The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Brauer, Brina, Kesharwani, Manoj K., Kozuch, Sebastian, Martin, Jan M. L.·2016·Physical Chemistry Chemical Physics

DOI 10.1039/c6cp00688d

Cited by (238)

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SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations
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Martin Breugst · 2023
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Simon W. L. Hogan · 2018 · St Andrews Research Repository (St Andrews Research Repository)
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libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger, Shayantan Chaudhuri, Bálint Aradi, Reinhard J. Maurer, Alexandre Tkatchenko · 2023 · arXiv (Cornell University)
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection
Kimberly J. Daas · 2024
Use of Factorial Design for Calculation of Second Hyperpolarizabilities
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Cation-Activated Halogen Bonding: Experimental and Theoretical Study of The Enhancement of σ-Hole Potential Due to The Group 1 Elements Coordination
Yana V. Safinskaya, A. V. Kovalenko, Mikhail V. Il’in · 2025 · Russian Journal of General Chemistry
Optimization of Lennard–Jones Parameters for Induced Dipole Polarizable Gaussian Multipole Force Field
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Sterically Controlled Template-Assisted Macrocyclization of Hemisquaraine Rotaxanes: Synthesis, Characterization, and DFT Calculations
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Computational Insights into Polymer Binder–Graphene Interfaces: Chitosan-Functionalized Graphene Oxide as a Sustainable Platform for Lithium-Ion Batteries
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Density Functional Analysis of Noncovalent 2- and 3-Body Interactions in Trimolecular Clusters
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Proton-transfer dictated supramolecular hydrogen bonded architecture in cytosine with substituted carboxylic acid coformers: Experimental and theoretical investigation by density functional approximations, DLPNO-CCSD(T)-F12, and G0W0 calculations
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