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Calculated Electron Affininty for MgS (magnesium sulfide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 2.075
CBS-Q 2.055

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -11.554 1.974 1.878 2.059 1.946 1.946 2.131 2.097 2.097 1.948   1.476 1.979 1.871 1.986 2.037   2.094 2.086
density functional LSDA -5.631 6.014 2.325 2.527 2.369 2.369 2.553 2.533 2.533 2.357       2.332 2.434   2.572    
BLYP   1.816 1.686 1.880 1.735 1.735 1.959 1.912 1.912 1.733                  
B1B95 -6.082   1.811 2.015 1.880 1.856 2.032 1.994 1.994 1.838       1.815 1.920   2.067    
B3LYP -5.994 2.065 1.931 2.130 1.980 1.980 2.178 2.145 2.145 1.975   1.707 2.012 1.937 2.045 2.089   2.146 2.139
B3LYPultrafine         1.980                         2.146  
B3PW91   2.174 2.037 2.226 2.075 2.075 2.234 2.207 2.207 2.061                  
mPW1PW91 -10.481 2.209 2.042 2.236 2.109 2.109 2.271 2.239 2.213 2.068         2.120        
M06-2X     1.944   2.048                            
PBEPBE   2.033 1.897 2.085 1.933 1.933 2.122 2.079 2.079 1.922     1.954 1.897 1.987        
PBE1PBE         2.059                            
HSEh1PBE   2.145     2.047   2.215               2.087        
TPSSh         2.039   2.190     2.015         2.070        
wB97X-D     2.000   2.063   2.231   2.191     1.717   2.231 2.095     2.187  
B97D3   1.937     1.881   2.045   2.009   1.998       1.930     2.011  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1.617 1.578 1.715 1.658 1.658 1.885 1.828 1.828 1.783   1.170 1.824 1.631 1.838 1.934 2.021 2.003  
MP2=FULL   1.614     1.650 1.650 1.876 1.819 1.819             1.909      
MP3         1.731                            
MP3=FULL         1.725   1.940                        
MP4         1.600                   1.800        
B2PLYP         1.784                   1.888        
Configuration interaction CID         1.766     1.930                      
CISD         1.751                            
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.595     1.696 1.696 1.910 1.862 1.862         1.663 1.886        
QCISD(T)         1.658                            
Coupled Cluster CCD         1.731     1.899           1.694          
CCSD         1.723                            
CCSD(T)                           1.634 1.857   2.022 2.021  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           2.047 2.194 2.075 2.060 1.947
density functional B3LYP         2.234 2.088 2.246 2.100 2.116 2.060
Moller Plesset perturbation MP2         1.828 1.794 1.862 1.825 1.679 1.604
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.