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Calculated Electron Affininty for MgS (magnesium sulfide)

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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 2.094
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 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     1.897 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 1.568   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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                            
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   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 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   2.047 2.194 2.075 2.060 1.947     1.979
density functional B3LYP 2.234 2.088 2.246 2.100 2.116 2.060     2.012
PBEPBE                 1.954
Moller Plesset perturbation MP2 1.828 1.794 1.862 1.825 1.679 1.604     1.824
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.