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Release 22May 2022
NIST Standard Reference Database 101
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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
composite G2 1.936
G3B3 1.963
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) 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 -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 1.199 1.191 1.199
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      
BLYP -2.589   0.839 1.437 1.128 1.128 1.704 1.535 1.535 1.058     1.176 1.564          
B1B95 -2.124   1.060 1.746 1.317 1.317 1.734 1.617 1.617 1.239     1.376 1.617   1.777 1.738    
B3LYP -2.187 1.459 1.140 1.785 1.412 1.412 1.904 1.777 1.777 1.331   1.800 1.464 1.789 1.859 1.952 1.925 1.918  
B3LYPultrafine         1.412                       1.926    
B3PW91 -2.085 1.585 1.228 1.882 1.472 1.472 1.869 1.774 1.774 1.384     1.534 1.774          
mPW1PW91 -2.072 1.600 1.220 1.890 1.458 1.458 1.862 1.751 1.751 1.368     1.522 1.750          
M06-2X     1.353   1.646           2.043                
PBEPBE -2.405 1.314 1.011 1.625 1.269 1.269 1.763 1.614 1.614 1.192     1.325 1.633          
PBE1PBE         1.422                            
HSEh1PBE   1.549     1.411   1.828             1.727          
TPSSh         1.400   1.802     1.313       1.704          
wB97X-D     1.243   1.463   1.872   1.765     1.785 -116.470 1.763     1.870    
B97D3   1.206     1.218   1.719   1.594   1.748 1.620   1.610     1.741   1.744
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   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                 1.653          
B2PLYP=FULLultrafine         1.243               1.265 1.648     1.814    
Configuration interaction CID   0.963 0.801 1.310 1.087     1.395                      
CISD   0.951 0.786 1.298 1.071     1.378                      
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   0.900 0.818 1.257 1.114 1.114 1.553 1.437 1.437 1.244     1.095 1.624          
QCISD(T)         1.072               1.047 1.611   1.712      
Coupled Cluster CCD   0.919 0.845 1.275 1.141 1.141 1.572 1.465 1.465 1.273     1.121 1.656   1.731      
CCSD         1.120                            
CCSD(T)                         1.051 1.615   1.714      
CCSD(T)=FULL         1.067                            
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 1.586   1.586   1.503 1.628     1.066
density functional B3LYP 2.068   2.068   1.917 2.142     1.769
PBEPBE                 1.614
Moller Plesset perturbation MP2 1.302   1.302   1.073 1.355     1.576
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.