return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 OClO (Chlorine dioxide)

Experimental Ionization Energy is 10.33 ± 0.02 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
semi-empirical AM1  
PM3  
PM6  
composite G2 10.576
G3 10.624
G4 10.428
CBS-Q 10.676

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   12.669 10.898   10.937 10.937 11.087 10.949 10.949 10.479   11.152 10.514 10.996 10.666 10.610 11.184 10.754
ROHF   12.542 10.708   10.691 10.691 10.828             10.744 10.366      
density functional LSDA 8.673 11.291 10.603 11.986 10.934 10.934 11.224 11.061 11.061 10.677       10.930 10.956   11.280  
BLYP 8.247 10.644 10.039 11.327 10.362 10.362 10.719 10.518 10.518 10.110       10.358 10.408      
B1B95 9.277   10.651 12.328 10.697 10.858 11.095 10.940 10.940 10.531       10.881 10.602   10.986 10.710
B3LYP 9.166 11.415 10.571 12.096 10.835 10.835 11.127 10.943 10.943 10.529   11.157 10.711 10.846 10.795   11.180 10.923
B3LYPultrafine         10.835                         10.923
B3PW91 9.210 11.493 10.619 12.129 10.828 10.828 11.054 10.909 10.909 10.528       10.849 10.749      
mPW1PW91 9.365 11.562 10.669 12.240 10.827 10.827 11.055 10.902 10.939 10.556       10.850 10.736      
M06-2X     10.854   10.953                          
PBEPBE 8.312 10.780 10.133 11.428 10.404 10.404 10.703 10.525 10.525 10.167     10.362 10.412 10.419      
PBE1PBE         10.802                          
HSEh1PBE   11.522     10.800   11.033               10.721      
TPSSh         10.683   10.918     10.399         10.624      
wB97X-D     10.632   10.845   11.066   10.908     11.057   11.066 10.704     10.799
B97D3   10.943     10.486   10.753   10.593   10.469       10.456     10.579
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 5.270   8.760   9.441 9.441 9.713 9.437 9.437 9.531   9.663 9.724 9.383 9.745   9.912 9.955
MP2=FULL         9.433 9.433 9.705 9.431 9.431 9.521       9.378 9.739     9.946
MP3         10.443                          
MP3=FULL         10.428   10.665                      
MP4         9.235                          
B2PLYP         10.218                   10.325      
Configuration interaction CID         10.471                          
CISD         10.447                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         10.176 10.176 10.455 10.192 10.192 10.145       10.147 10.370      
QCISD(T)         9.906                          
Coupled Cluster CCD         10.277                 10.252        
CCSD         10.239                          
CCSD(T)         9.931                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           11.255   11.170    
density functional B3LYP         12.371 11.145 12.308 11.096 12.441 12.300
Moller Plesset perturbation MP2           9.674   9.670    
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.