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
XXIOddities

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

Calculated Ionization Energy for KH (Potassium hydride)

Experimental Ionization Energy is 8 ± 1 eV
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 G2 5.938
G3B3 5.936

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
hartree fock HF   4.415 4.540 4.503 4.649 4.654 4.654 4.756 4.764 4.702 4.561  
density functional LSDA 5.356 6.455 6.565 6.580 6.730 6.732 6.732 6.846 6.845 6.767    
SVWN   6.497     6.730   6.732          
BLYP   5.928 5.993 5.980 6.114 6.117 6.117 6.205 6.208 6.147    
B3LYP   5.955 6.034 6.017 6.159 6.162 6.162 6.258 6.262 6.199 6.061  
B3LYPultrafine         6.159              
B3PW91   5.713 5.806 5.794 5.945 5.949 5.949 6.049 6.055 5.996    
mPW1PW91   5.666 5.758   5.882 5.886 5.885 5.984 5.989 5.934    
M06-2X     5.869   5.869              
PBEPBE   5.808 5.876 5.871 6.007 6.009 6.009 6.100 6.102 6.045    
PBE1PBE         5.867              
HSEh1PBE         5.876              
TPSSh         6.035   6.039     6.086    
wB97X-D     5.762   5.886   5.895   6.003   5.779 5.895
B97D3   5.925     6.125       6.203      
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
Moller Plesset perturbation MP2   4.645 4.919 4.859 5.051 5.197 5.199 5.250 5.468 5.280 6.060  
MP2=FULL   4.785 4.932 4.859 5.051 5.197 5.199 5.253 5.471 5.280    
MP3         4.166              
MP3=FULL         5.165   5.310          
MP4   4.969     5.224              
Configuration interaction CID   4.985 5.101 5.048 5.209     5.295        
CISD   5.053 5.154 5.114 5.268     5.314        
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
Quadratic configuration interaction QCISD   5.053 5.154 5.115 5.299 5.409 5.412 5.485        
QCISD(T)         5.306              
Coupled Cluster CCD   4.985 5.101 5.049 5.225 5.354 5.357 5.415        
CCSD         5.295              
CCSD(T)         5.306              
CCSD(T)=FULL         5.306              
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

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 4.437   4.468   4.429 4.445
density functional B3LYP 5.739   5.738   5.958 6.020
Moller Plesset perturbation MP2 4.802   4.832   4.724 5.701
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.