How Accurate Are DFT Treatments of Organic Energies?

research article

How Accurate Are DFT Treatments of Organic Energies?

Wodrich, Matthew D.

•

Corminboeuf, Clemence

•

Schreiner, Peter R.

2007

Organic Letters

Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons with available exptl. data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol av. deviation from expt., performs satisfactorily. B3LYP and other functionals show larger deviations. [on SciFinder (R)]

Type

research article

DOI

10.1021/ol070354w

Author(s)

Wodrich, Matthew D.

Corminboeuf, Clemence

Schreiner, Peter R.

Fokin, Andrey A.

Von Schleyer, Paul

Date Issued

2007

Published in

Organic Letters

Volume

9

Issue

10

Start page

1851

End page

1854

Subjects

Density functional theory (B3LYP; accuracy of DFT treatments with respect to the description of energies of org. compds.); Bond energy; Density functional theory; Zero-point vibrational energy (accuracy of DFT treatments with respect to the description of energies of org. compds.); Hydrocarbons Role: PRP (Properties) (accuracy of DFT treatments with respect to the description of energies of org. compds.); Stabilization energy (isodesmic; accuracy of DFT treatments with respect to the description of energies of org. compds.)

•

accuracy DFT treatment energy org compd

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units

Available on Infoscience

October 22, 2007

Use this identifier to reference this record

https://infoscience.epfl.ch/handle/20.500.14299/13210