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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Br (Bromine atom)

Experimental Electron Affinity is 3.363583 ± 0.000044 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G3B3 3.401
G3MP2 3.420
G4 3.395

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 -2.843 1.523 1.500 2.050 -2.849 1.933 2.486 2.309 2.309 1.870   1.959 2.269 2.354 2.496 2.399 2.394
ROHF   1.525 1.598 2.052 2.028 2.028 2.581 2.406 2.406     2.053 2.402   2.593 2.536  
density functional LSDA -1.251 9.721 3.127 3.578 3.562 3.562 4.311 4.089 4.082 3.557   3.594 4.074   4.280    
BLYP   2.084 2.137 2.641 2.597 2.597 3.447 3.146 3.146 2.553   2.628 3.184        
B1B95   8.359 2.317 2.766 2.796 2.703 3.344 3.154 3.154 2.672   2.780 3.222   3.451    
B3LYP   2.345 2.396 2.888 2.841   3.578 3.335 3.335 2.798 3.390 2.872 3.359 3.470 3.595 3.548 3.543
B3PW91   2.478 2.512 2.988 2.928 2.928 3.548 3.356 3.356 2.879   2.967 3.363        
mPW1PW91 -5.024 2.458 2.488 2.964 2.899 2.899 3.521 3.316 3.316 2.849   2.940 3.320   3.544 3.472  
M06-2X         2.908                        
PBEPBE   2.320 2.352 2.841 2.783 2.783 3.533 3.265 3.265 2.732   2.822 3.287   3.549 3.495  
TPSSh         2.880   3.509           3.311        
Moller Plesset perturbation MP2 -2.843 1.729 2.152 2.301 2.639 2.639 3.261 2.909 2.909 2.740 3.034 2.595 3.224   3.401 3.487  
MP2=FULL -2.843 1.728 2.152 2.296 2.656 2.656 3.278 2.935 2.935 2.768   2.597 3.220   3.401 3.485  
MP3         2.576   2.576                    
MP3=FULL         2.578   3.193                    
MP4   1.748     2.557       2.862       3.305     3.595  
B2PLYP                         3.244        
Configuration interaction CID         2.495                        
CISD         2.486                        
Quadratic configuration interaction QCISD   1.749 2.026 2.326 2.530 2.530 3.147 2.807 2.807 2.633   2.472 3.083   3.276 3.316  
QCISD(T)         2.528             2.471 3.125        
Coupled Cluster CCD   1.749 2.036 2.327 2.541 2.541 3.153 2.814 2.814 2.645   2.482 3.095   3.279 3.327  
CCSD         2.531             2.473 3.084        
CCSD(T)         2.529             2.472 3.126   3.312 3.395  

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 2.334   2.334   1.974 2.463
density functional B3LYP 3.300   3.300   2.903 3.538
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.