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

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

Wodrich, Matthew D.  
•
Corminboeuf, Clemence  
•
Schleyer, Paul v R.
2006
Abstracts, 58th Southeast Regional Meeting of the American Chemical Society, Augusta, GA, United States, November 1-4

Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range non-bonded attractive effects, 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 expt., but are not fully satisfactory. [on SciFinder (R)]

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Type
conference paper
Author(s)
Wodrich, Matthew D.  
Corminboeuf, Clemence  
Schleyer, Paul v R.
Date Issued

2006

Published in
Abstracts, 58th Southeast Regional Meeting of the American Chemical Society, Augusta, GA, United States, November 1-4
Start page

SRM06

End page

533

Note

Center for Computational Chemistry, Department of Chemistry,The University of Georgia,Athens,GA,USA.

Conference; Meeting Abstract

written in English.

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LCMD  
Available on Infoscience
October 22, 2007
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/13203
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