National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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VCost comparisons
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XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AlH3 (aluminum trihydride)

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 PM6  
composite G3B3 10.437
G4 10.383

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     10.687         10.626      
density functional SVWN 11.166     11.368       11.358      
BLYP     10.156                
B3LYP               10.793      
B3LYPultrafine                     10.336
M06-2X   -24.901 10.693                
PBE1PBE     10.766                
HSEh1PBE 10.741   11.098 11.090           11.066  
TPSSh     10.297 10.289     10.237     10.291  
wB97X-D   10.467 10.422 10.416   10.467   10.460 10.683 10.451 10.374
B97D3 10.332   10.395     10.368         10.355
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     10.802   10.836     11.356      
MP2=FULL                     11.314
MP3=FULL     10.067 10.285              
B2PLYP     11.176             10.297  
Coupled Cluster CCSD(T)=FULL     10.275                
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.