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Calculated Electron Affininty for AlH2 (aluminum dihydride)

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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
composite G2 1.192
G3 1.195
G4 1.206
CBS-Q 1.100

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 daug-cc-pVTZ
hartree fock HF -7.489 -0.082 -0.213 0.018 -0.121 -0.135 0.025 -0.002 -0.013 -0.161   -0.072 -0.133 -0.078 -0.004 0.067 0.056 0.048 0.056
density functional LSDA -5.111 1.334 1.312 1.434 1.401 1.393 1.581 1.561 1.558 1.414     1.420 1.511   1.654      
BLYP   0.678 0.628 0.783 0.722 0.710 0.942 0.902 0.896 0.725     0.725 0.826          
B1B95 -5.522   0.681 0.803 0.752 0.744 0.909 0.834 0.873 0.751     0.765 0.825   0.971      
B3LYP -5.447 0.828 0.771 0.926 0.859 0.846 1.043 1.017 1.010 0.858   0.929 0.864 0.953   1.114 1.105 1.097  
B3LYPultrafine         0.860                       1.106    
B3PW91   0.830 0.775 0.913 0.849 0.840 0.987 0.972 0.967 0.839     0.854 0.921          
mPW1PW91 -5.954 0.811 0.734 0.875 0.828 0.819 0.968 0.949 0.924 0.795     0.827 0.893          
M06-2X     0.640   0.778                            
PBEPBE   0.786     0.823 0.814 1.003 0.970 0.964 0.819     0.824 0.906          
PBE1PBE         0.801                            
HSEh1PBE   0.777     0.798   0.946             0.873          
TPSSh         0.804   0.936     0.786       0.852          
wB97X-D     0.771   0.893   1.042   1.021     0.960 1.042 0.979     1.100    
B97D3   0.864     0.866   1.055   1.024   1.092 0.933   0.954     1.112    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   0.162 0.211 0.277 0.312 0.320   0.469 0.500 0.515   0.440 0.458 0.689   0.776 0.869    
MP2=FULL -6.686 0.166     0.322 0.330 0.512 0.483 0.512       0.463            
MP3         0.424                            
MP3=FULL         0.431   0.619                        
MP4   0.260     0.470                            
B2PLYP         0.634                 0.825          
Configuration interaction CID         0.415     0.572                      
CISD         0.418                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.275 -33.393   0.479 0.487 0.659 0.639 0.669       0.663 0.890          
QCISD(T)         0.492               0.685 0.933          
Coupled Cluster CCD   0.268     0.470 0.476 0.650 0.633         0.654 0.886          
CCSD         0.477                            
CCSD(T)                         0.684 0.933          
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 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 -0.029 -0.201 0.089 -0.027 -0.148 -0.193     -0.093
density functional B3LYP 0.898 0.808 0.992 0.934 0.781 0.713     0.932
PBEPBE                 0.885
Moller Plesset perturbation MP2 0.223 0.290 0.385 0.502 0.089 0.024     0.674
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.