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Calculated Electron Affininty for MgF (Magnesium monofluoride)

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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 1.463

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   0.030 0.006 0.261 0.142 0.142 0.463 0.295   0.193   0.239             0.316 0.435
density functional LSDA -7.688     1.676 1.591     1.713                     1.759  
BLYP   0.898 0.900 1.077 1.004 1.004 1.372 1.122                        
B1B95                                     1.093  
B3LYP   1.020 1.021 1.215 1.128 1.129 1.464 1.253   1.214   1.233   1.305         1.305  
B3PW91   0.944 0.944 1.139 1.051 1.051 1.338 1.175   1.114                    
mPW1PW91   0.957     1.056 1.056 1.344 1.181           1.182         1.182  
M06-2X     0.921   1.081                              
PBEPBE                                     1.245  
PBE1PBE         1.043                              
HSEh1PBE   0.939     1.041   1.342             1.202            
TPSSh         1.057   1.349     1.113       1.213            
wB97X-D     0.880   1.062   1.362   1.191     1.136 1.362 1.224     1.334      
B97D3   1.148     1.326   1.698   1.455   1.669 1.394   1.533     1.677      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   0.313 0.470 0.581 0.659 0.659 1.038 0.797   0.824   0.564     1.033 1.059   1.120 0.924  
MP2=FULL   0.320     0.672 0.672 1.049 0.815             1.059          
MP3=FULL         0.845   1.193                          
MP4         0.892                 1.139            
B2PLYP         0.945                 1.150            
Configuration interaction CID         0.688     0.807                        
CISD         0.684                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.495     0.916 0.916 1.279 1.056 1.056       0.982           1.158  
QCISD(T)         0.933                              
Coupled Cluster CCD         0.917     1.058                        
CCSD         0.921                              
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 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                 0.324
density functional B3LYP                 1.329
PBEPBE                 1.276
Moller Plesset perturbation MP2                 0.933
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.