Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory
 
research article

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Doemer, Manuel  
•
Tavernelli, Ivano  
•
Rothlisberger, Ursula  
2013
Journal of Chemical Theory and Computation

In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I), as well as the prototype halogen bonded complexes H3CX-OCH2 (X=Cl,Br,I). In spite of the generally good performance of all tested methods for weakly bound systems, their performance for halogen-containing compounds varies largely. We find maximum errors in the energies with respect to the CCSD(T) reference values of 0.13 kcal/mol for DCACP, 0.22 kcal/mol for M06-2X, 0.47 kcal/mol for BLYP-D3 and 0.77 kcal/mol for M06, respectively. The root mean square deviations are 0.13 kcal/mol for DCACP and M06-2X, 0.44 kcal/mol for M06 and 0.51 kcal/mol for BLYP-D3.

  • Details
  • Metrics
Type
research article
DOI
10.1021/ct3007524
Web of Science ID

WOS:000315018300013

Author(s)
Doemer, Manuel  
Tavernelli, Ivano  
Rothlisberger, Ursula  
Date Issued

2013

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

9

Start page

955

End page

964

Subjects

Halogen Bonding

•

Van-der-Waals

•

Density Functional Theory

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
December 7, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/87302
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés