return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for ClOO (chloroperoxy radical)

20 09 09 14 00
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
semi-empirical PM3  
composite G4 11.190

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 11.848       11.917 11.917 11.950 13.781   11.690   11.862   11.711 11.696   11.728 11.720
ROHF   12.894 12.970   11.742 11.742 11.767 11.716         11.652 11.512        
density functional LSDA 9.808 11.929 11.815 12.054 11.575 11.575 11.707 11.743 11.743 11.423     11.525 11.558   11.624    
BLYP 9.323 11.313 11.224 11.471 11.053 11.053 11.227 11.229 11.229 10.919     10.985 11.067        
B1B95 10.140   11.863 12.311   11.574 11.657 11.768 11.768       11.585 11.286   11.415    
B3LYP 10.149 12.158 11.952 12.402 11.747 11.747 11.868 11.970 11.970 11.548   11.868 11.731 11.671   11.769 11.691  
B3LYPultrafine         11.748                       11.692  
B3PW91 10.232 12.233 12.024 12.411 11.722 11.722 11.792 11.902 11.902 11.519     11.736 11.593        
mPW1PW91   12.321 12.115 12.594 11.802 11.802 11.877 11.991 12.028 11.613     11.825 11.652        
M06-2X     12.280   12.033                          
PBEPBE 9.431 11.457     11.110 11.110 11.243 11.251 11.251 10.969     11.064 11.079        
PBE1PBE         11.773                          
HSEh1PBE   12.274     11.767   11.845             11.628        
TPSSh         11.520   11.599     11.346       11.425        
wB97X-D     12.130   11.900   11.969   12.098     11.964 11.969 11.714     11.706  
B97D3   11.631     11.220   11.329   11.359   11.199 11.292   11.170     11.201  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 8.259     10.655 10.662 10.662 10.798 10.713 10.713 10.734   10.750 10.651 10.823   10.875    
MP2=FULL 8.256       10.655 10.655 10.791 10.709 10.709       10.649          
MP3         11.260                          
MP3=FULL         11.255   11.359                      
B2PLYP         11.297                 11.279        
Configuration interaction CID         11.369                          
CISD         11.347                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD         11.103               11.466          
Coupled Cluster CCD         11.146                          
CCSD         11.167                          
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 daug-cc-pVTZ

Ionization Energies 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   12.033   11.970         11.723
density functional B3LYP 12.643 11.887 12.553 11.850   12.424     11.662
PBEPBE                 11.088
Moller Plesset perturbation MP2 10.648 10.737 10.651 10.721 10.650 10.600     10.851
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.