Literature DB >> 16898778

Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals.

Matthew D Wodrich1, Clémence Corminboeuf, Paul von Ragué Schleyer.   

Abstract

[structure: see text] Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger molecules. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion), are illustrated by the isodesmic stabilization energies of n-alkanes (based on methane and ethane, which have no stabilizing 1,3-alkyl group interactions). Newer functionals, designed to describe weak interactions, give somewhat better agreement with experiment, but are not fully satisfactory.

Entities:  

Year:  2006        PMID： 16898778     DOI： 10.1021/ol061016i

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


  16 in total

1.  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

2.  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

3.  Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics.

Authors:  Ying Zhang; Xin Xu; William A Goddard
Journal:  Proc Natl Acad Sci U S A       Date:  2009-03-10       Impact factor: 11.205

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.  Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.

Authors:  Dipankar Roy; Mateusz Marianski; Neepa T Maitra; J J Dannenberg
Journal:  J Chem Phys       Date:  2012-10-07       Impact factor: 3.488

6.  Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger.

Authors:  Ajit Kumar Prasad; Phool C Mishra
Journal:  J Mol Model       Date:  2014-04-29       Impact factor: 1.810

7.  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

8.  The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark study.

Authors:  Arteum D Bochevarov; Richard A Friesner; Stephen J Lippard
Journal:  J Chem Theory Comput       Date:  2010-11-09       Impact factor: 6.006

9.  A hierarchy of homodesmotic reactions for thermochemistry.

Authors:  Steven E Wheeler; Kendall N Houk; Paul v R Schleyer; Wesley D Allen
Journal:  J Am Chem Soc       Date:  2009-02-25       Impact factor: 15.419

10.  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
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