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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C14H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C14H10 85018 Phenanthrene   sketch of Phenanthrene
b C14H10 120127 Anthracene   sketch of Anthracene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

Methods with standard basis sets
6-31G*
Moller Plesset perturbation MP3=FULL 0.0 a
27.7 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 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.