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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for B2 (Boron diatomic)

Experimental Electron Affinity is 1.3 ± 0.4 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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 1.874
G3 1.946
G3B3 1.970
G4 1.560
CBS-Q 1.923

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -3.358 1.727 1.727 1.428 -0.869 1.380 2.217 1.967 1.967 1.423 2.204 1.942 2.100 2.177 2.224 2.234 2.237 2.100
density functional SVWN   2.091     1.733   2.669                      
BLYP -3.615 1.312 1.312 0.981 0.947 0.947 1.959 1.614 1.614 1.044   1.562 1.787         1.787
B1B95 -2.005 1.598 1.598 1.283 3.042 3.010 3.063 1.834 1.834 1.319   3.589 2.009   2.164 2.161   2.009
B3LYP -1.973 1.691 1.691 1.367 2.286 1.330 2.254 1.970 1.970 1.414 2.229 1.924 2.124 2.206 2.282 2.291 2.294 2.124
B3LYPultrafine         1.330                     1.439    
B3PW91 -3.163 1.834 1.834 1.502 1.456 1.456 2.263 2.051 2.051 1.522   2.012 2.166         2.166
mPW1PW91 -2.007 1.849 1.849 1.520 1.470 1.470 2.276 2.054 2.054 1.532   2.020 2.169         2.169
M06-2X         1.458                          
PBEPBE -3.481 1.541 1.541 1.212 1.167 1.167 2.085 1.781 1.781 1.242   1.744 1.926         1.926
PBE1PBE         1.433                          
HSEh1PBE         1.408                          
TPSSh         1.333   2.138           2.029          
Moller Plesset perturbation MP2 -4.541 1.021 1.021 0.721 0.912 0.912 1.873 1.636 1.636 1.190 1.874 1.630 1.917 2.035 2.040 2.104 2.123 1.917
MP2=FULL -4.547 1.018 1.018 0.717 0.918 0.918 1.879 1.641 1.641 1.197   1.630 1.922 2.047     2.134 1.922
MP3         0.911                          
MP3=FULL         3.006   3.902                      
MP4   0.789     0.732       1.474       1.776          
B2PLYP         1.057               1.915          
Configuration interaction CID   1.016 1.016 0.710 0.983     1.690                    
CISD   0.915 0.915 0.604 0.893     1.606                    
Quadratic configuration interaction QCISD   0.820 0.820 0.509 0.809 0.809 1.735 1.540 1.540 1.115   1.525 1.821         1.821
QCISD(T)         0.675             1.409 1.712   1.825 1.898    
Coupled Cluster CCD   0.960 0.960 0.655 0.943 0.943 1.848 1.666 1.666 1.253   1.653 1.956   2.027 2.110    
CCSD         0.853                          
CCSD(T)                       1.432 1.736 1.846 1.847 1.921 1.933 1.736
CCSD(T)=FULL         0.703                 1.857     1.943  

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.068 1.992 2.167 2.125 2.150 2.157
density functional B3LYP 1.991 1.924 2.092 2.055 2.090 2.081
Moller Plesset perturbation MP2 1.465 1.563 1.566 1.680 1.509 1.513
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.