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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
semi-empirical AM1  
PM3  
PM6  
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) TZVP 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 -0.644 -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 -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 -0.667 -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   -0.640 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     22.485   -0.156                        
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       0.006       0.224     0.843  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -7.265 -1.251 -1.251 0.227 -0.226 -0.193 1.058 -0.415 -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        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.570 -1.570 -0.120 -0.487 -0.457 0.715 -0.386 -0.329 -0.374   -0.650 0.153        
QCISD(T)         -0.442             9.536 13.227   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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.