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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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       1.694              
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   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   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       1.455             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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                          
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
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                          
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

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.