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Calculated Electron Affininty for BC (boron monocarbide)

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Experimental Electron Affinity is 2.4 ± 0.3 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

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     -0.252           0.473       0.531
density functional BLYP     1.011                    
B3LYP                 2.021        
B3LYPultrafine                       2.107  
M06-2X   1.165 0.916                    
PBE1PBE     1.122                    
HSEh1PBE 2.503   1.109               3.010    
TPSSh     1.072 1.865     1.112       1.751    
wB97X-D   1.322 1.081 1.899   1.622     1.866 1.899 1.758 1.921  
B97D3 1.314   1.071 1.974   1.651   2.017 1.918   1.811 2.005  
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     0.420   1.075       1.348        
MP2=FULL                       1.746  
MP3=FULL     0.365 1.281                  
MP4                     1.461    
B2PLYP     1.793                    
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                 0.467
density functional B3LYP                 2.020
PBEPBE                 2.032
Moller Plesset perturbation MP2                 1.554
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.