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Calculated Electron Affininty for B (Boron atom)

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Experimental Electron Affinity is 0.279743 ± 0.000044 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G1 0.193
G2MP2 0.102
G4 0.246

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 daug-cc-pVTZ
hartree fock HF     -1.778           -0.467         -0.305
density functional BLYP     -1.275                      
B3LYP             -1.030   0.168          
B3LYPultrafine                         0.458  
M06-2X   -0.946                        
PBE1PBE     -0.948                      
TPSSh     -1.001 0.356     -0.953       0.020      
wB97X-D   -0.704 -1.017 0.312   -0.269     0.128 0.312 -0.039   0.346  
B97D3 -0.819   -1.121 0.274   -0.347   0.292 0.104   -0.101   0.343  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2     -1.441   -0.576       -0.217          
MP2=FULL                         0.212  
MP3       -1.597                    
MP3=FULL     -1.472 -0.045                    
MP4                         0.279  
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 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                 -0.462
density functional B3LYP                 0.169
PBEPBE                 0.266
Moller Plesset perturbation MP2                 -0.032
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.