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Calculated Electron Affininty for MgO (magnesium oxide)

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Experimental Electron Affinity is 1.62 ± 0.025 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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 1.155

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     1.535           2.409       1.681 2.630
density functional LSDA                         2.173  
BLYP     1.451                      
B1B95                         1.768  
B3LYP                 1.482       1.808  
B3LYPultrafine                       1.951    
mPW1PW91                         1.849  
M06-2X   1.563 1.724                      
PBEPBE                         1.720  
PBE1PBE     1.736                      
HSEh1PBE 1.633   1.730 1.994             1.826      
TPSSh     1.702 1.945     1.735       1.785      
wB97X-D   1.576 1.740 2.008   1.807     1.500 2.008 1.835 1.969    
B97D3 1.479   1.595 1.838   1.677   1.782 1.208   1.693 1.798    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     1.183   1.235       0.106       1.320  
MP2=FULL                         1.299  
MP3=FULL     1.196 1.602                    
MP4                     1.315      
B2PLYP     0.970               1.137      
Coupled Cluster CCD                         1.426  
CCSD(T)                         1.385  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z 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                 2.498
density functional B3LYP                 1.838
PBEPBE                 1.735
Moller Plesset perturbation MP2                 0.109
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.