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Calculated Electron Affininty for BH (Boron monohydride)

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Experimental Electron Affinity is 0.3 ± 0.25 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 0.143

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 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         -1.532           -0.584         -0.676 0.193
density functional LSDA -5.780     -0.411 -0.449   0.336                 0.573  
BLYP         -1.138                     -0.125  
B1B95                               -0.207  
B3LYP                     0.131         -0.006  
B3PW91                               0.077  
mPW1PW91                               0.069  
M06-2X     -0.963   -1.205                        
PBEPBE                               0.072  
PBE1PBE         -0.849                        
HSEh1PBE   -0.615     -0.859 0.314             0.041        
TPSSh         -0.850 0.265     -0.800       0.009        
wB97X-D     -0.696   -0.960 0.201   -0.285     0.053 0.190 -0.088   0.248    
B97D3   -0.795     -1.033 0.194   -0.330   1.740 0.030   -0.121   0.275    
STO-3G 3-21G 3-21G* 6-31G 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         -1.451   -0.666       -0.338         -0.302  
MP2=FULL                           0.023      
MP3=FULL         -1.485 -0.213                      
MP4                         -0.287        
B2PLYP         -1.204                        
STO-3G 3-21G 3-21G* 6-31G 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                               -0.367  
QCISD(T)                               -0.330  
Coupled Cluster CCD                               -0.380  
CCSD(T)                               -0.331  
STO-3G 3-21G 3-21G* 6-31G 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                 -0.018
density functional B3LYP                 1.433
PBEPBE                 1.320
Moller Plesset perturbation MP2                 0.997
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.