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

Isomers of C6H12O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H12O 592905 Oxepane   sketch of Oxepane
b C6H12O 66251 hexanal 0.0 sketch of hexanal
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 171.7 a
PM3 202.4 a
PM6 170.8 a
composite G1 NC
G2MP2 NC
G2 NC
G3 NC
G3B3 NC
G4 NC
CBS-Q NC

Methods with standard basis sets
6-311+G(3df,2p)
density functional B97D3
0.0 b
6-311+G(3df,2p)

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                
0.0 b
density functional B3LYP                
0.0 b
PBEPBE                
0.0 b
Moller Plesset perturbation MP2                
0.0 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.