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

Calculated Electron Affininty for MgCl (magnesium monochloride)

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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 1.680
CBS-Q 1.629

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 -6.662 0.725 0.486 0.806 0.540 0.540 0.712 0.645 0.645 0.493 0.603 0.530 0.557 0.598   0.642 0.636 0.553
density functional LSDA -4.937 5.981 1.885 2.127 1.929 1.929 2.113 2.067 2.067 1.913   1.914 1.978   2.114      
SVWN   2.061         2.113                      
BLYP -5.449 1.462 1.305 1.526 1.349 1.349 1.581 1.499 1.499 1.342                
B1B95 -5.300 4.897 1.286 1.533 1.306 1.315   1.422 1.422 1.284   1.309 1.327          
B3LYP -5.315 1.625 1.447 1.688 1.487 1.488 1.684 1.620 1.620 1.469 1.538 1.467   1.574   1.626 1.620 1.529
B3LYPultrafine         1.487                          
B3PW91 -5.403 1.571 1.384 1.630 1.419 1.419 1.568 1.529 1.529 1.381                
mPW1PW91 -5.475 1.583 1.360 1.604 1.420 1.420 1.573 1.524 1.494 1.347     1.403          
M06-2X         1.423                          
PBEPBE -5.477 1.556 1.388 1.609 1.421 1.421 1.614 1.546 1.546 1.394   1.408 1.458          
PBE1PBE         1.404                          
HSEh1PBE         1.403                          
TPSSh             1.554                      
Moller Plesset perturbation MP2 -6.287 1.049 0.951 1.149 1.015 1.015 1.228 1.149 1.149 1.130 0.898 1.021 1.193 1.286 1.326 1.334 1.355  
MP2=FULL   1.056     1.028 1.028 1.239 1.167 1.167         1.297       1.199
MP3         1.179                          
MP3=FULL         1.188   1.393                      
MP4         1.238                          
B2PLYP         1.301               1.389          
Configuration interaction CID         1.063     1.180                    
CISD         1.062                          
Quadratic configuration interaction QCISD   1.281     1.263 1.263 1.465 1.392 1.392     1.259 1.402          
QCISD(T)         1.269                          
Coupled Cluster CCD         1.264     1.391       1.258            
CCSD         1.264                          
CCSD(T)                       1.266 1.422   1.578 1.554    

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 0.934 0.586 0.963 0.667 0.590 -1.043
density functional B3LYP 1.714 1.444 1.730 1.495 1.397 0.079
Moller Plesset perturbation MP2 1.251 1.101 1.325 1.189 0.877 -0.762
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.