National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ daug-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   -0.757
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      
BLYP -54.375 -54.375 -36.010 -36.010 -36.010 -36.010 -21.480 -21.480 -36.010     -35.946 -16.430      
B1B95 -54.407 -54.407 -36.134 -36.134 -36.134 -36.134 -21.369 -21.369 -36.134     -36.069 -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 -54.516 -54.516 -36.186 -36.186 -36.186 -36.186 -21.452 -21.452 -36.186     -36.121 -16.389      
M06-2X   -53.983                            
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   -36.192   -21.566     -21.570 -36.192 -16.557   -2.822  
B97D3 -54.418     -36.096   -36.096   -21.414   -19.746 -21.418   -16.423   -2.854  
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -55.580 -55.580 -37.308 -37.308 -37.321 -37.321 -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      
B2PLYP                         -16.654      
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD -55.672 -55.672 -37.411 -37.411 -37.415 -37.415 -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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ 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     -22.193 -22.193   -37.003     -22.197
density functional B3LYP     -21.385 -21.385   -35.987     -21.389
PBEPBE                 -21.501
Moller Plesset perturbation MP2     -22.326 -22.326   -37.308     -22.202
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.