Literature DB >> 17417862

How accurate are DFT treatments of organic energies?

Matthew D Wodrich1, Clémence Corminboeuf, Peter R Schreiner, Andrey A Fokin, Paul von Ragué Schleyer.   

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.

Entities:  

Year:  2007        PMID: 17417862     DOI: 10.1021/ol070354w

Source DB:  PubMed          Journal:  Org Lett        ISSN: 1523-7052            Impact factor:   6.005


  20 in total

1.  A Density Functional Theory Evaluation of Hydrophobic Solvation: Ne, Ar and Kr in a 50-Water Cluster. Implications for the Hydrophobic Effect.

Authors:  Nadya Kobko; Mateusz Marianski; Amparo Asensio; Robert Wieczorek; J J Dannenberg
Journal:  Comput Theor Chem       Date:  2011-11-22       Impact factor: 1.926

2.  Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol.

Authors:  Marina D Rvovic; Vera M Divac; Ralph Puchta; Zorica M Bugarčić
Journal:  J Mol Model       Date:  2010-08-15       Impact factor: 1.810

3.  Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions.

Authors:  Dahlia A Goldfeld; Arteum D Bochevarov; Richard A Friesner
Journal:  J Chem Phys       Date:  2008-12-07       Impact factor: 3.488

Review 4.  Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities.

Authors:  Paul Ha-Yeon Cheong; Claude Y Legault; Joann M Um; Nihan Çelebi-Ölçüm; K N Houk
Journal:  Chem Rev       Date:  2011-06-28       Impact factor: 60.622

5.  The receptor-dependent LQTA-QSAR: application to a set of trypanothione reductase inhibitors.

Authors:  Euzébio G Barbosa; Kerly Fernanda M Pasqualoto; Márcia M C Ferreira
Journal:  J Comput Aided Mol Des       Date:  2012-09-13       Impact factor: 3.686

6.  Synthetic scope, computational chemistry and mechanism of a base induced 5-endo cyclization of benzyl alkynyl sulfides.

Authors:  John M Motto; Alvaro Castillo; Alexander Greer; Laura K Montemayer; Erin E Sheepwash; Adrian L Schwan
Journal:  Tetrahedron       Date:  2011-02-04       Impact factor: 2.457

7.  Conformational analysis of thioether musks using density functional theory.

Authors:  William N Setzer
Journal:  Int J Mol Sci       Date:  2009-08-04       Impact factor: 5.923

8.  A conserved lysine in beta-lactam synthetase assists ring cyclization: Implications for clavam and carbapenem biosynthesis.

Authors:  Mary L Raber; Alvaro Castillo; Alexander Greer; Craig A Townsend
Journal:  Chembiochem       Date:  2009-12-14       Impact factor: 3.164

9.  Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.

Authors:  Steven E Wheeler; Antonio Moran; Susan N Pieniazek; K N Houk
Journal:  J Phys Chem A       Date:  2009-09-24       Impact factor: 2.781

10.  Ab initio analysis of the Cope rearrangement of germacrane sesquiterpenoids.

Authors:  William N Setzer
Journal:  J Mol Model       Date:  2008-02-15       Impact factor: 1.810

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