National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
composite G2 1.152
G3 1.092
G3B3 1.101
G4 1.137
CBS-Q 1.145

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 aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -7.030 -1.586 -1.586 -0.447 -1.183 -1.187 -0.429 -1.056 -1.043 -1.312   -0.644 -1.265 -0.924 -0.751 -0.464 -0.531 -0.554 -0.536
ROHF   -1.487 -1.487 -0.351 -1.026 -1.030 -0.264 -0.897 -0.885       -1.109 -0.737 -0.558 -0.287 -0.338 -0.358  
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 1.534    
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 -6.321 -1.119 -1.119 0.117 -0.442 -0.433 0.734 -0.321 -0.130 -0.512     -0.540 0.106   0.740 0.732    
B3LYP -6.215 -1.085 -1.085 0.226 -0.289 -0.279 1.028 0.042 0.065 -0.366   0.705 -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 -1.020 -1.019 0.202 -0.362 -0.353 0.801 -0.074 -0.050 -0.443     -0.455 0.168          
M06-2X     1.338   -0.156           2.559                
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          
HSEh1PBE   -1.092     -0.422   0.773             0.123          
TPSSh         -0.422   0.798             0.144          
wB97X-D     -0.975   -0.293   0.885   0.006     0.558 0.885 0.224     0.843    
B97D3   -1.263     -0.459   0.893   -0.101   0.841 0.524   0.154     0.903   1.887
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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -7.265 -1.251 -1.251 0.227 -0.226 -0.193 1.058 2.529 -0.070 -0.123     -0.422 0.484   1.206 1.294    
MP2=FULL -7.265 -1.250 -1.250 0.228 -0.099 -0.193 1.058 -0.137 -0.069 -0.128     -0.420 0.469     1.271    
ROMP2 -8.758 -7.442 -7.442 -6.578 -10.138 -10.266 -9.687 -10.897 -11.069 -12.478     -10.609 -13.006   -10.458      
MP3         -0.328                            
MP3=FULL         -0.330   0.762                        
MP4   -1.291     -0.337       -0.165         0.376          
B2PLYP                           0.272          
B2PLYP=FULLultrafine         -0.360                 0.268     1.954    
Configuration interaction CID   -1.299 -1.299 0.062 -0.468     -0.403                      
CISD   -1.410 -1.410 -0.023 -0.523     -0.444                      
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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.570 -1.570 -0.120 -0.487 -0.457 0.715 -0.386 -0.330 -0.374     -0.650 0.153          
QCISD(T)         -0.442               -0.611 0.233   0.983 1.033    
Coupled Cluster CCD   -1.250 -1.250 0.167 -0.315 -0.286 0.801 -0.244 -0.187 -0.217     -0.497 0.298   0.918 0.963    
CCSD         -0.441                            
CCSD(T)         -0.431               -0.599 0.245   0.981 1.035    
CCSD(T)=FULL         -0.432                            
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 aug-cc-pVQZ 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 -0.179 -0.775 -0.157 -0.730 -0.255 -0.253     -0.737
density functional B3LYP 0.680 0.258 0.750 0.359 0.588 0.582     0.632
PBEPBE                 0.429
Moller Plesset perturbation MP2 0.730 0.369 0.842 0.484 0.662 0.668     0.796
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.