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Calculated Electron Affininty for B2 (Boron diatomic)

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Experimental Electron Affinity is 1.3 ± 0.4 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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 1.560

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     2.733           2.204       2.100 3.536
density functional BLYP     0.947                   1.787  
B1B95                         2.009  
B3LYP                 2.229       2.124  
B3LYPultrafine                       1.439    
B3PW91                         2.166  
mPW1PW91                         2.169  
M06-2X   1.825 1.458                      
PBEPBE                         1.926  
PBE1PBE     1.433                      
HSEh1PBE 1.313   1.408               1.745      
TPSSh     1.333 2.138     1.396       2.029      
wB97X-D   1.963 1.585 2.411   2.172     2.401 2.411 2.294 3.924    
B97D3 1.521   1.140 2.017   1.745   2.052 1.999   1.876 2.041    
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     2.848   3.547       1.874       1.917  
MP2=FULL                         1.922  
MP3=FULL     3.006 3.902                    
MP4                     1.776      
B2PLYP     1.057               1.915      
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         1.821  
Coupled Cluster CCSD(T)                         1.736  
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 cc-pV(T+d)Z 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                 3.483
density functional B3LYP                 2.225
PBEPBE                 2.027
Moller Plesset perturbation MP2                 3.865
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.