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Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BeF (Beryllium 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 PM3  
composite G2 1.236
G3 1.216
G4 1.248
CBS-Q 1.142
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 -4.824 -0.805 -0.805 -0.764 -1.004 -1.004 0.026 -0.266 -0.266 -0.975   0.116 -0.288 -0.168 -0.099   0.025 0.021 -0.168 0.027
ROHF   -0.795 -0.795   -0.997 -0.997 0.031 -0.260         -0.288 -0.168            
density functional LSDA -3.299 0.645 0.645 0.675 0.503 0.503 1.556 1.221 1.221 0.583     1.174 1.352   1.597     1.352  
BLYP -3.858 0.059 0.059 0.066 -0.102 -0.102 1.017 0.602 0.602 -0.017     0.565              
B1B95 -3.739 0.012 0.012 0.058 -0.077 -0.117 0.859 0.536 0.536 -0.073     0.520              
B3LYP -3.666 0.218 0.218 0.236 0.052 0.052 1.101 0.745 0.745 0.125   1.142 0.716 0.881 0.949   1.094 1.090 0.881  
B3LYPultrafine         0.052                       1.094      
B3PW91 -3.695 0.179 0.179 0.211 0.025 0.025 0.966 0.688 0.688 0.080     0.665 0.794            
mPW1PW91 -3.733 0.177 0.152 0.180 0.018 0.018 0.962 0.681 0.658 0.044       0.762   0.992     0.762  
M06-2X     0.074   0.002           1.003                  
PBEPBE -3.803 0.142 0.142 0.158 -0.006 -0.006 1.030 0.671 0.671 0.057     0.643 0.804   1.073     0.804  
PBEPBEultrafine         -0.006                              
PBE1PBE         -0.011                              
HSEh1PBE   0.141     -0.015   0.957             0.770            
TPSSh         0.057   0.998     0.109       0.824            
wB97X-D     0.175   0.059   1.037   0.739     1.094 1.037 0.849     1.034      
B97D3   0.380     0.239   1.333   0.983   1.324 1.317   1.113     1.337     1.344
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 -4.742 -0.503 -0.503 -0.396 -0.425 -0.425 0.692 0.339 0.339 -0.216   0.629 0.285 0.563 0.669 0.797 0.814 0.832 0.563  
MP2=FULL -4.738 -0.498     -0.427 -0.427 0.690 0.344 0.344           0.669 0.794        
MP3         -0.231                              
MP3=FULL         -0.237   0.851                          
MP4         -0.171                 0.798            
B2PLYP         -0.131                              
B2PLYP=FULLultrafine         -0.132               0.552 0.748     0.970      
Configuration interaction CID         -0.352     0.368                        
CISD         -0.359                              
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   -0.271     -0.143 -0.143 0.947 0.612 0.612       0.579 0.801         0.801  
QCISD(T)         -0.114                              
Coupled Cluster CCD         -0.136     0.611         0.586              
CCSD         -0.132                              
CCSD(T)         -0.109               0.604 0.837   1.098 1.072   0.837  
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 0.033 -0.218 0.095 -0.107 -0.030 0.309     -0.020
density functional B3LYP 0.960 0.750 1.034 0.860 0.948 1.315     1.035
PBEPBE                 0.956
Moller Plesset perturbation MP2 0.451 0.417 0.568 0.547 0.365 0.803     0.662
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.