Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model ...
figshare, 2024
academicJournal
Zugriff:
In this article, we examine the ability of the exchange-hole dipole moment (XDM) model of dispersion to treat large supramolecular systems. We benchmark several XDM-corrected functionals on the S12L set proposed by Grimme, which comprises large dispersion-bound host−guest systems, for which back-corrected experimental and Quantum Monte Carlo (QMC) reference data are available. PBE-XDM coupled with the relatively economical and efficient pc-2-spd basis set gives excellent statistics (mean absolute error (MAE) = 1.5 kcal/mol), below the deviation between experimental and QMC data. When compared only to the (more accurate) QMC results, PBE-XDM/pc-2-spd (MAE = 1.2 kcal/mol) outperforms all other dispersion-corrected DFT results in the literature, including PBE-dDsC/QZ4P (6.2 kcal/mol), PBE-NL/def2-QZVP (4.7 kcal/mol), PBE-D2/def2-QZVP′ (3.5 kcal/mol), PBE-D3/def2-QZVP′(2.3 kcal/mol), M06-L/def2-QZVP (1.9 kcal/mol), and PBE-MBD (1.8 kcal/mol), with no significant bias (mean error (ME) = 0.04 kcal/mol). ...
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Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model ...
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Autor/in / Beteiligte Person: | Otero de la Roza, Alberto ; Johnson, Erin |
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Veröffentlichung: | figshare, 2024 |
Medientyp: | academicJournal |
DOI: | 10.6084/m9.figshare.25091426 |
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