return to home page

XVII.C.1.

Calculated Ionization Energy for Na (Sodium atom)

Experimental Ionization Energy is 5.13908 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 4.949
G2MP2 4.949
G2 4.949
G3 5.114
G3MP2 4.999
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -3.162 4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957 4.940 4.952 4.953   4.953 4.953
density functional LSDA -1.251 5.633 5.635 5.740 5.740 5.740 5.741 5.771 5.771 5.755   5.731 5.764 5.732   5.764
BLYP -1.699 5.291 5.290 5.327 5.327 5.327 5.328 5.351 5.351 5.344            
B3LYP -1.735 5.359 5.359 5.406 5.406 5.406 5.406 5.420 5.420 5.418 5.398 5.398     5.423  
B3LYPultrafine         5.406                      
B3PW91 -1.961 5.199 5.201 5.266 5.267 5.267 5.267 5.273 5.273 5.269            
mPW1PW91 -2.039 5.205 5.227 5.263 5.246 5.246 5.247 5.248 5.265 5.264     5.273     5.273
M06-2X         5.171                      
PBEPBE -1.858 5.304 5.305 5.334 5.334 5.334 5.334 5.350 5.350 5.340   5.328 5.356     5.356
Moller Plesset perturbation MP2FC -3.162 4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957 4.940   4.953     4.953
MP2FU   4.910     4.976 4.976 4.976 4.995 4.995              
MP3         4.956                      
MP4   4.907     4.956                      
B2PLYP             5.193                  
Configuration interaction CID         4.956     4.944                
CISD   4.907     4.956                      
Quadratic configuration interaction QCISD   4.907   4.957 4.956 4.956 4.957 4.944                
QCISD(T)         4.962                      
Coupled Cluster CCD   4.907 4.906 4.957 4.956 4.956 4.957 4.944                
CCSD         4.956                      
CCSD(T)         4.962                      
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           4.957
density functional B3LYP           5.406
Moller Plesset perturbation MP2FC           4.957
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.