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

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

Isomers of C12H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C12H8 208968 Acenaphthylene   sketch of Acenaphthylene
b C12H8 259790 biphenylene   sketch of biphenylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G**
density functional TPSSh   0.0 a
139.4 b
Moller Plesset perturbation MP3=FULL 0.0 a
154.6 b
0.0 a
149.7 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.