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Korona, Tatiana; Husain, Munavvar, 2026, "The Stress Localization Function (SLF) - a New Descriptor for Electronic Structure of Molecules", https://doi.org/10.58132/6UOMXB, Dane Badawcze UW, V1
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This dataset contains raw data for the manuscript "The Stress Localization Function a Force-Based Real-Space Descriptor for Chemical Bonding Analysis".
In this manuscript a new descriptor constructed from the quantum-mechanical stress tensor is introduced, bound in range [0,1], denoted as Stress Localization Function (SLF). SLF resolves the complete electronic structure of atoms, decreases with bond order while tracking bond polarity. It is also able to characterize non-prototypical bonds, like 2e-3c etc.
The data contain inputs and outputs from the electronic-structure calculations and further data, resulting from the analysis of SLF.
Please consult the readme.md file for additional information (including the structure of the dataset and software recommended for opening files).
electron density, stress tensor, QTAIM
CC0 Creative Commons Zero 1.0
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