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XVII.C.1.

Calculated Ionization Energy for Cl (Chlorine atom)

Experimental Ionization Energy is 12.96764 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  
composite G1 12.867
G2MP2 12.789
G2 12.846
G3 12.890
G3B3 12.903
G3MP2 12.874
CBS-Q 12.923
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 11.224 11.851 11.841 11.796 11.781 11.781 11.782 11.821 11.821 11.777 11.782 11.815 11.774 11.766 11.829 11.775 11.766
ROHF   11.860 11.864   11.804 11.804 11.804 11.844       11.833 11.795        
density functional LSDA 13.158 10.512 13.666 13.890 13.641 13.641 13.658 12.869 12.869 13.710   13.135 12.659   13.116    
BLYP 12.347 12.857 12.826 12.844 12.814 12.814 12.866 12.925 12.958 12.844   12.835 12.893        
B1B95 12.603 10.133 12.935 12.906 12.918 12.902 12.930 12.975 12.975 12.900   12.914 12.936   12.975    
B3LYP 12.574 13.060 13.055 13.036 13.031 13.031 13.071 13.120 13.120 13.031 13.065 13.033 13.065 13.066 13.100 13.074 13.068
B3LYPultrafine         13.030                        
B3PW91 12.659 13.070 13.059 13.022 13.016 13.016 13.036 13.077 13.077 13.014   13.037 13.032        
mPW1PW91 12.621 13.004 13.012 12.978 12.953 12.953 12.975 13.014 13.032 12.969   12.972 12.969        
PBEPBE 12.510 12.964 12.953 12.941 12.934 12.934 12.977 13.023 13.023 12.933   12.936 12.963        
Moller Plesset perturbation MP2FC 11.224 12.185 12.353 12.131 12.298 12.298 12.305 12.369 12.369 12.681 12.379 12.423 12.709   12.605 12.766  
MP2FU   12.188     12.299 12.299 12.306 12.366 12.366     12.427 12.712   12.609    
MP3         12.268                        
MP4   12.225     12.254                        
Configuration interaction CID         12.209     12.266                  
CISD   12.216     12.204                        
Quadratic configuration interaction QCISD   12.226   12.183 12.239 12.239 12.249 12.302                  
QCISD(T)         12.249                        
Coupled Cluster CCD   12.226 12.292 12.180 12.244 12.244 12.251 12.302                  
CCSD         12.239                        
CCSD(T)         12.249             12.362 12.708   12.572 12.776  
CCSD(T)=FULL         12.248             12.363 12.707   12.573 12.775  
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 11.881 11.861 11.786 11.771 12.059 11.806
density functional B3LYP 13.072 13.060 12.969 12.964 13.182 13.022
Moller Plesset perturbation MP2FC 12.128 12.419 12.099 12.374 12.281 12.117
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.