DC9/12

Difficult Cases

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the MP2/6-311+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:
Peverati, R.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 8, 2310-2319.
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]

—Notice that this is a different database than the DC9 database of difficult cases for DFT by Goerigk and Grimme, present in their GMTKN30 set—

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	HCN...BF3 -> HCN + BF3	5.70	5.70
2	C6Cl6 + 6HCl -> 6Cl2 + C6H6	148.30	148.30
3	P4 -> 4P	289.90	289.90
4	SF6 -> S + 6F	477.50	477.50
5	PF5 -> P + 5F	556.40	556.40
6	P4O10 -> P4 + 5O2	719.70	719.70
7	C6F6 -> 6C + 6F	1388.10	1388.10
8	Si(OCH3)4 -> Si + 4C + 4O + 12H	2023.50	2023.50
9	urotropin -> 6C + 4N + 12H	2151.10	2151.10