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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.
| | 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.