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Calculated Ionization Energy for KH (Potassium hydride)

20 09 09 14 00
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
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 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  
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  
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  
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 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 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 cc-pVDZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 4.437   4.468   4.429 4.445     4.760
density functional B3LYP 5.739   5.738   5.958 6.020     6.229
PBEPBE                 6.066
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.