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Calculated Electron Affininty for BH3 (boron trihydride)

Experimental Electron Affinity is 0.038 ± 0.015 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** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF     -1.473 -0.709                 -0.651 -0.643 -0.621
density functional LSDA -0.078 -0.078   0.761 0.400 0.409       0.269 0.553   0.846 0.846  
BLYP       0.061   -0.367         -0.222        
B1B95       -0.016             -0.267   0.049    
B3LYP     -0.857 0.105       -0.046 -0.042   -0.128 -0.042 0.195 0.196 0.206
B3PW91       0.153             -0.037        
mPW1PW91       0.146             -0.044        
M06-2X   -0.788                          
PBEPBE       0.248   -0.132     0.094 -0.242 0.007        
TPSSh       0.054             -0.140        
wB97X-D       -0.060       -0.168   -0.060 -0.242     0.006  
B97D3       -0.059   -0.342 -0.009       -0.226     0.062  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2     -1.234 -0.335       -0.417 -0.263   -0.334 -0.228 -0.100 -0.095 -0.127
MP2=FULL       -0.333             -0.333 -0.226     -0.134
MP3=FULL       -0.336                      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD       -0.326             -0.321        
QCISD(T)                     -0.272   -0.032 0.002  
Coupled Cluster CCD       -0.352             -0.339   -0.107 -0.117  
CCSD(T)                     -0.273   -0.033 -0.000  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF                 -0.929 -0.922
density functional B3LYP         -0.421 -0.457 -0.201 -0.231 -0.222 -0.225
Moller Plesset perturbation MP2                 -0.681 -0.674
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.