IsoL6/11

Isomerization Energies of Large Molecules

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the B97-D/TZVP 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:
Luo, S.; Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2011, 13, 13683-13689.
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:
Huenerbein, R; Schirmer, B.; Moellmann, J; Grimme, S. Phys. Chem. Chem. Phys. 2010, 12, 6940-6948.

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	10-	6.82	6.82
2	13-	33.52	33.52
3	14-	5.30	5.30
4	20-	4.66	4.66
5	3-	9.77	9.77
6	9-	21.76	21.76