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.

		REF1	REF2 (B.E.)
		(kcal/mol)	(kcal/mol)
1	C2H6	97.39	97.39
2	iPr-CH3	95.00	95.00
3	C2H6O	89.79	89.79
4	iPr-OCH3	91.51	91.51
5	Et-H	108.92	108.92
6	Et-CH3	95.89	95.89
7	Et-OCH3	95.26	95.26
8	Et-OH	100.29	100.29
9	tBu-H	103.86	103.86
10	tBu-CH3	93.67	93.67
11	tBu-OCH3	89.27	89.27
12	tBu-OH	115.02	115.02

Subsets:

ABDE4/05 data: 1, 2, 3, 4.

ABDEL8 data: 5, 6, 7, 8, 9, 10, 11, 12.