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

Calculated Electron Affininty for Se2 (Selenium diatomic)

Experimental Electron Affinity is 1.94 ± 0.07 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  
PM6  
composite G2 1.936
G4 1.981
CBS-Q 2.018

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 -2.635 1.184 0.599 1.472 0.846 0.846 1.226 1.130 1.130 0.727 1.127 0.911 1.085 1.148 1.261   1.191
density functional LSDA -1.838     2.199 1.874 1.874 2.348 2.248 2.248 1.805   1.921 2.270   2.398    
SVWN   1.868         2.348                    
BLYP -2.589   0.840 1.437 1.128 1.128 1.704 1.538 1.538 1.058   1.176 1.566        
B1B95 -1.414 13.260 0.872 1.464   1.034 2.350 1.423 1.423 0.976   1.196 1.619   1.777    
B3LYP -2.187 1.459 1.140 1.785 1.413 1.413 1.904 1.780 1.780 1.331 1.801 1.464 1.790 1.860 1.952 1.927 1.920
B3PW91 -2.085 1.586 1.228 1.882 1.472 1.472 1.869 1.776 1.776 1.384   1.533 1.775        
mPW1PW91 -2.073 1.600 1.220 1.890 1.459 1.459 1.863 1.754 1.754 1.368   1.522 1.752        
M06-2X         1.641                        
PBEPBE -2.405 1.314 1.011 1.625 1.269 1.269 1.763 1.617 1.617 1.191   1.325 1.635        
PBE1PBE         1.422                        
HSEh1PBE         1.437                        
TPSSh             1.803                    
Moller Plesset perturbation MP2   0.733 0.776 1.099 1.072 1.072 1.521 1.397 1.397 1.191 1.368 1.048     1.686    
MP2=FULL   0.731 0.772 1.091 1.072 1.072 1.521 1.416 1.416 1.176   1.045          
MP3=FULL         1.117   1.546                    
MP4   0.862     1.063       1.390       1.611        
B2PLYP         1.243               1.654        
Configuration interaction CID         1.087                        
CISD         1.071                        
Quadratic configuration interaction QCISD   0.900 0.818 1.257 1.114 1.114   1.437 1.437 1.244   1.095 1.624        
Coupled Cluster CCD   0.919 0.845 1.275 1.141 1.141   1.465 1.465 1.273   1.121          
CCSD         1.120                        
CCSD(T)                       1.051 1.615   1.714    

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 1.586   1.586   1.503 1.628
density functional B3LYP 2.068   2.068   1.917 2.142
Moller Plesset perturbation MP2 1.302   1.302   1.073 1.355
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.