Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C14H10
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
||Relative experimental enthalpy (kJ mol-1)
Methods with predefined basis sets
Methods with standard basis sets
NC = not calculated
|Moller Plesset perturbation
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 III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.