Journalartikel

Jahr der Veröffentlichung: 2007

Seiten: 1851-1854

Zeitschrift: Organic Letters

Bandnummer: 9

Heftnummer: 10

DOI Link: https://doi.org/10.1021/ol070354w

Verlag: American Chemical Society

Abstract: 

Increasing awareness that popular functionals fail to describe many
energies accurately has ended expectations of black-box DFT usage. The
performance of nine density functionals, compared by computing the bond
separation energies of 72 illustrative hydrocarbons with available
experimental data, reveals that only Zhao and Truhlar's recently
proposed M05-2X functional, with a 2.13 kcal/mol average deviation from
experiment, performs satisfactorily. B3LYP and other functionals show
larger deviations.

Harvard-Zitierstil: Wodrich, M., Corminboeuf, C., Schreiner, P., Fokin, A. and van Ragué Schleier, P. (2007) How Accurate Are DFT Treatments of Organic Energies?, Organic Letters, 9(10), pp. 1851-1854. https://doi.org/10.1021/ol070354w

APA-Zitierstil: Wodrich, M., Corminboeuf, C., Schreiner, P., Fokin, A., & van Ragué Schleier, P. (2007). How Accurate Are DFT Treatments of Organic Energies?. Organic Letters. 9(10), 1851-1854. https://doi.org/10.1021/ol070354w