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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Na2 (Sodium diatomic)

Experimental Electron Affinity is 0.43 ± 0.015 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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 PM6  
composite CBS-Q 0.599
Electron Affinities in eV
Methods with standard basis sets
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 cc-pV(T+d)Z
hartree fock HF 0.384 0.426 0.367 0.382 0.382 0.442 0.425 0.425 0.389 0.355 0.427 0.440 0.458   0.460 0.440
density functional LSDA 0.934 0.444 0.828 0.825 0.825 0.870 0.842 0.842 0.793   0.845 0.840   0.864   0.840
SVWN 0.848     0.825   0.870                    
BLYP 0.303 0.013 0.289 0.289 0.289 0.369 0.315 0.315 0.268              
B1B95 0.414 0.174 0.264 0.301 0.270 0.330 0.287 0.287 0.262   0.296 0.339   0.361   0.339
B3LYP 0.428 0.180 0.416 0.416 0.417 0.480 0.441 0.441 0.400 0.417 0.438 0.443 0.460   0.469 0.443
B3LYPultrafine       0.417                        
B3PW91 0.543 0.416 0.515 0.513 0.513 0.553 0.534 0.534 0.501              
mPW1PW91 0.566 0.530 0.503 0.527 0.527 0.572 0.552 0.528 0.492     0.533       0.533
M06-2X       0.412                        
PBEPBE 0.515 0.287 0.477 0.475 0.475 0.530 0.495 0.495 0.454   0.500 0.499       0.499
HSEh1PBE       0.481                        
Moller Plesset perturbation MP2FC 0.263 0.252 0.238 0.216 0.216 0.285 0.275 0.275 0.204 0.282 0.261 0.263 0.274 0.295 0.282 0.263
MP2FU 0.262     0.208 0.208 0.276 0.258 0.258                
MP3       0.198                        
MP4       0.212               0.273        
B2PLYP       0.281   0.354                    
Configuration interaction CID       0.224     0.286                  
CISD       0.355                        
Quadratic configuration interaction QCISD 0.413     0.364 0.364 0.431 0.424 0.424     0.398 0.417       0.417
QCISD(T)       0.373                        
Coupled Cluster CCD       0.224     0.286       0.253          
CCSD       0.358                        
CCSD(T)                     0.405 0.428   0.445 0.448 0.428
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF     0.447 0.461 0.383 -0.749
density functional B3LYP     0.468   0.351 -0.355
Moller Plesset perturbation MP2FC     0.344 0.311 0.210 -0.849
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.