Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations-Reference-Cited by-同舟云学术

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

Published:2011-09-06 Issue:41 Volume:115 Page:11179-11186
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Maschio Lorenzo¹,Civalleri Bartolomeo¹,Ugliengo Piero¹,Gavezzotti Angelo²

Affiliation:

1. Dipartimento di Chimica IFM and NIS Centre of Excellence, Università di Torino, via P. Giuria 7, 10125 Torino, Italy

2. Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università di Milano, via Venezian 21, 20133 Milano, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp203132k

Reference61 articles.

1. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

2. Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations

3. 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

4. van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

5. Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn–Sham model

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