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XVII.C.1.

Calculated Ionization Energy for HO2 (Hydroperoxy radical)

Experimental Ionization Energy is 11.35 ± 0.01 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
composite CBS-Q 11.326

Ionization Energies 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 8.237     10.979 10.346 10.320 10.399 10.344 10.328 10.191 10.273 10.227 10.227 10.324 10.261 10.239
ROHF       10.883 10.189 10.163 10.421 10.186     10.118 10.041        
density functional LSDA 8.635 11.428 11.428 11.831 11.532 11.511 11.796 11.668 11.664 11.431 11.427 11.663   11.759    
BLYP 8.177 10.794 10.794 11.271 10.943 10.925 11.265 11.079 11.073 10.828 10.836 11.097        
B1B95 8.572 11.272 11.272 11.566 11.040 11.276 11.332 11.215 11.206 11.024 11.053 11.064   11.171    
B3LYP 8.601 11.229 11.229 11.593 11.213 11.192 11.453 11.314 11.306 11.091 11.114 11.296 11.338 11.403 11.390 11.376
B3LYPultrafine         11.214                      
B3PW91 8.608 11.293 11.293 11.573 11.177 11.153 11.354 11.254 11.245 11.053 11.093 11.204        
mPW1PW91 8.625 11.281 11.311 11.562 11.124 11.098 11.299 11.190 11.204 11.022 11.041 11.138   11.277    
PBEPBE 8.211 10.912 10.912 11.306 10.956 10.934 11.223 11.061 11.054 10.845 10.867 11.064   11.189 11.178  
TPSSh             9.109                  
Moller Plesset perturbation MP2 7.596 10.692 10.692 11.063 10.827 10.851 11.065 10.811 10.860 10.908 10.719 11.089   11.090 11.230  
MP2=FULL   10.692     10.700 10.852 11.066 10.814 10.863   10.721     11.092    
MP3         10.912                      
MP3=FULL         8.450   8.793                  
MP4   10.682     10.806             11.078        
B2PLYP                       8.956        
Configuration interaction CID         10.831     10.814                
CISD   10.785     10.793                      
Quadratic configuration interaction QCISD   10.523     10.869 10.886 11.094 10.856 10.895   10.769 11.107        
QCISD(T)         10.844           0.596 -1.883        
Coupled Cluster CCD         10.915     10.903     10.813          
CCSD         1.390           0.910 -1.362        
CCSD(T)         10.972             11.121        

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.937 10.389 10.877 10.358 10.891 10.888
density functional B3LYP 11.677 11.333 11.655 11.346 11.629 11.618
Moller Plesset perturbation MP2 11.148 10.932 11.168 10.965 11.130 11.131
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.