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Calculated Electron Affininty for MgH (magnesium monohydride)

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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
composite G2 0.981
G3 0.975
G3B3 0.974
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -9.554 -0.363 -0.348 -0.280 -0.273 -0.280 -0.077 -0.147 -0.154 -0.214   -0.327 -0.231 -0.112 -0.056 0.000 -0.001 -0.002 -0.112 -0.000
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  
BLYP -8.133 0.417 0.439 0.469 0.483 0.477 0.683 0.599 0.593 0.542     0.507 0.637            
B1B95 -8.216   0.419 0.456 0.472 0.461 0.630 0.551 0.560 0.516     0.501 0.603   0.711 0.699   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 0.868 0.862 0.862 0.762  
B3LYPultrafine         0.619                              
B3PW91 -8.139 0.545 0.560 0.595 0.603 0.598 0.741 0.697 0.692 0.643     0.629 0.722            
mPW1PW91 -8.720 0.528 0.525 0.559 0.582 0.578 0.726 0.676 0.655 0.605     0.592 0.685         0.685  
M06-2X     0.458   0.493                              
PBEPBE -8.172 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   0.509     0.563   0.713             0.692            
TPSSh         0.581   0.721     0.617       0.689            
wB97X-D     0.539   0.643   0.788   0.740     0.485 0.478 0.769     0.847      
B97D3   0.692     0.716   0.908   0.825   0.963 0.520   0.866     0.969      
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-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -9.283 -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 -9.273 -0.071 0.118 0.015 0.190 0.197 0.386 0.335 0.348 0.377     0.246 0.475 0.570     0.652    
MP3         0.326                              
MP3=FULL         0.334   0.518                          
MP4   0.074     0.387       0.550         0.680            
B2PLYP         0.439                 0.632            
Configuration interaction CID   0.058 0.291 0.148 0.361     0.502                        
CISD     0.287 0.139 0.357     0.496                        
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-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.087 -29.687 0.175 0.403 0.418 0.581 0.545 0.568 0.595     0.469 0.692         0.692  
QCISD(T)                         0.479 0.709   0.831 0.857      
Coupled Cluster CCD   0.091 0.334 0.180 0.403 0.413 0.575 0.548 0.563 0.595     0.463 0.686   0.813 0.832      
CCSD         0.403                              
CCSD(T)                         0.480 0.709   0.831 0.857   0.709  
CCSD(T)=FULL         0.417                              
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-pVDZ 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 -0.248 -0.267 -0.071 -0.071 -0.468 -1.958     -0.215
density functional B3LYP 0.615 0.599 0.735 0.734 0.415 -0.801     0.646
PBEPBE                 0.598
Moller Plesset perturbation MP2 0.040 0.178 0.242 0.389 -0.185 -1.690     0.363
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.