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

Calculated Electron Affininty for Mg (Magnesium atom)

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -0.270
G2MP2 -0.329
G2 -0.300
G3 -0.281
G3B3 -0.279
G3MP2 -0.270
CBS-Q -0.324
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
hartree fock HF -15.701 -1.166 -1.129 -1.097 -1.055 -1.055 -0.537 -0.892 -0.892 -0.997 -4.203 -1.027 -0.820 -0.658   -0.410 -0.357
density functional LSDA -14.134 0.332 -0.328 -0.301 -0.285 -0.285 0.196 -0.130 -0.130 -0.266   -0.263 -0.073   0.279    
BLYP -14.784 -0.967 -0.952 -0.920 -0.903 -0.903 -0.324 -0.736 -0.736 -0.875              
B1B95 -14.760 -0.351 -0.901 -0.860 -0.839 -0.848 -0.343 -0.703 -0.703 -0.832   -0.821 -0.639   -0.217    
B3LYP -14.660 -0.815 -0.801 -0.771 -0.754 -0.753 -0.232 -0.598 -0.598 -0.726 -3.487 -0.730   -0.373   -0.124 -0.076
B3LYPultrafine         -0.753                        
B3PW91 -14.556 -0.627 -0.623 -0.603 -0.583 -0.583 -0.159 -0.447 -0.447 -0.566              
mPW1PW91 -14.594 -0.623 -0.632 -0.610 -0.576 -0.576 -0.160 -0.441 -0.454 -0.572     -0.403   -0.086    
PBEPBE -14.633 -0.681 -0.671 -0.646 -0.624 -0.624 -0.158 -0.482 -0.482 -0.607   -0.601 -0.426   -0.058 -0.060  
Moller Plesset perturbation MP2FC -15.906 -1.256 -1.071 -1.183 -1.000 -1.000 -0.486 -0.833 -0.833 -0.858 -4.198   -0.708     -0.296  
MP2FU   -1.257     -1.005 -1.005 -0.489 -0.842 -0.842           -0.313    
MP3         -0.974                        
MP4   -1.326     -0.958               -0.645     -0.248  
Configuration interaction CID         -0.979     -0.815                  
CISD   -1.332     -0.967                        
Quadratic configuration interaction QCISD   -1.332   -1.257 -0.966 -0.966 -0.473 -0.803       -0.953 -0.667        
QCISD(T)         -0.951                        
Coupled Cluster CCD   -1.333 -1.045 -1.259 -0.979 -0.979 -0.484 -0.815       -0.966          
CCSD         -0.968                        
CCSD(T)         -0.953             -0.943 -0.643   -0.261 -0.178  
CCSD(T)=FULL         -0.957             -0.943 -0.653        
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 -0.871 -0.847 -0.788 -0.763 -1.178 -1.097
density functional B3LYP -0.515 -0.507 -0.467 -0.458 -0.773 -0.771
Moller Plesset perturbation MP2FC -0.930 -0.798 -0.845 -0.714 -1.282 -1.183
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.