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Calculated Ionization Energy for Cu (Copper atom)

Experimental Ionization Energy is 7.72638 ± 0.00001 eV
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 6.194      
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            
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 8.044      
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     11.871                          
PBEPBE -48.853 9.214 9.234 5.064 21.804 21.804 8.249 7.149 7.149 4.000     8.160      
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   7.739 7.569     7.692 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 4.615      
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Ionization Energies 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         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.