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 He (Helium atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -22.356
G2MP2 -22.052
G2 -22.052
G3 -5.083
G3B3 -5.081
G3MP2 -5.067

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-pVTZ
hartree fock HF -55.267 -55.267 -37.003 -37.003 -37.003 -37.003 -22.193 -22.193 -37.003 -22.197 -36.939 -17.098 -13.393  
density functional LSDA -55.014 -55.014 -36.334 -36.334 -36.334 -36.334 -21.298 -21.298 -36.334   -36.268 -16.173    
SVWN                   -21.302        
BLYP -54.375 -54.375 -36.010 -36.010 -36.010 -36.010 -21.480 -21.480 -36.010   -35.946 -16.430    
B1B95 -54.405 -54.405 -36.133 -36.133 -36.133 -36.133 -21.370 -21.370 -36.133   -36.068 -16.323    
B3LYP -54.338 -54.338 -35.987 -35.987 -35.987 -35.987 -21.385 -21.385 -35.987 -21.389 -35.922 -16.339 -12.659 -2.682
B3LYPultrafine       -35.987                   -2.682
B3PW91 -54.493 -54.493 -36.142 -36.142 -36.142 -36.142 -21.411 -21.411 -36.142   -36.077 -16.351    
mPW1PW91 -54.508 -54.516 -36.186 -36.178 -36.178 -36.178 -21.444 -21.452 -36.186   -36.113 -16.381    
M06-2X   -35.901                        
PBEPBE -54.658 -54.658 -36.248 -36.248 -36.248 -36.248 -21.497 -21.497 -36.248   -36.183 -16.412    
PBE1PBE       -36.296                    
TPSSh       -36.175   -36.175     -36.175     -16.371    
wB97X-D   -54.427   -36.192       -21.566       -16.557   -2.822
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-pVTZ
Moller Plesset perturbation MP2 -55.580 -55.580 -37.308 -37.308 -37.321 -37.912 -22.326 -22.319 -37.321 -22.339 -37.266 -17.106 -13.327  
MP2=FULL -55.580 -55.580 -37.308 -37.308 -37.321 -37.321 -22.326 -22.319 -37.321   -37.266 -17.106 -13.327  
MP3       -37.386   -37.397                
MP3=FULL       -37.386   -37.397                
MP4 -55.668     -37.405       -22.358       -17.118    
Configuration interaction CID -55.672 -55.672 -37.411 -37.411     -22.381              
CISD -55.672 -55.672 -37.411 -37.411     -22.384              
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-pVTZ
Quadratic configuration interaction QCISD -55.672 -55.672 -37.411 -37.411 -37.416 -37.416 -22.384 -22.361 -37.415   -37.359 -17.119    
QCISD(T)       -37.411             -37.359 -17.118    
Coupled Cluster CCD -55.672 -55.672 -37.411 -37.411 -37.415 -37.415 -22.381 -22.360 -37.415   -37.359 -17.122    
CCSD       -37.411             -37.359 -17.119    
CCSD(T)       -37.411             -37.359 -17.118 -13.320  
CCSD(T)=FULL       -37.411             -37.359 -17.118 -13.320  
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-pVTZ

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     -22.193 -22.193   -37.003
density functional B3LYP     -21.385 -21.385   -35.987
Moller Plesset perturbation MP2     -22.326 -22.326   -37.308
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.