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

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

Isomers of C14H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C14H10 85018 Phenanthrene 0.0 sketch of Phenanthrene
b C14H10 120127 Anthracene 24.9 sketch of Anthracene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
765.2 b
PM3
744.7 b
PM6
732.7 b
composite G1
NC
G2MP2
NC
G2
NC
G3
NC
G3B3
NC
G3MP2
NC
G4
NC

Methods with standard basis sets
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.