return to home page

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

Calculated Electron Affininty for MgH (magnesium monohydride)

Experimental Electron Affinity is 1.05 ± 0.06 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 0.960
CBS-Q 0.883

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 -9.554   -0.348 -0.280 -0.273 -0.280 -0.077 -0.147 -0.154 -0.214 -0.327 -0.231 -0.112 -0.056   -0.001 -0.002 -0.112
density functional LSDA -7.676 1.754 1.044 1.077 1.089 1.085 1.246 1.197 1.193 1.141   1.118 1.226   1.317     1.226
SVWN   1.022     1.089   1.246                      
BLYP   0.417 0.439 0.469 0.483 0.477 0.683 0.599 0.593 0.542                
B1B95 -8.216 1.021 0.419 0.456 0.472 0.461 0.630 0.565 0.560 0.516   0.501 0.603   0.711     0.603
B3LYP -8.064 0.551 0.574 0.605 0.618 0.612 0.790 0.728 0.722 0.676 0.458 0.645 0.762 0.809   0.862 0.862 0.762
B3LYPultrafine         0.619                          
B3PW91   0.545 0.560 0.595 0.603 0.598 0.741 0.697 0.692 0.643                
mPW1PW91 -8.720 0.528 0.525 0.559 0.582 0.578 0.726 0.676 0.655 0.605     0.685         0.685
M06-2X         0.493                          
PBEPBE   0.527 0.543 0.572 0.579 0.575 0.750 0.680 0.676 0.622   0.606 0.711         0.711
PBE1PBE         0.564                          
HSEh1PBE         0.563                          
TPSSh             0.721                      
Moller Plesset perturbation MP2   -0.076 0.108 0.012 0.180 0.188 0.379 0.324 0.337 0.362 -0.102 0.239 0.469 0.566 0.570 0.631 0.654 0.469
MP2=FULL   -0.071     0.190 0.197 0.386 0.335 0.348         0.570        
MP3         0.326                          
MP3=FULL         0.334   0.518                      
MP4   0.074     0.387               0.680          
B2PLYP         0.439               0.632          
Configuration interaction CID         0.361     0.502                    
CISD         0.357                          
Quadratic configuration interaction QCISD   0.087     0.403 0.418 0.581 0.545 0.568     0.469 0.692         0.692
Coupled Cluster CCD   0.091     0.403 0.413 0.575 0.548       0.463            
CCSD         0.403                          
CCSD(T)                       0.480 0.709   0.831 0.857   0.709

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 -0.248 -0.267 -0.071 -0.071 -0.468 -1.958
density functional B3LYP 0.615 0.599 0.735 0.734 0.415 -0.801
Moller Plesset perturbation MP2 0.040 0.178 0.242 0.389 -0.185 -1.690
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.