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Calculated Electron Affininty for CH3OO (methylperoxy radical)

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Experimental Electron Affinity is 1.161 ± 0.005 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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G2 1.275
G3 1.220
G4 1.243
CBS-Q 1.245

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -6.615 -1.262 -1.262 -0.367 -0.914 -0.911 -0.315 -0.769 -0.767 -1.019   -0.480 -0.914 -0.665 -0.534 -0.332 -0.386 -0.389
density functional LSDA -5.400 -0.018 -0.018 0.876 0.584 0.593 1.661 1.058 1.063 0.556     0.682 1.256   1.726    
BLYP -5.642 -0.833 -0.833 0.121 -0.146 -0.140 1.031 0.312 0.317 -0.189     -0.054 0.538        
B1B95             0.849                      
B3LYP -5.714 -0.518 -0.518 0.415 0.071 0.077 1.089 0.447 0.452 0.017   0.872 0.122 0.651   1.127 1.126  
B3LYPultrafine         0.071                       1.126  
B3PW91 -5.746 -0.459 -0.459 0.415 0.054 0.061 0.958 0.392 0.398 -0.002     0.097 0.565        
mPW1PW91 -5.788 -0.471 -0.471 0.393 0.012 0.018 0.906 0.338 0.343 -0.048     0.056 0.504        
M06-2X         0.174                          
PBEPBE -5.722 -0.689 -0.689 0.202 -0.095 -0.090 0.995 0.330 0.335 -0.139     0.003 0.532        
PBE1PBE         -0.037                          
HSEh1PBE   -0.521     -0.029   0.889             0.477        
TPSSh         -0.049   0.882     -0.106       0.473        
wB97X-D     -0.478   0.040   0.957   0.359     0.733 0.957 0.520     0.946  
B97D3   -0.620         0.974   0.345   0.960 0.728   0.521     1.034  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -6.791 -0.790 -0.790 0.347 0.074 0.118   0.243 0.303 0.212   0.815 0.052 0.800   1.312    
MP2=FULL -6.791 -0.789 -0.789 0.349 0.076 0.118 1.131 0.245 0.305 0.211     0.053 0.787        
MP3=FULL         -0.050   0.855                      
MP4   -0.823     -0.043       0.209                  
B2PLYP         -0.042                 0.572        
Configuration interaction CID   -0.903 -0.903 0.144 -0.245     -0.120                    
CISD   -0.972 -0.972 0.082 -0.286     -0.149                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.141 -1.141 -0.026 -0.228 -0.181 0.768 -0.044 0.019 -0.082     -0.203          
QCISD(T)         -0.161                          
Coupled Cluster CCD   -0.824 -0.824 0.285 -0.044 0.002 0.880 0.096 0.156 0.083                
CCSD         -0.182                          
CCSD(T)         -0.159                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ 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 -0.221 -0.639 -0.126 -0.529 -0.263 -0.261     -0.535
density functional B3LYP 0.639 0.381 0.878 0.641 0.600 0.597     0.833
PBEPBE                 0.708
Moller Plesset perturbation MP2 0.672 0.483 0.894 0.693 0.655 0.660      
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.