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

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

Isomers of C10H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C10H8 91203 naphthalene   sketch of naphthalene
b C10H8 275514 Azulene   sketch of Azulene
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** TZVP cc-pVTZ
hartree fock HF   0.0 a
173.2 b
0.0 a
181.7 b
density functional B3LYP 0.0 a
139.9 b
0.0 a
137.4 b
0.0 a
139.5 b
PBE1PBE 0.0 a
144.1 b
TPSSh   0.0 a
132.6 b
Moller Plesset perturbation MP2     0.0 a
158.6 b
0.0 a
145.1 b
MP3=FULL 0.0 a
161.9 b
0.0 a
167.1 b
B2PLYP       0.0 a
140.6 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.