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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 G2 3.989
G3 0.183
G3B3 0.164
G4 0.131
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 -0.428 3.906 -2.650 -0.485 -0.382 -0.328 -0.295 -0.280 -0.269  
density functional LSDA 0.630 0.630 0.556 0.573 0.573 0.622 0.638 0.638 0.593   0.585 0.660   0.634 0.631   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   -0.221 -0.137          
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 0.066   -0.083
B3LYP -0.090 -0.086 -0.105 -0.087 -0.087 0.140 -0.037 -0.037 -0.061 -1.960 -0.072 0.003 0.061 0.163 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   0.114 0.169          
mPW1PW91 0.141 0.091 0.079 0.121 0.121 0.286 0.163 0.139 0.105   0.113 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
PBE1PBE       0.082                          
HSEh1PBE       0.145                          
TPSSh       0.187   0.299           0.255          
Moller Plesset perturbation MP2 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
MP2=FULL 3.683 -0.370 -0.672 -0.376 -0.376 3.993 -0.311 -0.311 -0.226   -0.365 -0.179 -0.106     0.003  
MP3       -0.326                          
MP3=FULL       -0.255   -0.029                      
MP4 -0.780     3.721       -0.210       -0.053          
B2PLYP       -0.221               -0.076          
Configuration interaction CID -0.777 -0.326 -0.778 -0.344     -0.272                    
CISD -0.751 -0.291 -0.751 -0.310     -0.236                    
Quadratic configuration interaction QCISD 3.796 -0.270 -0.773 3.947 -0.293 -0.078 -0.218 -0.218 -0.117   -0.297 -0.069         -0.069
QCISD(T)       -0.247             -0.252 -0.013   0.061 0.135    
Coupled Cluster CCD -0.807 -0.321 -0.809 3.947 -0.343 -0.127 -0.271 -0.271 -0.166   -0.347 -0.123   -0.046 0.019    
CCSD       3.954                          
CCSD(T)                     -0.255 -0.017   0.058 0.131   -0.017
CCSD(T)=FULL       -0.253                          

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 -0.512 -0.442 -0.443 -0.370 -0.582 -2.734
density functional B3LYP 0.003 0.020 0.050 0.068 -0.042 -1.764
Moller Plesset perturbation MP2 -0.597 -0.324 -0.498 -0.225 -0.734 -2.783
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.