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XVII.C.1.

Calculated Ionization Energy for Br (Bromine atom)

Experimental Ionization Energy is 11.81381 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G3B3 11.807
G3MP2 11.791
G4 11.799

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 8.495 10.474 10.585 10.793 15.548 10.766 10.820 10.774 10.774 10.748 10.767 10.803 10.753 10.750 10.826 10.755 10.750
ROHF   10.477 10.600 10.799 10.780 10.780 10.834 10.796 10.796     10.818 10.772   10.841 10.772  
density functional LSDA 10.341 5.712 12.307 12.524 12.497 12.497 12.564 12.578 12.585 12.451   12.553 12.611   12.650    
BLYP   11.326 11.460 11.659 11.693 11.693 11.771 11.819 11.819 11.642   11.712 11.764        
B1B95   5.581 11.623 11.855 11.758 11.851 11.925 11.863 11.863 11.833   11.852 11.786   11.848    
B3LYP   11.547 11.685 11.872 11.870   11.963 11.958 11.958 11.857 11.952 11.922 11.944 11.942 11.991 11.946 11.943
B3PW91   11.581 11.706 11.878 11.866 11.866 11.930 11.916 11.916 11.849   11.921 11.899        
mPW1PW91 13.045 11.544 11.666 11.838 11.825 11.825 11.893 11.875 11.875 11.808   11.879 11.861   11.916 11.863  
PBEPBE   11.435 11.563 11.743 11.740 11.740 11.833 11.831 11.831 11.722   11.796 11.815   11.862 11.820  
TPSSh         11.794   11.859           11.844        
Moller Plesset perturbation MP2 8.495 10.668 11.170 11.009 11.361 11.361 11.420 11.299 11.299 11.501 11.394 11.379 11.613   11.501 11.662  
MP2=FULL 8.494 10.667 11.169 11.004 11.379 11.379 11.439 11.342 11.342 11.537   11.380 11.607   11.500 11.656  
MP3         11.358   11.357                    
MP3=FULL         11.361   11.422                    
MP4   10.696     11.321       11.237       11.472        
B2PLYP                         11.776        
Configuration interaction CID         11.295                        
CISD         11.293                        
Quadratic configuration interaction QCISD   10.698 11.116 11.047 11.331 11.331 11.392 11.256 11.256 11.506   11.325 11.590   11.462 11.636  
QCISD(T)         11.333             11.327 11.625        
Coupled Cluster CCD   10.698 11.118 11.047 11.332 11.332 11.393 11.259 11.259 11.508   11.328 11.592   11.463 11.637  
CCSD         11.330             11.325 11.591        
CCSD(T)         11.333             11.326 11.625   11.479 11.680  

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 10.749   10.749   10.802 10.827
density functional B3LYP 11.889   11.889   11.908 11.980
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.