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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 0.0 sketch of Chlorine dioxide
b ClOO 17376099 chloroperoxy radical 1.0 sketch of chloroperoxy radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-415.6 b
PM3 0.0 a
45.3 b
PM6 0.0 a
-161.9 b
composite G1 0.0 a
-11.2 b
G2MP2 0.0 a
9.8 b
G2 0.0 a
5.9 b
G3 0.0 a
12.0 b
G3B3 0.0 a
2.6 b
G3MP2 0.0 a
8.7 b
G4 0.0 a
11.9 b
CBS-Q 0.0 a

Methods with standard basis sets
STO-3G 6-31G 6-31G* 6-31G** 6-311G* 6-311G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF
  b
                   
density functional LSDA 0.0 a
-518.9 b
0.0 a
-247.8 b
0.0 a
-84.5 b
  0.0 a
-103.6 b
           
Moller Plesset perturbation MP2=FULL                   0.0 a
-3.6 b
 
STO-3G 6-31G 6-31G* 6-31G** 6-311G* 6-311G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD       0.0 a   0.0 a          
STO-3G 6-31G 6-31G* 6-31G** 6-311G* 6-311G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95   0.0 a
-93.9 b
       

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 0.0 a 0.0 a
-64.4 b
0.0 a
41.3 b
   
MP4// HF/6-31G*   0.0 a
-141.9 b
     
MP4// MP2/6-31G* 0.0 a        
Coupled Cluster CCSD// HF/6-31G* 0.0 a
-0.7 b
0.0 a
-160.9 b
0.0 a
-43.5 b
0.0 a
-112.5 b
0.0 a
-31.3 b
CCSD// B3LYP/6-31G* 0.0 a
-45.3 b
0.0 a
-205.9 b
0.0 a
-81.7 b
   
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
-52.2 b
   
CCSD// MP2FC/6-31G* 0.0 a 0.0 a
-141.3 b
0.0 a
-43.7 b
0.0 a
-90.2 b
 
CCSD(T)// MP2FC/6-31G*   0.0 a
-125.9 b
0.0 a
-26.5 b
0.0 a
-74.6 b
 
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.