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Calculated Electron Affininty for D (Deuterium atom)

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Experimental Electron Affinity is 0.75458 ± 0.000087 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                     -0.331
density functional BLYP     -1.255                
M06-2X   -1.816                  
wB97X-D   -1.632 -1.104 -1.104 0.139   0.134 -1.104 0.140 0.811  
B97D3 -1.560   -1.016 -1.016 0.218 0.218 0.213   0.219 0.941  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 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                 -0.906
density functional B3LYP                 0.205
PBEPBE                 -0.058
Moller Plesset perturbation MP2                 -0.296
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.