On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties
Citations Over TimeTop 10% of 2011 papers
Abstract
In this article, we assess the ability of various density functionals to predict accurate values for some basic properties of the bond critical points of about 50 small molecules, including the recently proposed reduced gradient variation rates and involving typical ionic and covalent bonds, agostic interactions, and van der Waals complexes. The relation between the computed deviations and the geometric variations are discussed, as well as the topology variations. The possible correlation of these descriptors to atomization energies is considered, and the relevance of an accurate QTAIM analysis for correct descriptions of potential energy surfaces is addressed. Finally, we provide typical margins of error for the evaluation of these quantities and discuss their consequences for computational applications.
Related Papers
- → Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds(2003)660 cited
- → van der Waals Interaction between Internal Aqueous Droplets and the External Aqueous Phase in Double Emulsions(2004)7 cited
- → Two-Dimensional Six-Body van der Waals Interactions(2022)1 cited
- An Analysis of Language Variation in Cross-talks and Sketches and its Humor Effect(2014)
- Classification Control of Project Variation(2007)