return to home page

XVII.C.1.

Calculated Ionization Energy for HBr (hydrogen bromide)

Experimental Ionization Energy is 11.68 ± 0.03 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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 G4 11.771

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 11.637 10.639 10.509 10.920 10.681 10.695 10.752 10.692   10.653 10.687 10.702 10.658 10.654 10.749 10.659 10.658
density functional LSDA 10.325 5.101 12.165 12.437 12.340 12.355 12.444 12.432 12.449 12.355   12.383 12.446   12.482    
SVWN   12.138     12.340   12.444                    
BLYP     11.258 11.550 11.449 11.460 11.584 11.570   11.450   11.488 11.573        
B1B95 9.475 5.039 11.498 11.843 11.619 11.732 11.808 11.724 11.737 11.716   11.700 11.660   11.722    
B3LYP 9.768 11.505 11.498 11.800 11.679 11.692 11.790 11.768   11.680 11.774 11.715 11.768 11.768 11.818 11.773 11.771
B3PW91   11.582 11.560 11.848 11.714 11.728 11.795 11.762   11.712   11.753 11.758        
mPW1PW91 13.260 11.557 11.528 11.822 11.681 11.696 11.766 11.729   11.677   11.720 11.726        
M06-2X         11.673                        
PBEPBE   11.415 11.412 11.696 11.585 11.597 11.695 11.670   11.581   11.624 11.669        
PBE1PBE         11.650                        
HSEh1PBE         11.646                        
TPSSh             11.739                    
Moller Plesset perturbation MP2   10.856 11.195 11.169 11.387 11.435 11.501 11.333   11.552 11.475 11.431     11.604    
MP2=FULL   10.855 11.194 11.163 11.404 11.453 11.518 11.370   11.593   11.432          
MP3         11.355                        
MP3=FULL         11.356   11.470                    
MP4   10.872     11.332               11.649        
B2PLYP         11.533               11.680        
Configuration interaction CID   10.860 11.060 11.176 11.266     11.210                  
CISD   10.851 11.053 11.167 11.260     11.203                  
Quadratic configuration interaction QCISD   10.862 11.103 11.181 11.312 11.357 11.421 11.252   11.479   11.332 11.578        
QCISD(T)         11.316                        
Coupled Cluster CCD   10.872 11.111 11.189 11.319 11.365 11.429 11.259   11.489   11.342          
CCSD         11.311                        
CCSD(T)                       11.340 11.625   11.535 11.687  
CCSD(T)=FULL         11.321                        

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 10.845   10.833   10.882 10.905
density functional B3LYP 11.790   11.786   11.789 11.864
Moller Plesset perturbation MP2 11.088   11.075   11.079 11.129
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.