National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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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 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 10.871 12.669 10.898 13.251 10.937 10.937 11.087 10.949 10.949 10.479 11.152 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  
SVWN   11.291     10.934   11.224       11.257          
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 5.825 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 10.846 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     10.953   10.953                      
PBEPBE 8.312 10.780 10.133 11.428 10.404 10.404 10.703 10.525 10.525 10.167   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       10.908       10.704     10.799
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 5.270 9.508 8.760 10.390 9.441 9.441 9.713 9.437 9.437 9.531 9.663 9.383 9.745   9.912 9.955
MP2=FULL   9.501     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         9.233                      
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) TZVP 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) 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 13.455 11.255 13.347 11.170 13.638 13.438
density functional B3LYP 12.371 11.145 12.308 11.096 12.441 12.300
Moller Plesset perturbation MP2 10.868 9.674 10.716 9.670 11.072 11.100
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.