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ABDE12

Alkyl Bond Dissociation Energies

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the B3LYP/6-31G(d) 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]

We note that the databases in these articles build on earlier work, which may also be cited when appropriate:
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101.
Izgorodina, E. I.; Coote, M. L.; Radom, L. J. Phys. Chem. A 2005, 109, 7558-7566.

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)
1C2H697.3997.39
2iPr-CH395.0095.00
3C2H6O89.7989.79
4iPr-OCH391.5191.51
5Et-H108.92108.92
6Et-CH395.8995.89
7Et-OCH395.2695.26
8Et-OH100.29100.29
9tBu-H103.86103.86
10tBu-CH393.6793.67
11tBu-OCH389.2789.27
12tBu-OH115.02115.02

Subsets: