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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 PM6  
composite 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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
ROHF   -0.795 -0.795   -0.997 -0.997 0.031 -0.260                    
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
SVWN   0.645     0.503   1.556                      
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                
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         0.002                          
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         -0.015                          
TPSSh             0.998                      
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   -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                          
Configuration interaction CID         -0.352     0.368                    
CISD         -0.359                          
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

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 0.033 -0.218 0.095 -0.107 -0.030 0.309
density functional B3LYP 0.960 0.750 1.034 0.860 0.948 1.315
Moller Plesset perturbation MP2 0.451 0.417 0.568 0.547 0.365 0.803
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.