National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

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

Isomers of C10H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C10H8 91203 naphthalene 0.0 sketch of naphthalene
b C10H8 275514 Azulene 157.4 sketch of Azulene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
167.0 b
PM3 0.0 a
152.8 b
PM6 0.0 a
142.7 b
MNDOd 0.0 a
composite G1 0.0 a
545.7 b
G2MP2 0.0 a
543.1 b
G2 0.0 a
543.5 b
G3 0.0 a
545.6 b
G3B3 0.0 a
145.1 b
G3MP2 0.0 a
G4 0.0 a
145.1 b
CBS-Q 0.0 a
129.4 b
Group additivity gaw 0.0 a
molecular mechanics MM3 0.0 a

Methods with standard basis sets
6-31G* 6-311G** aug-cc-pVDZ cc-pV(T+d)Z
hartree fock HF       0.0 a
density functional B1B95       0.0 a
B3LYP       0.0 a
mPW1PW91       0.0 a
PBEPBE       0.0 a
6-31G* 6-311G** aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a 0.0 a   0.0 a
6-31G* 6-311G** aug-cc-pVDZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95           0.0 a        

Single point energy calculations (select basis sets)
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 0.0 a
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.