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

Calculated Electron Affininty for BF3 (Borane, trifluoro-)

Experimental Electron Affinity is 2.65 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 PM6  
composite CBS-Q -2.044
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -8.050 -3.548 -3.548 -2.557 -3.996 -3.996 -1.868 -3.505 -3.505 -4.128 -3.479 -4.417 -1.430 -1.265
density functional LSDA -8.111 -2.846 -2.846 -1.912 -2.819 -2.819 -0.183 -2.144 -2.144 -2.835 -2.336 -1.888 -0.145  
BLYP -8.428 -3.381 -3.381 -2.418 -3.319 -3.319 -0.693 -2.625 -2.625 -3.354 -2.820 -2.394    
B1B95 -8.097 -3.244 -3.244 -2.295 -3.237 -3.353 -0.892 -2.784 -2.784 -3.416 -2.884 -2.477 -0.966  
B3LYP -7.993 -3.116 -3.116 -2.161 -3.191 -3.191 -0.677 -2.565 -2.565 -3.254   -2.382 -0.633 -0.806
B3LYPultrafine         -3.191                  
B3PW91 -7.931 -3.032 -3.032 -2.077 -3.120 -3.120 -0.784 -2.554 -2.554 -3.185 -2.661 -2.395    
mPW1PW91 -7.896 -2.975 -3.025 -2.073 -3.101 -3.101 -0.752 -2.548 -2.591 -3.217 -2.634 -2.400    
PBEPBE -8.376 -3.218   -2.268 -3.178 -3.178 -0.636 -2.546 -2.546 -3.207 -2.691 -2.325    
Moller Plesset perturbation MP2FC -8.964 -3.902 -3.902 -2.741 -3.758 -3.758 -1.794 -3.293 -3.293   -3.362   -1.354  
MP2FU   -3.901     -3.774 -3.774 -1.795 -3.293 -3.293   -3.367      
MP3         -3.676                  
MP4         -3.726                  
Configuration interaction CID         -3.768                  
CISD         -3.775                  
Quadratic configuration interaction QCISD   -3.762     -3.672 -3.672 -1.776 -3.221 -3.221          
Coupled Cluster CCD         -3.668                  
CCSD         -3.665                  
CCSD(T)         -3.678           -3.262   -1.335  
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       -3.698 -1.865 -1.866
density functional B3LYP -1.329 -2.263 -1.311 -2.179 -1.273 -1.289
Moller Plesset perturbation MP2FC -1.896 -3.187 -1.874 -3.216 -1.863 -1.870
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.