   1.785 1.956  

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 0.746   0.746   0.383 0.886
density functional B3LYP 1.890   1.890   1.483 2.115
Moller Plesset perturbation MP2 1.015   1.015   0.542 1.183
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.