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Release 17bSeptember 2015
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA -4.024 0.984 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  
SVWN   0.813     1.888 1.888 2.882 2.211 2.211 2.014   1.805 2.427   2.953 2.921  
BLYP -4.624 0.075 0.184 1.241 1.092 1.092 2.182 1.439 1.439 1.177 1.890 1.010 1.644        
B1B95 -4.113 0.569 0.569 1.597 1.367 1.367 2.187 1.599 1.599 1.417 1.953 1.304 1.745   2.234 2.172  
B3LYP -4.155 0.503 0.589 1.644 1.433 1.433 2.365 1.727 1.727 1.483 2.120 1.361 1.891 2.109 2.416 2.365 2.356
B3LYPultrafine         1.431             1.358 1.889   2.414 2.364  
B3PW91 -4.119 0.590 0.685 1.692 1.483 1.483 2.305 1.725 1.725 1.537 2.081 1.419 1.877        
mPW1PW91 -4.113 0.594 0.685 1.688 1.467 1.467 2.281 1.696 1.696 1.513 2.044 1.405 1.842   2.329 2.260  
M06-2X -3.927 0.811 1.702 1.928 1.702 1.702 2.448 1.950 1.950 1.729 2.285 1.643 2.104   2.481 2.482  
PBEPBE -4.553 0.229 0.355 1.367 1.219 1.219 2.219 1.509 1.509 1.313 1.935 1.145 1.708   2.286 2.239  
PBEPBEultrafine         1.216             1.142 1.706   2.284 2.238  
PBE1PBE -4.202 0.632 0.632 1.643 1.424 1.424 2.248 1.653 1.653 1.473 2.012 1.361 1.805   2.298 2.236  
HSEh1PBE -4.201 0.530 0.620 1.633 1.416 1.416   1.653 1.653 1.466 2.019 1.350 1.806   2.299 2.237  
TPSSh                   1.412              
wB97X-D     0.739   1.522       1.730       1.869     2.288  
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 -4.875 0.226 0.519 1.552 1.606 1.606 2.527 1.664 1.664 1.881 2.164 1.415     2.708    
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     2.706 2.801  
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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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             1.102 1.729   2.219 2.251  
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     2.346  
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 0.312   0.315   0.153 0.291
density functional B3LYP 2.096   2.126   1.989 2.112
Moller Plesset perturbation MP2 2.052   2.107   1.917 1.991
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.