<< Back to the MN database main page
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.
| | REF1 | REF2 (B.E.) |
| | (kcal/mol) | (kcal/mol) |
| 1 | E22-E1 | 14.34 | 14.34 |
| 2 | E31-E1 | 25.02 | 25.02 |
| 3 | octane iso | 1.90 | 1.90 |
| 4 | DE (rxn a) | 9.81 | 9.81 |
| 5 | DE (rxn b) | 14.84 | 14.84 |
| 6 | DE (rxn c) | 193.99 | 193.99 |
| 7 | DE (rxn d) | 127.22 | 127.22 |