πTC13

ThermoChemistry of π Systems

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the MP2/6-31+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:
Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101.
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. Phys. 2005, 123, 161103.
Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 10478-10486.

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	E2-E1	-1.40	-1.40
2	E4-E3	-8.80	-8.80
3	E6-E5	-14.30	-14.30
4	P-2	167.81	167.81
5	P-4	193.45	193.45
6	P-6	209.68	209.68
7	P-8	219.67	219.67
8	P-10	225.95	225.95
9	SB-2	214.46	214.46
10	SB-4	226.15	226.15
11	SB-6	233.44	233.44
12	SB-8	238.16	238.16
13	SB-10	240.97	240.97

Subsets:

πIE3/06 data: 1, 2, 3.

PA-CP5/06 data: 4, 5, 6, 7, 8.

PA-SB5/06 data: 9, 10, 11, 12, 13.