Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study-Reference-Cited by-同舟云学术

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Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

Published:2017-12 Issue: Volume:1150 Page:447-458
ISSN:0022-2860
Container-title:Journal of Molecular Structure
language:en
Short-container-title:Journal of Molecular Structure

Author:

Kosar Naveen,Mahmood Tariq,Ayub Khurshid

Funder

Higher Education Commission Pakistan (HEC)

Publisher

Elsevier BV

Subject

Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry

Reference94 articles.

1. Oxidative addition of the chloromethane CeCl bond to Pd, an ab initio benchmark and DFT validation study;de Jong;J. Chem. Theory Comput.,2006

2. Benchmark energetic data in a model system for grubbs II metathesis catalysis and their use for the development, assessment, and validation of electronic structure methods;Zhao;J. Chem. Theory Comput.,2009

3. Td-DFT vibronic couplings in anthraquinones: from basis set and functional benchmarks to applications for industrial dyes;Jacquemin;J. Chem. Theory Comput.,2011

4. Benchmarking of London dispersion-accounting density functional theory methods on very large molecular complexes;Risthaus;J. Chem. Theory Comput.,2013

5. A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states;Carter;Mol. Phys.,2000

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