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
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
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
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
SVWN -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  
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 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 5.243 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               5.167          
Moller Plesset perturbation 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  
MP3         4.956                              
MP3=FULL         4.979   4.980                          
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 CID   4.907 4.906 4.957 4.956     4.944                        
CISD   4.907 4.906 4.957 4.956     4.944                        
Quadratic configuration interaction QCISD   4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957                    
QCISD(T)         4.962                              
Coupled Cluster CCD   4.907 4.906 4.957 4.956 4.956 4.957 4.944 4.944 4.957           4.952     4.952  
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  
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  

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           4.694
density functional LSDA           5.740
SVWN           5.740
BLYP           5.327
B3LYP           5.406
B3LYPultrafine           5.406
B3PW91           5.266
mPW1PW91           5.263
M06-2X           5.168
PBEPBE           5.334
PBEPBEultrafine           5.334
PBE1PBE           5.279
HSEh1PBE           5.278
Moller Plesset perturbation MP2           4.957
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.