National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for MgH (magnesium monohydride)

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 G4 6.985
CBS-Q 6.899

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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1.560   6.834 6.875 6.844 6.834 6.835 6.844 6.831 6.829 6.594 6.833 6.825 6.818   6.824 6.818 6.825
density functional LSDA 2.655 6.744 7.454 7.525 7.459 7.452 7.453 7.476 7.466 7.457   7.471 7.454   7.481     7.454
SVWN   7.476     7.459   7.453       7.347              
BLYP   6.987 6.959 7.024 6.954 6.945 6.946 6.973 6.961 6.954                
B1B95 2.065 6.313 6.914 6.997 6.929 6.927 6.928 6.945 6.934 6.929   6.939 6.915   6.944     6.915
B3LYP 2.370 7.150 7.126 7.190 7.126 7.117 7.118 7.140 7.127 7.122 7.006 7.136 7.118 7.113   7.117 7.112 7.118
B3LYPultrafine         7.126                          
B3PW91   7.130 7.115 7.175 7.113 7.106 7.106 7.116 7.106 7.108                
mPW1PW91 2.744 7.102 7.105 7.163 7.082 7.075 7.076 7.086 7.092 7.096     7.083         7.083
M06-2X     7.163   7.163                          
PBEPBE   7.080 7.055 7.104 7.031 7.024 7.025 7.042 7.031 7.032   7.049 7.020         7.020
PBE1PBE         7.076                          
HSEh1PBE   7.107     7.072   7.065           7.058          
TPSSh         7.042   7.036     7.035     7.020          
wB97X-D     6.870   6.933   6.926   6.920   6.749 6.926 6.916     6.917    
B97D3   6.807     6.838       6.829             6.824    
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   6.775 6.804 6.815 6.814 6.827 6.827 6.813 6.833 6.838 6.562 6.832 6.856 6.858 6.866 6.865 6.863 6.856
MP2=FULL   6.775     6.820 6.832 6.832 6.823 6.842         6.883        
MP3         6.807                          
MP3=FULL         6.813   6.834                      
MP4   6.760     6.803               6.868          
B2PLYP         6.955               6.962          
Configuration interaction CID         6.796     6.791                    
CISD         6.792                          
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   6.753     6.793 6.818 6.818 6.787 6.827     6.826 6.858         6.858
QCISD(T)         6.804                          
Coupled Cluster CCD   6.760     6.796 6.820 6.820 6.791       6.829            
CCSD         6.791                          
CCSD(T)                       6.836 6.871   6.883 6.879   6.871
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 6.877 6.870 6.919 6.895 6.939 6.901
density functional B3LYP 7.070 7.047 7.101 7.064 7.135 7.209
Moller Plesset perturbation MP2 6.819 6.842 6.847 6.857 6.895 6.851
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.