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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.