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Calculated Ionization Energy for AlH2 (aluminum dihydride)

20 09 09 14 00
Please note! These calculated ionizataion 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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Ionization Energies in eV
Methods with predefined basis sets
composite G4 7.215

Ionization Energies 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 3.460 6.616 6.734 6.646 6.743 6.728 6.742 6.757 6.743 6.776   6.754 6.756 6.789 6.803 6.765 6.788 6.803 6.790
density functional LSDA 3.897 7.533 7.601 7.566 7.619 7.609 7.623 7.620 7.611 7.599     7.592 7.603   7.600      
BLYP   6.960 7.031 7.000 7.052 7.039 7.059 7.060 7.050 7.041     7.039 7.047          
B1B95 3.435   7.029 7.019 7.063 7.044 7.058 7.105 7.045 7.041     7.035 7.045   7.048      
B3LYP 3.632 7.112 7.189 7.152 7.208 7.194 7.211 7.213 7.201 7.199   7.204 7.194 7.204   7.205 7.200 7.222  
B3LYPultrafine         7.207                       7.199    
B3PW91   7.180 7.244 7.216 7.258 7.249 7.261 7.251 7.240 7.247     7.237 7.246          
mPW1PW91 4.025 7.149 7.232 7.207 7.231 7.220 7.234 7.221 7.228 7.239     7.209 7.220          
M06-2X     7.110   7.193                            
PBEPBE   7.122     7.195 7.185 7.201 7.189 7.178 7.182     7.180 7.182          
PBE1PBE         7.213                            
HSEh1PBE   7.132     7.213   7.215             7.204          
TPSSh         7.236   7.240     7.225       7.220          
wB97X-D     7.078   7.084   7.088   7.081     7.078 7.088 7.084     7.082    
B97D3   6.982     7.080   7.092   7.070   7.088 7.068   7.073     7.075    
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   6.620 6.783 6.647 6.792 6.823 6.839 6.806 6.865 6.929   6.874 6.896 6.982   6.934 6.993    
MP2=FULL 2.655 6.617     6.793 6.825 6.842 6.809 6.868       6.898            
MP3         6.812                            
MP3=FULL         6.813   6.868                        
MP4   6.622     6.825                            
B2PLYP         6.999                 7.061          
Configuration interaction CID         6.814     6.823                      
CISD         6.822                            
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   6.618 40.585   6.828 6.859 6.875 6.839 6.901       6.947 7.033          
QCISD(T)         6.839               6.960 7.054          
Coupled Cluster CCD   6.615     6.818 6.853 6.868 6.828         6.939 7.020          
CCSD         6.826                            
CCSD(T)                         6.960 7.054          
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

Ionization Energies 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 6.595 6.724 6.630 6.790 6.711 6.675     6.800
density functional B3LYP 7.105 7.160 7.128 7.196 7.209 7.145     7.227
PBEPBE                 7.204
Moller Plesset perturbation MP2 6.600 6.791 6.634 6.849 6.715 6.671     6.994
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.