A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes-Reference-Cited by-同舟云学术

A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes

Published:2015 Issue:40 Volume:17 Page:26645-26652
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Haldar Susanta¹²³⁴⁵,Gnanasekaran Ramachandran¹²³⁴,Hobza Pavel¹²³⁴⁶

Affiliation:

1. Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center

2. Academy of Sciences of the Czech Republic

3. 166 10 Prague 6

4. Czech Republic

5. Department of Physical and Macromolecular Chemistry

6. Regional Center of Advanced Technologies and Materials

Abstract

Dissociation energies (D₀) of 11 H-bonded and 11 dispersion-bound complexes were calculated as the sum of interaction energies and the change of zero-point vibrational energies (ΔZPVE).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04427H

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2. True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment

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5. Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

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