National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BrO (Bromine monoxide)

Experimental Electron Affinity is 2.353 ± 0.006 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 2.517
G3 2.487
G3B3 2.459
G4 2.497
CBS-Q 2.476

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -4.728 -0.470 -0.098 0.188 0.567 0.567 1.139 0.714 0.714 0.519   0.924 0.523 0.744 0.899 1.135 1.047 1.035 1.043
density functional LSDA -4.024   0.984 2.016 1.888 1.888 2.882 2.211 2.211 2.014   2.642 1.805 2.427   2.953 2.921    
BLYP -4.626 0.074 0.182 1.242 1.089 1.089 2.179 1.437 1.437 1.173   1.888 1.008 1.642          
B1B95 -4.116   0.567 1.596 1.365 1.365 2.185 1.596 1.596 1.414   1.951 1.302 1.744   2.232 2.170    
B3LYP -4.157 0.502 0.587 1.643 1.431 1.431 2.363 1.725 1.725 1.480   2.118 1.359 1.890 2.107 2.414 2.364 2.353  
B3LYPultrafine         1.431               1.358 1.889   2.414 2.364    
B3PW91 -4.121 0.589 0.683 1.691 1.481 1.481 2.302 1.722 1.722 1.534   2.079 1.417 1.875          
mPW1PW91 -4.115 0.593 0.683 1.687 1.465 1.465 2.279 1.694 1.694 1.511   2.042 1.403 1.840   2.327 2.259    
M06-2X -3.971 0.801 0.876 1.928 1.702 1.702 2.447 1.947 1.947 1.728 2.438 2.285 1.645 2.107   2.484 2.486    
PBEPBE -4.554 0.228 0.353 1.367 1.216 1.216 2.216 1.506 1.506 1.310   1.933 1.143 1.706   2.283 2.237    
PBEPBEultrafine         1.216               1.142 1.706   2.284 2.238    
PBE1PBE -4.204   0.631 1.642 1.421 1.421 2.246 1.651 1.651 1.471   2.010 1.359 1.804   2.296 2.234    
HSEh1PBE -4.204 0.528 0.618 1.632 1.413 1.413   1.650 1.650 1.463   2.017 1.348 1.804   2.297 2.235    
TPSSh                   1.409                  
wB97X-D     0.737   1.518   2.333   1.726     2.081 -64.110 1.867     2.286    
B97D3   0.291     1.235   2.189   1.527   2.174 1.927   1.707     2.205   2.210
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.875 0.226 0.519 1.552 1.606 1.606 2.527 1.664 1.664 1.881   2.164 1.415 2.179 2.583 2.708 2.813 2.883  
MP2=FULL -4.874 0.224 0.518 1.544 1.608 1.608 2.530 1.680 1.680 1.872   2.161 1.414 2.174 2.581 2.706 2.801 2.877  
MP3         1.435   2.818                        
MP4   0.251     1.428       1.522     1.976 1.255 1.980   2.539 2.641    
MP4=FULL   0.248     1.424       1.530       1.254 1.975   2.536 2.629    
B2PLYP=FULLultrafine         1.396               1.290 1.858     2.392    
Configuration interaction CID   0.192 0.364 1.433 1.299     1.359                      
CISD   0.077 0.286 1.279 1.234     1.311                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.027 0.218 1.156 1.213 1.213 2.045 1.295 1.295 1.429   1.694 1.057 1.688   2.193 2.232    
QCISD(T)         1.246             1.759 1.081 1.759   2.281 2.353    
Coupled Cluster CCD   0.217 0.429 1.490 1.431 1.431 2.231 1.487 1.487 1.649   1.893 1.257 1.909   2.371 2.430    
CCSD         1.264             1.741 1.104 1.737 2.087 2.224 2.265 2.328  
CCSD=FULL         1.259             1.737 1.102 1.729 2.082 2.219 2.251 2.319  
CCSD(T)         1.263             1.774 1.099 1.773 2.157 2.288 2.360 2.430  
CCSD(T)=FULL         1.258             1.769 1.097 1.766 2.153 2.284 2.346 2.423  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.312   0.315   0.153 0.291     0.868
density functional B3LYP 2.096   2.127   1.989 2.113     2.073
PBEPBE                 1.899
Moller Plesset perturbation MP2 2.052   2.107   1.917 1.990     2.397
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.