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Calculated Electron Affininty for MgCl (magnesium monochloride)

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Experimental Electron Affinity is 1.589 ± 0.011 eV
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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 1.680

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   0.725 0.486 0.806 0.540 0.540 0.712 0.645   0.493   0.603   0.557         0.641
density functional LSDA -4.937     2.127 1.929     2.067                      
BLYP   1.462 1.305 1.526 1.349 1.349 1.581 1.499                      
B3LYP   1.625 1.447 1.688 1.487 1.488 1.684 1.620   1.469   1.538              
B3PW91   1.571 1.384 1.630 1.419 1.419 1.568 1.529   1.381                  
mPW1PW91   1.583     1.420 1.420 1.573 1.524           1.403          
M06-2X     1.357   1.423                            
PBE1PBE         1.404                            
HSEh1PBE   1.564     1.403   1.564             1.424          
TPSSh         1.403   1.554     1.362       1.420          
wB97X-D     1.354   1.457   1.618   1.580     1.495 1.618 1.479   1.549      
B97D3   1.762     1.649   1.856   1.792   1.794 1.657   1.708   1.803      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.049 0.951 1.149 1.015 1.015 1.228 1.149   1.130   0.898     1.286   1.355    
MP2=FULL   1.056     1.028 1.028 1.239 1.167             1.297     1.199  
MP3=FULL         1.188   1.393                        
MP4         1.238                            
B2PLYP         1.301                 1.389          
Configuration interaction CID         1.063     1.180                      
CISD         1.062                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.281     1.263 1.263 1.465 1.392 1.392       1.259            
QCISD(T)         1.269                            
Coupled Cluster CCD         1.264     1.391                      
CCSD         1.264                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.934 0.586 0.963 0.667 0.590 -1.043     0.543
density functional B3LYP 1.714 1.444 1.730 1.495 1.397 0.079     1.508
PBEPBE                 1.441
Moller Plesset perturbation MP2 1.251 1.101 1.325 1.189 0.877 -0.762     1.161
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.