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Calculated Electron Affininty for BN (boron nitride)

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Experimental Electron Affinity is 3.16 ± 0.005 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 3.187

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     0.845           1.456         1.324 1.449
ROHF     0.572                        
density functional BLYP     2.116                     2.844  
B1B95                           2.781  
B3LYP                 2.973         2.860  
B3LYPultrafine                         3.041    
B3PW91                           2.825  
mPW1PW91                           2.747  
M06-2X   2.269 2.156                        
PBEPBE                           2.949  
PBE1PBE     2.176                        
HSEh1PBE 2.298   2.163               2.745        
TPSSh     2.166 2.889     2.175       2.736        
wB97X-D   2.325 2.195 2.927   2.649     2.884 2.927 2.768   2.927    
B97D3 2.346   2.222 3.030   2.725   3.054 2.982   2.869   3.045    
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     1.646   2.160       2.407         2.478  
MP2=FULL                           2.520  
MP3=FULL     1.479 2.221                      
MP4                     2.499        
B2PLYP     2.164               2.882        
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                           2.680  
QCISD(T)                           9.771  
Coupled Cluster CCD                           2.260  
CCSD(T)                           2.787  
CCSD(T)=FULL                       2.893 3.045    
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-pVDZ 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                 1.403
density functional B3LYP                 2.963
PBEPBE                 3.053
Moller Plesset perturbation MP2                 2.597
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.