<< Back to the MN database main page

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.

REF1REF2 (B.E.)
(kcal/mol)(kcal/mol)
1E2-E1-1.40-1.40
2E4-E3-8.80-8.80
3E6-E5-14.30-14.30
4P-2167.81167.81
5P-4193.45193.45
6P-6209.68209.68
7P-8219.67219.67
8P-10225.95225.95
9SB-2214.46214.46
10SB-4226.15226.15
11SB-6233.44233.44
12SB-8238.16238.16
13SB-10240.97240.97

Subsets: