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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 PM3  
PM6  
composite G2 5.938
G3 5.938
G3B3 5.936
CBS-Q 5.738

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ
hartree fock HF 2.438 4.415 4.540 4.503 4.649 4.654 4.654 4.756 4.764 4.702   4.561 4.760  
ROHF   4.415 4.540 4.503 4.649 4.654 4.649 4.756 4.764     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   6.633    
BLYP 4.684 5.928 5.993 5.980 6.114 6.117 6.117 6.205 6.208 6.147   6.024    
B1B95 4.241     5.684     5.823   5.923     5.723    
B3LYP 4.614 5.955 6.034 6.017 6.159 6.162 6.162 6.258 6.262 6.199   6.061 6.229  
B3LYPultrafine         6.159                  
B3PW91 4.374 5.713 5.806 5.794 5.945 5.949 5.949 6.049 6.055 5.996   5.835    
mPW1PW91 4.240 5.666 5.758 5.730 5.882 5.886 5.885 5.984 5.989 5.934   5.765    
M06-2X 4.318 5.697 5.797 5.715 5.869 5.874 5.874 5.997 6.002 5.923        
PBEPBE 4.533 5.808 5.876 5.871 6.007 6.009 6.009 6.100 6.102 6.045   5.905 6.066  
PBE1PBE 4.234   5.735 5.721 5.867 5.867 5.870 5.967 5.970 5.913   5.755    
HSEh1PBE 4.256 5.659 5.745 5.730 5.876 5.879   5.979 5.983 5.923   5.770    
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   6.128   6.203   6.217      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ
Moller Plesset perturbation MP2     4.919 4.859 5.051 5.197 5.199 5.250 5.468 5.280        
MP2=FULL 2.954 4.785 4.932 4.859 5.051 5.197 5.199 5.253 5.471 5.280   5.116    
ROMP2 2.919   4.913 4.875 5.495 5.641 5.646 9.573 9.792 7.909   5.091    
MP3         5.165                  
MP3=FULL         5.165   5.310              
MP4   4.969     5.224       5.646          
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ
Quadratic configuration interaction QCISD   5.053 5.154 5.115 5.299 5.409 5.412 5.485 5.677 5.478   5.314    
QCISD(T)         5.306             5.314    
Coupled Cluster CCD   4.985 5.101 5.049 5.225 5.354 5.357 5.415 5.633 5.427   5.279    
CCSD         5.295                  
CCSD(T)         5.306             5.314    
CCSD(T)=FULL         5.306             5.344    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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      
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.