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

Calculated Electron Affininty for Mg2 (Magnesium diatomic)

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 PM6  
composite CBS-Q 4.019
Electron Affinities in eV
Methods with standard basis sets
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 3.786 3.674 3.895 3.905 3.905 4.061 -0.428   3.906 -2.650              
density functional LSDA 2.062 0.630 0.556 0.573 0.573 0.622 0.638 0.638 0.593   0.585 0.660   0.634     0.660
SVWN 0.596     0.573   0.729                      
BLYP -0.234 -0.249 -0.248 -0.235 -0.235 0.035 -0.181 -0.181 -0.208                
B1B95 1.008 -0.164 -0.188 -0.163 -0.181 0.030 -0.146 -0.146 -0.167   -0.161 -0.083   0.067     -0.083
B3LYP -0.090 -0.086 -0.105 -0.087 -0.087 0.140 -0.037 -0.037 -0.061 -1.959 -0.072   0.061   0.159 0.176  
B3LYPultrafine       -0.087                          
B3PW91 0.121 0.095 0.083 0.098 0.098 0.263 0.138 0.138 0.107                
mPW1PW91 0.141 0.091 0.079 0.121 0.121 0.286 0.163 0.139 0.105     0.170         0.170
M06-2X       -0.216                          
PBEPBE 0.061 0.022 0.037 0.046 0.046 0.254 0.091 0.091 0.058   0.065 0.128         0.128
HSEh1PBE       0.145                          
Moller Plesset perturbation MP2FC 3.684 -0.366 3.802 3.793 3.793 -0.128 -0.296 -0.296 3.743 -2.749 -0.365 -0.166 -0.073 -0.068 -0.001 0.030 -0.166
MP2FU 3.683     -0.376 -0.376 3.993 -0.311 -0.311         -0.106        
MP3       -0.326                          
MP4       3.721               -0.053          
B2PLYP       -0.221   -0.003                      
Configuration interaction CID             -0.272                    
Quadratic configuration interaction QCISD 3.796     3.947   -0.078 -0.218       -0.297 -0.069         -0.069
Coupled Cluster CCD       3.947     -0.271       -0.347            
CCSD       3.954                          
CCSD(T)                     -0.255 -0.017   0.058 0.131   -0.017
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           -2.734
Moller Plesset perturbation MP2FC     -0.498 -0.225 -0.734  
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.