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Calculated Electron Affininty for CH3O (Methoxy radical)

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Experimental Electron Affinity is 1.572 ± 0.004 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
composite G4 1.605

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF   -1.767 -1.767   -0.934 -0.929 -0.330 -0.789   -0.957 -0.307 -0.484 -0.917 -0.584 -0.273   -0.308
density functional LSDA -3.858     1.409 1.439     1.773                  
BLYP   -0.041   0.512 0.563 0.568 1.450 0.914           1.138      
B3LYP   -0.023 -0.023 0.570 0.655 0.658 1.460 0.940   0.638   1.297 0.739 1.176 1.557    
B3LYPultrafine                               1.546  
B3PW91   0.056 0.056 0.608 0.736 0.700 1.405 0.934   0.684     0.763 1.146      
mPW1PW91   -0.001     0.643 0.644 1.352 0.873         0.704 1.081      
M06-2X     0.028   0.705                        
PBE1PBE         0.583                        
HSEh1PBE   -0.077     0.579   1.313             1.036      
TPSSh         0.565   1.293     0.542       1.014      
wB97X-D     -0.042   0.660   1.399   0.902     1.221 1.399 1.098   1.435  
B97D3   0.145     0.719   1.482   1.006   1.514 1.320   1.197   1.574  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -0.646 -0.646 0.176 0.495 0.568 1.447 0.694   0.736   1.219 0.645 1.321 1.741    
MP2=FULL   -0.645     0.499 0.568 1.447 0.697         0.644        
MP3=FULL         0.168   1.007                    
B2PLYP         0.502                 1.114      
Configuration interaction CID         0.008     0.159                  
CISD         0.003                        
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.808       0.293 1.074 0.336 0.467       0.351        
Coupled Cluster CCD         0.185     0.354                  
CCSD         0.170                        
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 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 -0.836 -0.720 -0.678 -0.561         -0.461
density functional B3LYP 0.693 0.741   1.038   0.707     1.307
PBEPBE                 1.341
Moller Plesset perturbation MP2 0.473 0.766   1.015 0.459 0.466     1.494
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.