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Calculated Electron Affininty for BrCl (Bromine monochloride)

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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
composite G3B3 2.534
G4 2.480

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     2.216           2.397       2.272
density functional BLYP     2.354                    
B3LYP                 2.924        
B3LYPultrafine                       2.869  
M06-2X   2.162 2.457                    
PBE1PBE     2.460                    
HSEh1PBE 2.885   2.474 2.832             2.548    
TPSSh     2.485 2.836     2.264       2.570    
wB97X-D   2.238 2.492 2.838   2.908     2.763 -64.302 2.547 2.654  
B97D3 2.791   2.517 2.955   3.008   2.806 2.878   2.691 2.830  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     2.055   2.387       2.293        
MP3=FULL     2.038 2.416                  
B2PLYP     2.333               2.483    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 2.173
density functional B3LYP                 2.700
PBEPBE                 2.474
Moller Plesset perturbation MP2                 2.233
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.