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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of ClO2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a OClO+ 10049044 Chlorine dioxide cation   sketch of Chlorine dioxide cation
b ClOO+ 17376099 chloroperoxy cation   sketch of chloroperoxy cation
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 789.1 a
1104.6 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G3MP2 NC
NC
G4 NC
NC
CBS-Q NC
NC

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 aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
ROHF
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
   
NC

NC

NC

NC

NC

NC
 
density functional LSDA NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
BLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
         
B1B95 NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
B3LYPultrafine         NC
NC
                      NC
NC
   
B3PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
         
mPW1PW91 NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
         
M06-2X     NC
NC
  NC
NC
                           
PBEPBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
    NC
NC
 
PBE1PBE         NC
NC
                           
HSEh1PBE   NC
NC
    NC
NC
  NC
NC
            NC
NC
         
TPSSh         NC
NC
  NC
NC
    NC
NC
      NC
NC
         
wB97X-D     NC
NC
  NC
NC
  NC
NC
  NC
NC
    NC
NC
NC
NC
NC
NC
    NC
NC
   
B97D3   NC
NC
    NC
NC
  NC
NC
  NC
NC
  NC
NC
NC
NC
  NC
NC
    NC
NC
   
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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC    
MP2=FULL NC
NC
NC
NC
NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
    NC    
ROMP2
NC
   
NC

NC

NC

NC

NC

NC

NC
   
NC

NC
 
NC

NC

NC
 
MP3         NC
NC
                           
MP3=FULL         NC
NC
  NC
NC
                       
MP4         NC       NC                    
B2PLYP         NC
NC
                NC
NC
         
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                     
CISD   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                     
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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD     NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
         
QCISD(T)         NC
NC
              NC
NC
NC
NC
  NC
NC
NC    
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
  NC
NC
NC    
CCSD         NC
NC
                           
CCSD(T)         NC               NC
NC
NC
NC
  NC
NC
NC    
CCSD(T)=FULL        
NC
                           
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 aug-cc-pVQZ daug-cc-pVTZ

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
NC
NC
NC

NC
NC
NC

NC

NC
    NC
NC
density functional B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
PBEPBE                 NC
NC
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.