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Calculated Electron Affininty for Ne (Neon atom)

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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 -4.386

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     -46.264           -21.402       -1.692
density functional BLYP     -43.550                    
B3LYP                 -19.751        
B3LYPultrafine                       -5.647  
M06-2X   -67.847                      
PBE1PBE     -44.043                    
TPSSh     -44.008 -7.110     -16.686       -27.485    
wB97X-D   -68.433 -43.951 -7.261   -35.409     -19.973 -7.261 -27.559 -6.060  
B97D3 -67.414   -43.251 -7.268   -34.843   -6.994 -19.601   -27.071 -6.106  
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     -46.307   -37.551       -20.914        
MP2=FULL                       -6.130  
MP3       -46.488                  
MP3=FULL     -46.093 -7.487                  
MP4                       -6.090  
B2PLYP                     -28.081    
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                 -21.402
density functional B3LYP                 -19.751
PBEPBE                 -19.667
Moller Plesset perturbation MP2                 -20.745
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.