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Calculated Ionization Energy for MgCl (magnesium monochloride)

20 09 09 14 00
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  
composite G4 7.763

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 cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   7.902 7.630 7.962 7.642 7.642 7.662 7.672   7.572   7.547   7.572         7.572
density functional LSDA 4.501     8.563 8.283     8.364                      
BLYP   7.923 7.717 7.983 7.732 7.732 7.788 7.820                      
B3LYP   8.138 7.910 8.200 7.927 7.926 7.970 7.999   7.877   7.941              
B3LYPultrafine                               7.906      
B3PW91   8.132 7.888 8.195 7.896 7.896 7.925 7.948   7.842                  
mPW1PW91   8.099     7.853 7.853 7.882 7.901           7.827          
M06-2X     7.757   7.927                            
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 7.495   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   7.758 7.547 7.821 7.565 7.565 7.598 7.607   7.584   7.494     7.596   7.607    
MP2=FULL   7.759     7.574 7.574 7.607 7.623             7.628     7.602  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   7.765     7.585 7.585 7.617 7.627 7.627       7.604            
QCISD(T)         7.573                            
Coupled Cluster CCD         7.593     7.634                      
CCSD         7.590                            
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 cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

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 8.027 7.697 8.075 7.716 7.965 7.923     7.572
density functional B3LYP 8.128 7.831 8.150 7.837 8.069 8.172     7.909
PBEPBE                 7.797
Moller Plesset perturbation MP2 7.898 7.668 7.932 7.673 7.842 7.771     7.594
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.