National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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-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       6.669     7.578 7.613
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-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-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-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.