return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for BF (Boron monofluoride)

18 06 04 13 53
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 G4 -0.550

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     -2.680           -1.612       -1.814 -0.374
density functional BLYP     -2.390                   -1.294  
B1B95                         -1.333  
B3LYP                 -0.906       -1.172  
B3LYPultrafine                       -0.397    
B3PW91                         -1.120  
mPW1PW91                         -1.122  
M06-2X   -2.065 -2.391                      
PBEPBE                         -1.152  
PBE1PBE     -2.126                      
HSEh1PBE -1.870   -2.129 -0.559             -1.166      
TPSSh     -2.078 -0.568     -2.024       -1.135      
wB97X-D   -1.913 -2.185 -0.690   -1.454     -1.004 -0.617 -1.257 -0.616    
B97D3 -2.042   -2.270 -0.645   -1.507   -0.702 -1.001   -1.278 -0.488    
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     -2.687   -1.936       -1.448       -1.544  
MP2=FULL                         -1.559  
MP3=FULL     -2.667 -1.069                    
MP4                     -1.515      
B2PLYP     -2.432               -1.379      
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                         -1.521  
Coupled Cluster CCSD(T)                         -1.511  
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                 -1.622
density functional B3LYP                 -0.934
PBEPBE                 -0.908
Moller Plesset perturbation MP2                 -1.312
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.