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Calculated Electron Affininty for Na (Sodium atom)

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Experimental Electron Affinity is 0.547951 ± 0.000044 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G3B3 0.718
G4 0.554

Electron Affinities 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF   -0.330 -0.289 -0.385 -0.466 -0.342 -0.115 -0.284   -0.337   -0.204   -0.289   -0.114     -0.105
density functional LSDA -11.897     0.842 0.860     0.859                 0.958    
BLYP   0.371 0.391 0.315 0.338 0.338 0.507 0.333         0.356 0.328          
B1B95                                 0.409    
B3LYP   0.472 0.492 0.422 0.445 0.445 0.596 0.446   0.442   0.505   0.442   0.595      
B3LYPultrafine                                 0.582    
B3PW91   0.423 0.438 0.378 0.394 0.394 0.511 0.415   0.394     0.422 0.410          
mPW1PW91   0.448     0.397 0.397 0.522 0.421         0.409 0.399     0.496    
M06-2X     0.535                                
PBE1PBE         0.391                            
TPSSh         0.460   0.581     0.462       0.480          
wB97X-D     0.451   0.382   0.516   0.398     0.450 0.516 0.393     0.515    
B97D3   0.742     0.756   0.921   0.781   0.943 0.819   0.769     0.935    
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation HF MP2   0.043 0.104 -0.007 0.060 0.060 0.254 0.118   0.118   0.126 0.117   0.304 0.291   0.344  
MP2=FULL -13.817 0.046 0.112 -0.005 0.070 0.070 0.260 0.130   0.142     0.121 0.195 0.315 0.294 0.338 0.352  
HF MP3             0.228                        
MP3=FULL         0.236   0.403                        
HF MP4   0.329     0.312       0.376         0.391     0.487    
Configuration interaction HF CID   0.383 0.408 0.338 0.369     0.430                      
HF CISD   0.385 0.412 0.340 0.372     0.432                      
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction HF QCISD   0.385 0.412   0.372 0.372 0.522 0.432 0.432 0.385     0.404     0.525 0.543    
HF QCISD(T)         0.367               0.404 0.435          
Coupled Cluster HF CCD   0.383     0.369 0.369 0.513 0.430 0.430 0.380       0.432   0.515 0.531    
HF CCSD         0.372               0.404 0.435          
HF CCSD(T)         0.367                   0.540     0.574  
CCSD(T)=FULL         0.376               0.417 0.451 0.543 0.527 0.573 0.576  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities 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 -0.547 -0.437 -0.151 -0.148 -0.762 -0.123     -0.204
density functional B3LYP 0.136 0.229 0.469 0.472 -0.030 0.422     0.505
PBEPBE                 0.489
Moller Plesset perturbation MP2 -0.185 -0.026 0.203 0.229 -0.376 -0.007     0.212
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.