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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BF (Boron monofluoride)

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.
Electron Affinities in eV
Methods with predefined basis sets
composite G2 -0.950
G3 -0.883
G3B3 -0.868
G4 -0.550
CBS-Q -0.980
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -8.417 -2.340 -2.340 -2.064 -2.680 -2.680 -1.268 -1.995 -1.995 -2.658   -1.612 -1.975 -1.814 -1.657 -1.086 -1.048 -0.972 -1.814 -0.374
density functional BLYP -8.235 -2.204 -2.204 -1.973 -2.390 -2.390 -0.559 -1.573 -1.573 -2.335     -1.682 -1.294         -1.294  
B1B95 -8.114 -2.054 -2.054 -1.806 -2.308 -2.308 -0.677 -1.559 -1.559 -2.266     -1.620 -1.333 -1.148 -0.521 -0.524 -0.477 -1.333  
B3LYP -7.955 -1.954 -1.954 -1.722 -2.192 -2.192 -0.521 -1.415 -1.415 -2.150   -0.906 -1.495 -1.172 -0.983 -0.384 -0.397 -0.358 -1.172  
B3LYPultrafine         -2.192                       -0.397      
B3PW91 -7.897 -1.821 -1.821 -1.604 -2.077 -2.077 -0.527 -1.334 -1.334 -2.035     -1.399 -1.120         -1.120  
mPW1PW91 -7.894 -1.822 -1.822 -1.604 -2.087 -2.087 -0.558 -1.355 -1.355 -2.047     -1.409 -1.144         -1.122  
M06-2X     -2.065   -2.391           -0.818                  
PBEPBE -8.151 -1.991 -1.991 -1.776 -2.196 -2.196 -0.458 -1.413 -1.413 -2.139     -1.495 -1.152 -0.955     -0.265 -1.152  
PBE1PBE         -2.126                              
HSEh1PBE   -1.870     -2.129   -0.559             -1.166            
TPSSh         -2.078   -0.568     -2.024       -1.135            
wB97X-D     -1.913   -2.185   -0.690   -1.454     -1.004 -0.617 -1.257     -0.616      
B97D3   -2.042     -2.270   -0.645   -1.507   -0.702 -1.001   -1.278     -0.488     0.032
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -9.135 -2.657 -2.657 -2.317 -2.687 -2.687 -1.066 -1.936 -1.936 -2.498   -1.448 -1.951 -1.544 -1.311 -0.811 -0.818 -0.788 -1.544  
MP2=FULL -9.140 -2.659 -2.659 -2.319 -2.694 -2.694 -1.070 -1.936 -1.936 -2.515     -1.954 -1.559 -1.318     -0.795 -1.559  
MP3         -2.660                              
MP3=FULL         -2.667   -1.069                          
MP4   -2.749     -2.739       -1.957         -1.515            
B2PLYP         -2.432                 -1.379            
B2PLYP=FULLultrafine         -2.434               -1.720 -1.383     -0.629      
Configuration interaction CID   -2.610 -2.610 -2.286 -2.676     -1.928                        
CISD   -2.632 -2.632 -2.307 -2.684     -1.933                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -2.689 -2.689 -2.362 -2.706 -2.706 -1.079 -1.933 -1.933 -2.457     -1.938 -1.521         -1.521  
QCISD(T)         -2.723               -1.953 -1.510   -0.766 -0.752      
Coupled Cluster CCD   -2.655 -2.655 -2.327 -2.696 -2.696 -1.095 -1.930 -1.930 -2.466     -1.936 -1.532   -0.818 -0.830      
CCSD(T)                         -1.952 -1.511 -1.271 -0.770 -0.756 -0.717 -1.511  
CCSD(T)=FULL         -2.728                   -1.274     -0.721    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 -1.211 -1.787 -1.171 -1.707 -1.161 -1.154     -1.622
density functional B3LYP -0.733 -1.176 -0.680 -1.087 -0.689 -0.700     -0.934
PBEPBE                 -0.908
Moller Plesset perturbation MP2 -1.313 -1.728 -1.244 -1.622 -1.280 -1.272     -1.312
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.