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

Calculated Electron Affininty for MgF (Magnesium monofluoride)

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 PM3  
PM6  
composite G3 1.491
G4 1.463
CBS-Q 1.392

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 cc-pV(T+d)Z
hartree fock HF -9.423 0.030 0.006 0.261 0.142 0.142 0.463 0.295 0.295 0.193 0.239 0.249 0.316 0.373   0.435 0.426 0.316
density functional LSDA -7.688 2.999 1.479 1.676 1.591 1.591 1.908 1.713 1.713 1.682   1.673 1.759   1.906     1.759
SVWN   1.474     1.591   1.908                      
BLYP -8.357 0.898 0.900 1.077 1.004 1.004 1.372 1.122 1.122 1.101                
B1B95 -8.224 2.165 0.776 0.973 0.930 0.881 1.188 0.997 0.997 0.946   0.973 1.093         1.093
B3LYP -8.167 1.020 1.021 1.215 1.128 1.129 1.464 1.253 1.253 1.214 1.233 1.212 1.305 1.366   1.440 1.431 1.305
B3LYPultrafine         1.128                          
B3PW91 -8.191 0.944 0.944 1.139 1.051 1.051 1.338 1.175 1.175 1.114                
mPW1PW91 -8.244 0.957 0.924 1.115 1.056 1.056 1.344 1.181 1.153 1.084     1.182         1.182
M06-2X         1.081                          
PBEPBE -8.319 0.979 0.979 1.154 1.077 1.077 1.407 1.196 1.196 1.152   1.159 1.245         1.245
PBE1PBE         1.043                          
HSEh1PBE         1.041                          
TPSSh             1.349                      
Moller Plesset perturbation MP2 -9.277 0.313 0.470 0.581 0.659 0.659 1.038 0.797 0.797 0.824 0.564 0.726 0.924 1.033 1.059 1.105 1.120 0.924
MP2=FULL   0.320     0.672 0.672 1.049 0.815 0.815         1.059        
MP3         0.835                          
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                          
Quadratic configuration interaction QCISD   0.495     0.916 0.916 1.279 1.056 1.056     0.982 1.158         1.158
QCISD(T)         0.933                          
Coupled Cluster CCD         0.917     1.058       0.985            
CCSD         0.921                          

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 0.467 0.284 0.545 0.416 0.141 -1.881
density functional B3LYP 1.287 1.131 1.380 1.264 0.989 -0.698
Moller Plesset perturbation MP2 0.793 0.798 0.922 0.952 0.468 -1.586
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.