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Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

✍ Scribed by Prof. Dr. Stefan Grimme

Book ID
112020208
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
678 KB
Volume
18
Category
Article
ISSN
0947-6539

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✍ Felix Hanke 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

The precision of binding energies and distances computed with dispersion-corrected density functional theory (DFT-D) is investigated by propagation of uncertainties, yielding relative uncertainties of several percent. Sensitivity analysis is used to calculate the geometry-dependent relative importan