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Calculated Electron Affininty for OClO (Chlorine dioxide)

Experimental Electron Affinity is 2.14 ± 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
semi-empirical PM6  
composite G4 2.245

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1.485         2.044      
density functional SVWN               2.519      
BLYP     1.052                
B3LYP             1.226 2.305     2.280
B3LYPultrafine                     2.280
M06-2X   1.777                  
PBE1PBE     1.418                
TPSSh     1.324 2.206     1.076     1.563  
wB97X-D   0.933 1.560 2.414   1.830   2.269 2.414 1.735 2.182
B97D3 1.033   1.148     1.482         1.970
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     0.977   1.140     1.722      
MP3=FULL     1.457 2.287              
B2PLYP                   1.562  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.