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XVII.C.1.

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 aug-cc-pVTZ
hartree fock HF 9.855 10.842 10.842 7.804 7.835 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    
BLYP 146.846 9.376 9.376 19.551 20.924 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    
PBEPBE -48.853 9.214 9.234 5.064 21.804 21.804 8.249 7.149 7.149 4.000    
Moller Plesset perturbation MP2FC 9.496 9.408 9.408 6.920 7.006 7.006 7.413 6.314 6.314 6.865 4.622  
MP2FU 9.115 9.152 9.152 6.562 6.824 6.824 7.457 6.338 6.338 6.832    
MP4   9.559     7.540       6.293      
Configuration interaction CID   9.664 9.664 7.525 7.523     6.229        
CISD   9.376 9.376 7.536 7.545     6.238        
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              
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 MP2FC 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.