return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HBr (hydrogen bromide)

Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 -0.116

Electron Affinities 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 -8.846 -0.600 -1.088 -0.204 -0.630 -0.789 -0.211 -0.155   -0.870 -0.310 -0.642 -0.365 -0.288 -0.142 -0.235 -0.256
density functional LSDA -5.589 6.235 -0.829 -0.077 -0.371 -0.477 0.142 0.241 0.126 -0.561   -0.256 0.098   0.418    
SVWN   -0.496     -0.371   0.142                    
BLYP   -0.913 -1.202 -0.500 -0.740 -0.851 -0.178 -0.139   -0.919   -0.642 -0.265        
B1B95 -5.229 5.217 -1.241 -0.539 -0.766 -0.986 -0.455 -0.328 -0.448 -1.053   -0.745 -0.418   -0.184    
B3LYP -5.542 -0.698 -1.024 -0.293 -0.577 -0.696 -0.100 -0.022   -0.769 -0.111 -0.497 -0.164 -0.079 0.079 0.020 0.013
B3PW91   -0.641 -0.999 -0.266 -0.584 -0.701 -0.196 -0.087   -0.778   -0.507 -0.232        
mPW1PW91 -8.984 -0.647 -1.018 -0.274 -0.605 -0.724 -0.212 -0.116   -0.802   -0.530 -0.263        
M06-2X         -0.630                        
PBEPBE   -0.824 -1.153 -0.436 -0.723 -0.833 -0.219 -0.156   -0.904   -0.619 -0.285        
PBE1PBE         -0.649                        
HSEh1PBE         -0.639                        
TPSSh             -0.132                    
Moller Plesset perturbation MP2   -0.941 -1.144 -0.500 -0.632 -0.925 -0.307 -0.267   -0.940 -0.549 -0.897     -0.215    
MP2=FULL   -0.944 -1.149 -0.511 -0.636 -0.942 -0.325 -0.260   -0.979   -0.910          
MP3         -0.723                        
MP3=FULL         -0.732   -0.427                    
MP4   -1.066     -0.774               -0.604        
B2PLYP         -0.697               -0.365        
Configuration interaction CID   -1.062 -1.260 -0.610 -0.745     -0.376                  
CISD   -1.065 -1.270 -0.612 -0.755     -0.384                  
Quadratic configuration interaction QCISD   -1.075 -1.290 -0.619 -0.767 -1.040 -0.440 -0.398   -1.032   -1.005 -0.590        
QCISD(T)         -0.786                        
Coupled Cluster CCD   -1.072 -1.279 -0.618 -0.756 -1.035 -0.431 -0.393   -1.030   -1.014          
CCSD         -0.765                        
CCSD(T)         -0.785             -1.029 -0.584   -0.285 -0.323  

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.213   0.233   -0.086 0.311
density functional B3LYP 0.037   0.262   -0.194 0.228
Moller Plesset perturbation MP2 -0.035   -0.018   -0.472 0.076
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.