National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Electron Affininty for Cu (Copper atom)

Experimental Electron Affinity is 1.23579 ± 0.00004 eV
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  

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF -58.683 -6.593 -6.593 -2.755 -2.786 -2.786 0.012 -0.505 -0.505 -2.846   -0.017 -0.032      
ROHF   -6.588 -6.588 -2.746 -2.757 -2.757 0.026 -0.502 -0.502              
density functional LSDA -115.700 -4.893 -4.896 -0.140 -0.165 -0.165 1.933 1.078 1.078 -0.189            
BLYP -114.297 -6.209 -6.209 2.574 -0.567 2.300 1.349 -0.031 -0.031 -1.414            
B3LYP   -7.934 -7.934 -1.227 -1.235 -1.235 1.281 0.243 0.243 -1.285   0.897 1.087      
B3PW91 -55.246 -7.644 -7.644 -1.113 -1.046 -1.046 1.113 0.377 0.377 -1.147            
mPW1PW91 -55.257 -7.381 -7.381 -1.114 -1.100 -1.100 1.040 0.348 0.348 -1.132            
M06-2X     -3.814                          
PBEPBE 140.063 -9.001 -9.021 2.261 2.786 2.786 1.316 0.462 0.462 2.880     1.139      
PBE1PBE         -1.150                      
TPSSh         -1.231   1.057     -312.647         0.811  
wB97X-D     -151.858   0.099   1.230   0.443     0.914   1.230 1.095 1.248
B97D3   -275.717     -74.705   1.502   0.875   1.437 1.078     1.274 1.477
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   -5.712 -5.712 -1.199 -0.909 -0.909 0.784 0.897 -0.381 -0.693   2.446 3.283      
MP2=FULL   -5.470 -5.470 -0.836 -0.715 -0.715 0.800 -0.375 -0.375 -0.635            
MP3             -1.480                  
MP3=FULL         -1.588   0.742                  
MP4   -5.831     -1.124       -0.357              
B2PLYP                             0.885  
Configuration interaction CID   -5.993 -5.993 -1.760 -1.537     -0.408                
CISD   -5.994 -5.994 -1.766 -1.537     -0.402                
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -5.824 -5.824 -1.538 -1.282 -1.282 1.034 -0.359 -0.359              
QCISD(T)         -1.204                      
Coupled Cluster CCD   -5.821 -5.821 -1.531 -1.284 -1.284 0.849 -0.374 -0.374 -1.099            
CCSD         -1.291                      
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -0.307   -0.307   -0.671 0.025
density functional B3LYP         1.085   1.085   0.812 1.315
Moller Plesset perturbation MP2         0.553   0.553   0.059 0.757
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.