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XVII.C.1.

Calculated Ionization Energy for Mg (Magnesium atom)

Experimental Ionization Energy is 7.64624 eV
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 PM6  
composite G1 7.675
G2MP2 7.677
G2 7.648
G3 7.785
G3B3 7.799
G3MP2 7.753
CBS-Q 7.592
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
hartree fock HF 1.105 6.599 6.606 6.614 6.606 6.606 6.606 6.605 6.605 6.612 6.611 6.624 6.607 6.606   6.607 6.606
density functional LSDA 3.365 7.480 8.140 8.175 8.153 8.153 8.153 8.157 8.157 8.162   8.183 8.153   8.183    
BLYP 2.759 7.653 7.655 7.653 7.632 7.632 7.632 7.631 7.631 7.641              
B1B95 2.529 6.883 7.433 7.470 7.442 7.450 7.450 292.567 292.567 7.457   7.479 7.437        
B3LYP 2.799 7.745 7.748 7.751 7.730 7.729 7.729 7.727 7.727 7.738 7.743 7.760   7.726   7.728 7.726
B3LYPultrafine         7.729                        
B3PW91 2.606 7.531 7.549 7.569 7.549 7.549 7.548 7.542 7.542 7.556              
mPW1PW91 2.527 7.507 7.539 7.550 7.516 7.516 7.516 7.508 7.521 7.536     7.520   7.555    
PBEPBE 2.687 7.631 7.642 7.644 7.619 7.619 7.619 7.616 7.616 7.630   7.649 7.614   7.650 7.614  
Moller Plesset perturbation MP2FC 1.662 7.091 7.204 7.108 7.204 7.204 7.205 7.204 7.204 7.236 7.017   7.248     7.251  
MP2FU   7.099     7.226 7.226 7.227 7.236 7.236           7.226    
MP3         7.400                        
MP4   7.416     7.471               7.473        
Configuration interaction CID         7.513     7.507                  
CISD   7.472     7.519                        
Quadratic configuration interaction QCISD   7.472   7.495 7.519 7.519 7.519 7.512       7.519 7.529        
QCISD(T)         7.519                        
Coupled Cluster CCD   7.468 7.510 7.491 7.513 7.513 7.512 7.507       7.514          
CCSD         7.519                        
CCSD(T)         7.519             7.519 7.526   7.522 7.526  
CCSD(T)=FULL         7.533             7.527 7.562        
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 6.770 6.769 6.632 6.626 6.808 6.614
density functional B3LYP 7.649 7.649 7.511 7.507 7.691 7.751
Moller Plesset perturbation MP2FC 7.238 7.336 7.118 7.214 7.301 7.108
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.