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 Na (Sodium atom)

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
composite G1 0.706
G2MP2 0.759
G2 0.674
G3 0.705
G3B3 0.718
G3MP2 0.832
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -14.388 -0.330 -0.289 -0.385 -0.466 -0.342 -0.115 -0.284 -0.284 -0.337 -0.204 -0.306 -0.289 -0.146 -0.114 -0.106 -0.104
ROHF   -0.330 -0.288 -0.384 -0.341 -0.341 -0.114 -0.283 -0.283     -0.306 -0.288 -0.145 -0.113 -0.105 -0.103
density functional LSDA -11.897 0.909 0.877 0.842 0.860 0.860 0.974 0.859 0.859 0.858   0.876 0.853   0.972 0.958  
SVWN                     0.903            
BLYP -12.559 0.371 0.391 0.315 0.338 0.338 0.507 0.333 0.333 0.338   0.356 0.328        
B1B95 -12.781 0.308 0.278 11.931               0.274 0.282   0.413 0.409  
B3LYP -12.558 0.472 0.492 0.422 0.445 0.445 0.596 0.446 0.446 0.442 0.505 0.464 0.442 0.554 0.595 0.582 0.584
B3LYPultrafine         0.445                     0.582  
B3PW91 -12.672 0.423 0.438 0.378 0.394 0.394 0.511 0.415 0.415 0.394   0.422 0.410        
mPW1PW91 -12.766 0.448 0.441 0.364 0.397 0.397 0.522 0.421 0.404 0.381   0.409 0.399   0.505 0.496  
M06-2X     0.405                            
PBEPBE -12.591 0.450 0.463 0.408 0.423 0.423 0.563 0.436 0.436 0.422   0.451 0.430   0.562 0.549  
PBE1PBE         0.391                        
TPSSh         0.460   0.581     0.462     0.480        
wB97X-D     0.451   0.382       0.398       0.393     0.515  
STO-3G 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
Moller Plesset perturbation HF MP2 -13.889 0.043 0.104 -0.007 0.060 0.060 0.254 0.118 0.118 0.118 0.126 0.117 0.184 0.304 0.291 0.331 0.344
MP2=FULL -13.817 0.046 0.112 -0.005 0.070 0.070 0.260 0.130 0.130 0.142   0.121 0.195 0.315 0.294 0.338 0.352
HF ROMP2 -14.382 -0.261 -0.288 -0.384 -0.341 -0.341 -0.114 -0.283 -0.283 -0.336   -0.306 -0.288   -0.113    
HF MP3         0.228   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction HF QCISD   0.385 0.412 0.340 0.372 0.372 0.522 0.432 0.432 0.385   0.404 0.426   0.525 0.543  
HF QCISD(T)         0.367             0.404 0.435        
Coupled Cluster HF CCD   0.383 0.408 0.338 0.369 0.369 0.513 0.430 0.430 0.380   0.402 0.432   0.515 0.531  
HF CCSD         0.372             0.404 0.435        
HF CCSD(T)         0.367             0.409 0.443 0.540 0.520 0.566 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 -0.547 -0.437 -0.151 -0.148 -0.762 -0.123
density functional B3LYP 0.136 0.229 0.469 0.472 -0.030 0.422
Moller Plesset perturbation MP2 -0.185 -0.026 0.203 0.229 -0.376 -0.007
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.