<< Back to the MN database main page

IP21

Ionization Potentials

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained from either experiment or calculations 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:
Peverati, R.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2012, 14, 13171-13174.
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:
Li, R.; Peverati, R.; Isegawa, M.; Truhlar, D. G. J. Phys. Chem. A 2012, 117, 169-173.
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
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.

REF1REF2 (B.E.)
(kcal/mol)(kcal/mol)
1C259.74259.70
2S238.34238.90
3SH238.36238.90
4Cl299.31299.10
5Cl2265.30265.30
6OH298.90299.10
7O313.67313.90
8O2278.90278.90
9P242.80241.90
10PH234.10234.10
11PH2226.30226.30
12S2216.00216.00
13Si188.05187.90
14Cr156.01156.01
15Cu178.17178.17
16FeC175.01175.01
17Mo163.71163.71
18Pd192.24192.24
19Rh172.11172.11
20Ru169.86169.86
21Zn216.63216.63

Subsets: