National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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
composite G4 -0.856
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 -3.620 -1.430 -1.265 -1.120
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 -1.572 -0.145 -0.129 -0.061
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 -2.240 -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 -2.143 -0.633 -0.806 -0.649
B3LYPultrafine         -3.191                   -0.805  
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        
M06-2X     -3.229                          
PBEPBE -8.376 -3.218 -3.218 -2.268 -3.178 -3.178 -0.636 -2.546 -2.546 -3.207 -2.691 -2.325 -2.087     -0.610
TPSSh         -3.180   -0.833     -3.236   -2.448        
wB97X-D     -3.170   -3.282       -2.745     -3.510     -1.074  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -8.964 -3.902 -3.902 -2.741 -3.758 -3.758 -1.794 -3.293 -3.293   -3.362     -1.354    
MP2=FULL -8.965 -3.901 -3.901 -2.741 -3.774 -3.774 -1.795 -3.293 -3.293   -3.367       -1.119  
MP3         -3.676                      
MP3=FULL         -3.694   -1.791                  
MP4   -3.862     -3.726       -3.259              
Configuration interaction CID   -3.707 -3.707 -2.582 -3.768     -3.342                
CISD   -3.728 -3.728 -2.602 -3.775     -3.344                
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -3.762 -3.762 -2.599 -3.672 -3.672 -1.776 -3.221 -3.221              
QCISD(T)         -3.680           -3.264     -1.333    
Coupled Cluster CCD   -3.716 -3.716 -2.555 -3.668 -3.668 -1.788 -3.241 -3.241   -3.264     -1.352    
CCSD         -3.665                      
CCSD(T)         -3.678           -3.262     -1.335    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 MP2 -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.