EA13/03

Electron affinities

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the QCISD/MG3 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.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
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 2005, 109, 5656-5667.
Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384-1388.

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	C	29.19	29.10
2	S	47.91	47.90
3	SH	53.84	53.30
4	Cl	84.24	83.40
5	Cl2	55.60	55.60
6	OH	42.30	42.10
7	O	33.77	33.70
8	O2	10.80	10.80
9	P	16.92	17.20
10	PH	23.20	23.20
11	PH2	29.40	29.40
12	S2	38.50	38.50
13	Si	32.33	31.90