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Calculated Electron Affininty for ZnF (Zinc monofluoride)

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Experimental Electron Affinity is 1.974 ± 0.008 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.
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Electron Affinities in eV
Methods with predefined basis sets

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     0.311           0.484       0.750
density functional BLYP     1.200                    
B3LYP             1.324   1.726        
B3LYPultrafine                       2.057  
M06-2X   1.013                      
PBE1PBE     1.175                    
TPSSh     1.099 1.835     1.067       1.597    
wB97X-D   0.925 1.361 2.122   1.146     1.739 -6.143 1.921 2.072  
B97D3 1.115   1.481 2.218   1.001   2.132 1.748   1.944 2.124  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     0.815   0.447       1.040        
MP3=FULL     0.918 1.688                  
B2PLYP                     1.670    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 0.629
density functional B3LYP                 1.909
PBEPBE                 1.795
Moller Plesset perturbation MP2                 1.466
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.