Journal article
Authors list: Wodrich, MD; Corminboeuf, C; Schreiner, PR; Fokin, AA; van Ragué Schleier, P
Publication year: 2007
Pages: 1851-1854
Journal: Organic Letters
Volume number: 9
Issue number: 10
DOI Link: https://doi.org/10.1021/ol070354w
Publisher: American Chemical Society
Increasing awareness that popular functionals fail to describe many
Abstract:
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.
Citation Styles
Harvard Citation style: 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 Citation style: 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
