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

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) TZVP 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 1.871 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    
SVWN   2.469     2.369   2.553                    
BLYP   1.816 1.686 1.880 1.735 1.735 1.959 1.912 1.912 1.733              
B1B95 -6.082 5.070 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 1.937 2.045 2.089   2.146 2.139
B3LYPultrafine         1.980                        
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         2.048                        
PBEPBE   2.033 1.897 2.085 1.933 1.933 2.122 2.079 2.079 1.922   1.897 1.987        
PBE1PBE         2.059                        
HSEh1PBE         2.047                        
TPSSh             2.190                    
Moller Plesset perturbation MP2   1.617 1.578 1.715 1.658 1.658 1.885 1.828 1.828 1.783 1.170 1.631 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                        
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  

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   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.