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Calculated Ionization Energy for MgCl (magnesium monochloride)

Experimental Ionization Energy is 7.49 ± 0.1 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 G4 7.763
CBS-Q 7.642

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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 3.488 7.902 7.630 7.962 7.642 7.642 7.662 7.672 7.672 7.572   7.547 7.572 7.638 7.572 7.559   7.575 7.560 7.566
density functional LSDA 4.501 4.164 8.260 8.563 8.283 8.283 8.325 8.364 8.364 8.236       8.291 8.258   8.336      
BLYP 3.955 7.923 7.717 7.983 7.732 7.732 7.788 7.820 7.820 7.693                    
B1B95 3.780   7.684 8.022 7.732 7.722       7.663       7.727 7.676          
B3LYP 4.157 8.138 7.910 8.200 7.927 7.926 7.970 7.999 7.999 7.877   7.941 7.909 7.928   7.890   7.906 7.894 7.889
B3LYPultrafine         7.926                         7.906    
B3PW91 4.122 8.132 7.888 8.195 7.896 7.896 7.925 7.948 7.948 7.842                    
mPW1PW91 4.088 8.099 7.882 8.189 7.853 7.853 7.882 7.901 7.931 7.827         7.827          
M06-2X     7.757   7.927                              
PBEPBE 3.963 8.049 7.828 8.089 7.814 7.814 7.856 7.882 7.882 7.769     7.797 7.825 7.774          
PBE1PBE         7.871                              
HSEh1PBE   8.119     7.867   7.898               7.814          
TPSSh         7.756   7.783     7.701         7.702          
wB97X-D     7.564   7.653   7.685   7.699     7.644   7.685 7.592     7.600    
B97D3   7.660     7.450   7.487   7.505   7.400       7.406     7.419    
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 3.309 7.758 7.547 7.821 7.565 7.565 7.598 7.607 7.607 7.584   7.494 7.594 7.586 7.587 7.596 7.680 7.614 7.607  
MP2=FULL   7.759     7.574 7.574 7.607 7.623 7.623             7.628       7.602
MP3         7.588                              
MP3=FULL         7.598   7.630                          
MP4         7.563                              
B2PLYP         7.740                   7.727          
Configuration interaction CID         7.597     7.635                        
CISD         7.593                              
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   7.765     7.585 7.585 7.617 7.627 7.627         7.604 7.610          
QCISD(T)         7.573                              
Coupled Cluster CCD         7.593     7.634           7.611            
CCSD         7.590                              
CCSD(T)                           7.594 7.605   7.694 7.637    
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 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         8.027 7.697 8.075 7.716 7.965 7.923
density functional B3LYP         8.128 7.831 8.150 7.837 8.069 8.172
Moller Plesset perturbation MP2         7.898 7.668 7.932 7.673 7.842 7.771
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.