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Release 17bSeptember 2015
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
semi-empirical PM6  
composite G4 -0.550

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 -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
density functional SVWN   -1.576         -0.024       -0.431              
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 -8.112 -2.098 -2.098 -1.867 -2.308 -2.355 -0.730 -1.613 -1.613 -2.315   -1.672 -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 -0.907 -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 -1.335 -1.335 -2.035   -1.399 -1.120         -1.120
mPW1PW91 -7.894 -1.798 -1.822 -1.604 -2.064 -2.064 -0.536 -1.334 -1.355 -2.047   -1.386 -1.122         -1.122
M06-2X     -2.391   -2.391                          
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         -2.127                          
HSEh1PBE   -1.870     -2.129               -1.166          
TPSSh         -2.078   -0.568     -2.025     -1.135          
wB97X-D     -1.913   -2.185       -1.454       -1.256     -0.615    
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
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     -0.794 -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          
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -2.689 -2.689 -2.361 -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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 -1.211 -1.787 -1.171 -1.707 -1.161 -1.154
density functional B3LYP -0.733 -1.177 -0.680 -1.087 -0.689 -0.700
Moller Plesset perturbation MP2 -1.313 -1.728 -1.244 -1.622 -1.280 -1.272
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.