National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for ClOO (chloroperoxy radical)

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 AM1  
PM3  
PM6  
composite G2 11.166
G3 11.246
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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
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  
SVWN   11.929     11.574   11.707       11.684          
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 8.977 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     12.033   12.033                      
PBEPBE 9.431 11.457 11.355 11.561 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       12.098       11.714     11.706
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
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 11.197     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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         11.103             11.466        
Coupled Cluster CCD         11.146             11.031        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

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   12.033   11.970    
density functional B3LYP 12.643 11.887 12.553 11.850   12.424
Moller Plesset perturbation MP2 10.648 10.737 10.651 10.721 10.650 10.600
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.