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HC7/11

Hydrocarbon Chemistry

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the MP2/6-311+G(d,p) level.
The input files are available to download below:

  >> g09 inputs <<         >> xyz files <<

For published work employing this database, please cite at least one of these articles:
Peverati, R.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. Lett. 2011, 2, 1991-1997.
and/or
Peverati, R.; Truhlar, D. G. Phil. Trans. Royal Soc. A 2012, Submitted.
The submitted version of this article is available as a pre-print online following the link below, and can be cited using the arXiv citation format:
Peverati, R.; Truhlar, D. G. arXiv:1212.0944 [physics.chem-ph]

REF1 is for direct comparison to calculated data that does not include vector-relativistic effects (spin-orbit coupling).
REF2 is the "best estimate" for the considered property and system. In order to compare calculations to this data, one should include spin-orbit coupling in the calculation.

REF1REF2 (B.E.)
(kcal/mol)(kcal/mol)
1E22-E114.3414.34
2E31-E125.0225.02
3octane iso1.901.90
4DE (rxn a)9.819.81
5DE (rxn b)14.8414.84
6DE (rxn c)193.99193.99
7DE (rxn d)127.22127.22