National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for Cu (Copper atom)

Experimental Ionization Energy is 7.72638 ± 0.00001 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  

Ionization Energies 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 aug-cc-pVTZ
hartree fock HF 9.855 10.842 10.842 7.804 7.834 7.835 6.496 5.985 5.987 7.896 6.074      
ROHF   10.836 10.836 7.795 7.806 7.806 6.482 5.983 5.983          
density functional LSDA 149.822 9.661 9.664 18.628 18.638 18.638 8.930 7.749 7.749 8.291        
SVWN                     8.623      
BLYP 146.846 9.376 9.376 19.551 17.761 20.924 8.316 30.767 30.767 24.932        
B3LYP   9.918 9.918 8.470 8.478 8.478 8.138 7.515 7.515 8.528 7.873      
B3PW91 38.259 9.566 9.566 7.835 7.843 7.843 7.969 6.965 6.965 7.872        
mPW1PW91 8.407 20.184 20.184 7.888 7.874 7.874 7.861 6.927 6.927 7.906        
M06-2X     8.307                      
PBEPBE -48.853 9.214 9.234 5.064 21.804 21.804 8.249 7.149 7.149 4.000        
PBE1PBE         17.822                  
TPSSh         7.916   7.886     7.860     7.726  
wB97X-D     10.823   6.254   7.636   6.669   7.510 7.636 7.578 7.613
B97D3   8.743     17.500   7.831   6.571         7.752
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 aug-cc-pVTZ
Moller Plesset perturbation MP2 9.496 9.408 9.408 6.920 7.006 7.006 7.413 5.037 6.314 6.865 4.622      
MP2=FULL 9.115 9.152 9.152 6.562 6.824 6.824 7.457 6.338 6.338 6.832        
MP3             7.704              
MP3=FULL         7.809   7.015              
MP4   9.559     7.540       6.293          
B2PLYP                         7.647  
Configuration interaction CID   9.664 9.664 7.525 7.523     6.229            
CISD   9.376 9.376 7.536 7.545     6.238            
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 aug-cc-pVTZ
Quadratic configuration interaction QCISD   8.630 8.630 7.640 7.657 7.657 7.400 6.273 6.273          
QCISD(T)         7.664                  
Coupled Cluster CCD   9.374 9.374 7.625 7.627 7.627 7.245 6.254 6.254 7.482        
CCSD         7.656                  
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 aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 6.595   6.595   6.490 6.660
density functional B3LYP 8.204   8.204   7.826 8.271
Moller Plesset perturbation MP2 7.252   7.252   6.823 7.341
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.