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XVII.C.1.

Calculated Ionization Energy for Ar (Argon atom)

Experimental Ionization Energy is 15.759 ± 0.001 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 15.731
G2MP2 15.686
G2 15.694
G3 15.690
G3B3 15.703
G3MP2 15.719
G4 15.719
CBS-Q 15.791

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 13.495 14.823 14.710 14.775 14.659 14.659 14.661 14.655 14.655 14.579 14.655 14.680 14.576 14.554 14.684 14.568 14.552
density functional LSDA 15.247 12.979 16.561 16.528 16.537 16.537 16.548 16.597 16.597 16.452   16.536 16.600   16.611 16.603  
BLYP 14.346 15.617 15.568 15.606 15.563 15.563 15.648 15.636 15.636 15.517   15.556 15.589        
B1B95 14.760 12.596 15.763 15.771 15.752 15.730 15.769 15.761 15.761 15.687   15.739 15.736   15.810 15.740  
B3LYP 14.625 15.856 15.807 15.835 15.790 15.790 15.848 15.839 15.839 15.745 15.835 15.791 15.793 15.789 15.865 15.801 15.791
B3LYPultrafine         15.789                     15.801  
B3PW91 14.766 15.911 15.852 15.865 15.815 15.815 15.845 15.844 15.844 15.765   15.830 15.792        
mPW1PW91 14.739 15.853 15.810 15.830 15.757 15.757 15.790 15.789 15.808 15.724   15.772 15.731   15.831 15.753  
PBEPBE 14.577 15.775 15.717 15.750 15.702 15.702 15.765 15.754 15.754 15.657   15.707 15.702   15.780 15.716  
PBE1PBE         15.750                        
TPSSh         15.724   15.757           15.708        
Moller Plesset perturbation MP2 13.495 15.225 15.390 15.176 15.346 15.346 15.355 15.352 15.352 15.665 15.457 15.434 15.680 15.813 15.657 15.741 15.844
MP2=FULL 13.495 15.225 15.392 15.176 15.346 15.346 15.355 15.346 15.346 15.676   15.437 15.683 15.822 15.659 15.745 15.853
MP3         15.263   15.318                    
MP3=FULL         15.258   15.265                    
MP4   15.247     15.235       15.234       15.568        
Configuration interaction CID   15.232 15.227 15.190 15.187     15.180                  
CISD   15.232 15.219 15.193 15.177     15.173                  
Quadratic configuration interaction QCISD   15.247 15.255 15.207 15.214 15.214 15.224 15.211 15.211 15.496   15.292 15.503   15.505 15.556  
QCISD(T)         15.222             15.294 15.543        
Coupled Cluster CCD   15.246 15.265 15.204 15.225 15.225 15.233 15.219 15.219 15.514   15.304 15.520   15.516 15.573  
CCSD         15.215             15.293 15.504        
CCSD(T)         15.223             15.294 15.544 15.707 15.527 15.612 15.738
CCSD(T)=FULL         15.220             15.294 15.541 15.707 15.526 15.609 15.738

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 14.901   14.811   14.952 -0.266
density functional B3LYP 15.901   15.810   15.871 15.835
Moller Plesset perturbation MP2 15.199   15.178   15.222 15.176
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.