Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules-Reference-Cited by-同舟云学术

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Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Published:2012-09-28 Issue:11 Volume:8 Page:4285-4292
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Řezáč Jan¹,Riley Kevin E.²,Hobza Pavel¹³

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague, Czech Republic

2. Department of Chemistry, Xavier University of Louisiana, 1 Drexel Drive, New Orleans, Louisiana 70125, United States

3. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300647k

Reference44 articles.

1. Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

2. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

3. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

4. Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

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2. Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets;Journal of Chemical Theory and Computation;2024-09-11

3. Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set;The Journal of Physical Chemistry A;2024-07-27

4. Unveiling the energetic complexity of noncovalent interactions in halogenated dimers;International Journal of Quantum Chemistry;2024-07-11

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