National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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 G3B3 -0.096
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       0.161            
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 -0.254  
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
B3LYPultrafine                               0.017  
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   -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   -0.691     -0.639   -0.231           -0.275        
TPSSh         -0.516   -0.132     -0.704     -0.181        
wB97X-D     -1.105   -0.690       -0.320       -0.352     -0.205  
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
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                  
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
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  
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

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.