National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 aug-cc-pVQZ 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 0.453 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 0.851 0.864 0.854   0.840
SVWN 0.848     0.825   0.870       0.822              
BLYP 0.303 0.013 0.289 0.289 0.289 0.369 0.315 0.315 0.268   0.310 0.316          
B1B95 0.414 0.174 0.264 0.301 0.270 0.330 0.287 0.287 0.262   0.296 0.339 0.350 0.361 0.360   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 0.475 0.469   0.443
B3LYPultrafine       0.417                     0.469    
B3PW91 0.543 0.416 0.515 0.513 0.513 0.553 0.534 0.534 0.501   0.537 0.539          
mPW1PW91 0.566 0.530 0.503 0.527 0.527 0.572 0.552 0.528 0.492   0.528 0.533         0.533
M06-2X   0.412   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 0.507     0.512 0.499
PBE1PBE       0.486                          
HSEh1PBE 0.515     0.481   0.531           0.514          
TPSSh       0.496   0.533     0.490     0.523          
wB97X-D   0.376   0.341       0.361       0.373     0.387    
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 aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 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
MP2=FULL 0.262 0.242 0.235 0.208 0.208 0.276 0.258 0.258 0.149   0.258 0.222     0.232    
MP3       0.198                          
MP3=FULL       0.192   0.263                      
MP4 0.265     0.212       0.280       0.273          
B2PLYP       0.281               0.330          
Configuration interaction CID 0.285 0.251 0.261 0.224     0.286                    
CISD   0.382 0.381 0.355                          
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 aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD 0.413 0.391 0.389 0.364 0.364 0.431 0.424 0.424 0.355   0.398 0.417         0.417
QCISD(T)       0.373             0.410 0.434   0.450 0.453    
Coupled Cluster CCD 0.285 0.251 0.261 0.224 0.224 0.291 0.286 0.286 0.208   0.253 0.269   0.288 0.286    
CCSD       0.358                          
CCSD(T)                     0.405 0.428 0.444 0.445 0.448   0.428
CCSD(T)=FULL       0.366                 0.351        
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 aug-cc-pVQZ cc-pV(T+d)Z

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 0.510 0.447 0.461 0.383 -0.749
density functional B3LYP 0.405 0.445 0.468 0.465 0.351 -0.355
Moller Plesset perturbation MP2 0.278 0.305 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.