Simple energy corrections for precise atomization energies of CHON molecules. Academic Article

abstract

• We test a few ways to improve atomization energies of CHON molecules and found that the best way to do it is simply by correcting the atom energies of the participating atoms. Extraordinary improvement on the average errors is obtained. For the HF/6-31G** level of theory an average error of 271.2 kcal/mol on 115 molecules is improved to 6.7 kcal/mol simply by correcting the atomic energy of the four chon atoms. The corrections to density functional methods allow us to reach a chemical accuracy of 2 kcal/mol.

authors

• Seminario, Jorge

published proceedings

• J Phys Chem A

author list (cited authors)

• Salazar, P. F., & Seminario, J. M.

citation count

• 6

complete list of authors

• Salazar, Pablo F||Seminario, Jorge M

publication date

• November 2007

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

PubMed Central ID

• 17927162

Digital Object Identifier (DOI)

• 10.1021/jp074940i

start page

• 11160

end page

• 11165

volume

• 111

issue

• 43

URL

• http://dx.doi.org/10.1021/jp074940i