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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
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 BLYP -4.624 0.075 0.184 1.241 1.092 1.092 2.182 1.439 1.439 1.177   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   1.304 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                     2.364  
B3PW91 -4.119 0.590 0.685 1.692 1.483 1.483 2.305 1.725 1.725 1.537   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   1.405 1.842   2.329 2.260  
PBEPBE -4.553 0.229 0.355 1.367 1.219 1.219 2.219 1.509 1.509 1.313   1.145 1.708   2.286 2.239  
PBE1PBE         1.424                        
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   1.414     2.706    
MP3         1.435                        
MP4   0.251     1.428       1.522       1.980        
Configuration interaction CID   0.192 0.364 1.433 1.299     1.359                  
CISD   0.077 0.286 1.279 1.234     1.311                  
Quadratic configuration interaction QCISD   -0.027 0.218 1.156 1.213 1.213 2.045 1.295 1.295 1.429   1.057 1.688   2.193 2.232  
QCISD(T)         1.246             1.081 1.759        
Coupled Cluster CCD   0.217 0.429 1.490 1.431 1.431 2.231 1.487 1.487 1.649   1.257 1.909   2.371 2.430  
CCSD         1.264             1.104 1.737        
CCSD(T)         1.263             1.099 1.773 2.157 2.288 2.360 2.430
CCSD(T)=FULL         1.258             1.097 1.766     2.346  

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.