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Calculated Ionization Energy for Na (Sodium atom)

20 09 09 14 00
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 PM3  
composite G1 4.949
G2MP2 4.949
G2 4.949
G3 5.114
G3B3 5.116
G3MP2 4.999
G4 5.142

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -3.162 4.907 4.906 4.957 5.080 4.956 4.957 4.944 4.944 4.957 4.944 4.945 4.940 4.952 4.953 4.952 4.952 4.953 4.952 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 5.772 5.772 5.737 5.731 5.764 5.779 5.732 5.765 5.779 5.764  
BLYP -1.699 5.291 5.290 5.327 5.327 5.327 5.328 5.351 5.351 5.344 5.352 5.352 5.322 5.318 5.352 5.366 5.320 5.353 5.366    
B1B95 -2.202   5.067 -6.535                 5.137 5.159 5.159 5.166     5.167    
B3LYP -1.735 5.359 5.359 5.406 5.406 5.406 5.406 5.420 5.420 5.418 5.420 5.422 5.398 5.398 5.422 5.432 5.399 5.423 5.432    
B3LYPultrafine -1.735 5.359 5.359 5.406 5.406 5.406 5.406 5.420 5.420 5.418 5.422 5.422 5.398 5.398 5.422 5.432 5.399 5.423 5.432    
B3PW91 -1.961 5.199 5.201 5.266 5.267 5.267 5.267 5.273 5.273 5.269 5.273 5.273 5.258 5.260 5.278 5.284 5.261 5.279 5.284    
mPW1PW91 -2.039 5.205 5.227 5.263 5.246 5.246 5.247 5.248 5.265 5.264 5.266 5.266 5.252 5.256 5.273 5.278 5.257 5.273 5.278 5.273  
M06-2X -2.259 4.933 4.930 5.168 5.171 5.171 5.171 5.148 5.148 5.177 5.151 5.151 5.121 5.138 5.138 5.164 5.140 5.140 5.165    
PBEPBE -1.858 5.304 5.305 5.334 5.334 5.334 5.334 5.350 5.350 5.340 5.351 5.352 5.330 5.328 5.356 5.363 5.329 5.357 5.363 5.356  
PBEPBEultrafine -1.858 5.304 5.305 5.334 5.334 5.334 32.861 5.350 5.350 5.340 5.351 5.352 5.330 5.328 5.356 5.363 5.329 5.357 5.363    
PBE1PBE -2.069   5.243 5.279 5.279 5.279 5.279 5.284 5.284 5.281 5.284 5.284 5.272 5.274 5.292 5.296 5.274 5.293 5.296    
HSEh1PBE -2.010 5.242 5.242 5.278 5.278 5.278 5.279 5.284 5.284 5.282 5.285 5.285 5.272 5.274 5.292 5.296 5.274 5.292 5.296    
TPSSh         5.149   5.149     5.149         5.167            
wB97X-D     4.824   4.966   4.966   4.953       4.936 4.966 4.953     4.953      
B97D3   4.860     4.859   4.861   4.832   4.834   4.841   4.850     4.850      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation HF MP2 -3.162 4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957 4.944 4.944 4.940 4.952 4.953 4.952 4.952 4.953 4.952 4.953  
MP2=FULL -3.109 4.910 4.921 4.961 4.976 4.976 4.976 4.995 4.995 5.017 5.067 5.067 4.971 4.959 4.992 5.002 4.962 4.993 5.003    
HF MP3         4.956                                
MP3=FULL         4.979   4.980                            
HF MP4   4.907     4.956       4.944           4.953     4.953      
MP4=FULL -3.097 4.911 4.925 4.962 4.981 4.981 4.982 5.003 5.003 5.031 5.086 5.086 4.968 4.961 5.000 5.013 4.964 5.002 5.015    
Configuration interaction HF CID   4.907 4.906 4.957 4.956     4.944                          
HF CISD   4.907 4.906 4.957 4.956     4.944                          
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction HF QCISD   4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957                      
HF QCISD(T)         4.962                                
Coupled Cluster HF CCD   4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957           4.952     4.952    
HF CCSD         4.956                                
CCSD=FULL -3.102 4.911 4.925 4.962 4.981 4.981 4.982 5.000 5.000 5.031 5.081 5.081 4.967 4.961 4.999 5.013 4.964 5.001 5.014    
HF CCSD(T)         4.962             4.944                  
CCSD(T)=FULL -3.098 4.911 4.925 4.962 4.982 4.982 5.024 5.004 5.004 5.032 5.088 5.088 4.967 4.961 5.001 5.015 4.964 5.003 5.016    
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ 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           4.694     4.942
density functional LSDA           5.740      
BLYP           5.327      
B3LYP           5.406     5.408
B3LYPultrafine           5.406      
B3PW91           5.266      
mPW1PW91           5.263      
M06-2X           5.168      
PBEPBE           5.334     5.342
PBEPBEultrafine           5.334      
PBE1PBE           5.279      
HSEh1PBE           5.278      
Moller Plesset perturbation MP2           4.957     4.942
MP2=FULL           4.961      
ROMP2 4.942   4.942   4.915 4.956      
MP4=FULL           4.962      
Coupled Cluster CCSD=FULL           4.962      
CCSD(T)=FULL           4.962      
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.