National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BrCl (Bromine monochloride)

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 2.534
G4 2.480

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -6.103 2.731 1.970 3.052 2.216 2.216 2.482 2.543 2.543 1.969 2.397 2.271 2.181 2.564 2.275
density functional LSDA -1.097 13.010 2.394 3.404 2.699 2.699 3.145 3.253 3.253 2.457   2.723 2.876 3.186  
SVWN   3.080     2.699   3.145       3.107        
BLYP   2.529 2.022 2.878 2.354 2.354 2.883 2.911 2.911 2.167   2.360 2.586    
B1B95 -1.284 11.648 2.063 3.042 2.434 2.329 2.701 2.773 2.773 2.089   2.378 2.458 2.815 2.581
B3LYP -1.244 2.846 2.261 3.181 2.567 2.567 3.006 3.067 3.067 2.359 2.924 2.590 2.726 3.051 2.866
B3LYPultrafine                             2.869
B3PW91   2.932 2.278 3.226 2.537 2.537 2.881 2.961 2.961 2.307   2.587 2.612    
mPW1PW91 -5.937 2.933 2.254 3.224 2.508 2.508 2.855 2.919 2.919 2.272   2.562 2.568    
M06-2X     2.457   2.457                    
PBEPBE   2.674 2.068 2.991 2.360 2.360 2.813 2.853 2.853 2.141   2.391 2.501    
PBE1PBE         2.460                    
HSEh1PBE   2.881     2.473   2.832           2.547    
TPSSh         2.485   2.836     2.261     2.570    
wB97X-D     2.236   2.494   2.839   2.911   2.764 2.839 2.548   2.654
B97D3   2.785     2.513       3.005           2.828
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   2.268 1.726 2.642 2.055 2.055 2.438 2.387 2.387 1.989 2.293 2.104 2.231 2.726 2.467
MP2=FULL   2.264 1.718 2.632 2.041 2.041 2.424 2.381 2.381 1.955   2.097 2.188    
MP3         2.051                    
MP3=FULL         2.038   2.416                
MP4   2.156     1.984                    
B2PLYP         2.333               2.483    
Configuration interaction CID   2.231 1.757 2.602 2.070     2.385              
CISD   2.213 1.753 2.586 2.065     2.382              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   2.163 1.709 2.546 2.041 2.041 2.431 2.363 2.363 2.015   2.074 2.257    
QCISD(T)         1.983                    
Coupled Cluster CCD   2.185 1.710 2.567 2.044 2.044 2.420 2.364 2.364 2.018   2.085      
CCSD         2.044                    
CCSD(T)                       2.004 2.220 2.696 2.479
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 aug-cc-pVDZ aug-cc-pVTZ

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 3.185   3.190   3.018 3.057
density functional B3LYP 3.441   3.435   3.224 3.366
Moller Plesset perturbation MP2 2.812   2.844   2.490 2.636
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.