National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AlH2 (aluminum dihydride)

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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 7.115
G3 7.211
G4 7.215
CBS-Q 7.141

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
ROHF   6.606 6.714   6.722 6.706 6.720 6.735       6.730 6.760        
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    
SVWN   7.533     7.619   7.623       7.609            
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 5.700 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 7.222 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     7.193   7.193                        
PBEPBE   7.122 7.184 7.157 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       7.070             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 6.595 6.724 6.630 6.790 6.711 6.675
density functional B3LYP 7.105 7.160 7.128 7.196 7.209 7.145
Moller Plesset perturbation MP2 6.600 6.791 6.634 6.849 6.715 6.671
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.