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

Calculated Ionization Energy for AlH (aluminum monohydride)

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 PM3  
PM6  
composite G4 8.423
CBS-Q 8.300

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 cc-pV(T+d)Z
hartree fock HF 3.697   7.202 7.143 7.207 7.201 7.210 7.221 7.214 7.221 7.222 7.220 7.233 7.229 7.221 7.230 7.229  
density functional LSDA 5.082 7.260 8.667 8.657 8.683 8.675 8.690 8.703 8.693 8.684   8.685 8.698   8.695      
SVWN   8.625     8.683   8.690       8.696              
BLYP   8.003 8.042 8.027 8.051 8.042 8.062 8.075 8.065 8.055   8.052 8.073          
B1B95 4.522 6.814 8.046 8.036 8.068 8.061 8.075 8.081 8.070 8.071   8.069 8.076          
B3LYP 4.646 8.158 8.205 8.182 8.214 8.205 8.221 8.233 8.223 8.219 8.228 8.216 8.232 8.232 8.231 8.232 8.233  
B3LYPultrafine         8.214                     8.233    
B3PW91   8.110 8.160 8.141 8.174 8.167 8.178 8.184 8.174 8.175   8.172 8.180          
mPW1PW91 4.858 8.048 8.116 8.098 8.116 8.109 8.122 8.125 8.132 8.132   8.111 8.122          
M06-2X     8.096   8.096                          
PBEPBE   8.066 8.109 8.089 8.114 8.105 8.121 8.127 8.116 8.113   8.111 8.124          
PBE1PBE         8.110                          
HSEh1PBE   8.050     8.110   8.115           8.120          
TPSSh         8.104   8.109     8.104     8.105          
wB97X-D     8.147   8.224   8.228   8.229   8.221 8.228 8.233     8.231    
B97D3   8.166     8.187       8.192             8.189    
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
Moller Plesset perturbation MP2   7.452 7.733 7.471 7.739 7.786 7.800 7.773 7.842 7.947 7.853 7.877 8.022 8.060 7.920 8.036 8.071  
MP2=FULL   7.455     7.751 7.799 7.814 7.789 7.858     7.882   8.075        
MP3         7.891                          
MP3=FULL         7.899   7.970                      
MP4   7.572     7.941               8.250          
B2PLYP         8.014               8.121          
Configuration interaction CID         7.905     7.932                    
CISD         7.882                          
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
Quadratic configuration interaction QCISD   7.542     7.923 7.990 8.004 7.950 8.046     8.105 8.228          
QCISD(T)         7.935             8.120 8.251          
Coupled Cluster CCD   7.565     7.944 8.005 8.018 7.973       8.127 8.248          
CCSD         7.923                          
CCSD(T)                       8.121 8.252         8.256
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

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 7.222 7.284 7.118 7.220 7.264 7.165
density functional B3LYP 8.207 8.235 8.097 8.153 8.243 8.173
Moller Plesset perturbation MP2 7.536 7.850 7.465 7.820 7.573 7.482
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.