National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CH3OO (methylperoxy radical)

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
semi-empirical AM1  
PM3  
PM6  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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 -0.535 -0.914 -0.665 -0.534 -0.332 -0.386
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 0.833 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     -0.289   0.174                          
PBEPBE -5.722 -0.689 -0.689 0.202 -0.095 -0.090 0.995 0.330 0.335 -0.139     0.708 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     -0.050   0.974   0.345   0.960       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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -6.791 -0.790 -0.790 0.347 0.074 0.118 1.131 0.243 0.303 0.212   0.815 1.019 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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       -0.058        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -0.221 -0.639 -0.126 -0.529 -0.263 -0.261
density functional B3LYP         0.639 0.381 0.878 0.641 0.600 0.597
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.