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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HO2 (Hydroperoxy radical)

Experimental Electron Affinity is 1.078 ± 0.006 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 PM3  
PM6  
composite G4 1.137
CBS-Q 1.146

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -7.030 -1.586 -1.586 -0.447 -1.183 -1.187 -0.429 -1.056 -1.043 -1.312 -1.265 -0.924 -0.751 -0.464 -0.531 -0.554
ROHF   -1.487 -1.487 -0.351 -1.026 -1.030 -0.264 -0.897     -1.109 -0.737        
density functional LSDA -5.984 -0.840 -0.840 0.510 0.036 0.051 1.486 0.446 0.477 -0.012 -0.081 0.775   1.513    
BLYP -6.288 -1.524 -1.524 -0.125 -0.557 -0.544 0.985 -0.167 -0.141 -0.621 -0.680 0.178        
B1B95 -6.348 -1.221 -1.221 -0.008 -0.442 -0.537 0.621 -0.268 -0.241 -0.616 -0.643 0.106   0.740    
B3LYP -6.215 -1.085 -1.085 0.226 -0.289 -0.279 1.028 0.042 0.065 -0.366 -0.403 0.335 0.616 1.036 1.035 1.021
B3LYPultrafine         -0.289                   1.035  
B3PW91 -6.258 -1.029 -1.029 0.219 -0.324 -0.314 0.862 -0.019 0.006 -0.399 -0.422 0.235        
mPW1PW91 -6.298 -0.990 -1.019 0.202 -0.336 -0.328 0.825 -0.049 -0.050 -0.443 -0.429 0.192        
PBEPBE -6.351 -1.416 -1.416 -0.083 -0.563 -0.549 0.880 -0.207 -0.179 -0.623 -0.663 0.111        
TPSSh             2.952                  
Moller Plesset perturbation MP2 -7.265 -1.251 -1.251 0.227 -0.226 -0.193 1.058 -0.138 -0.070 -0.123 -0.422 0.484   1.206 1.294  
MP2=FULL   -1.250     -0.099 -0.193 1.058 -0.137 -0.069   -0.420          
MP3         -0.328                      
MP3=FULL         2.132   3.079                  
MP4   -1.291     -0.338             0.376        
B2PLYP                       2.462        
Configuration interaction CID         -0.468     -0.403                
CISD   -1.410     -0.523                      
Quadratic configuration interaction QCISD   -1.570     -0.487 -0.457 0.715 -0.386 -0.329   -0.650 0.153        
QCISD(T)         -0.442           9.536 13.227        
Coupled Cluster CCD         -0.315     -0.244     -0.497          
CCSD         9.059                      
CCSD(T)         -0.546             0.246        

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.179 -0.775 -0.157 -0.730 -0.255 -0.253
density functional B3LYP 0.680 0.258 0.750 0.359 0.588 0.582
Moller Plesset perturbation MP2 0.730 0.369 0.842 0.484 0.662 0.668
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.