National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
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       6.003    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP
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
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

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.