Deprecated: $wgMWOAuthSharedUserIDs=false is deprecated, set $wgMWOAuthSharedUserIDs=true, $wgMWOAuthSharedUserSource='local' instead [Called from MediaWiki\HookContainer\HookContainer::run in /var/www/html/w/includes/HookContainer/HookContainer.php at line 135] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Notice: Unexpected clearActionName after getActionName already called in /var/www/html/w/includes/Context/RequestContext.php on line 321
IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes - MaRDI portal

Deprecated: Use of MediaWiki\Skin\SkinTemplate::injectLegacyMenusIntoPersonalTools was deprecated in Please make sure Skin option menus contains `user-menu` (and possibly `notifications`, `user-interface-preferences`, `user-page`) 1.46. [Called from MediaWiki\Skin\SkinTemplate::getPortletsTemplateData in /var/www/html/w/includes/Skin/SkinTemplate.php at line 691] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Deprecated: Use of MediaWiki\Skin\BaseTemplate::getPersonalTools was deprecated in 1.46 Call $this->getSkin()->getPersonalToolsForMakeListItem instead (T422975). [Called from Skins\Chameleon\Components\NavbarHorizontal\PersonalTools::getHtml in /var/www/html/w/skins/chameleon/src/Components/NavbarHorizontal/PersonalTools.php at line 66] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Deprecated: Use of QuickTemplate::(get/html/text/haveData) with parameter `personal_urls` was deprecated in MediaWiki Use content_navigation instead. [Called from MediaWiki\Skin\QuickTemplate::get in /var/www/html/w/includes/Skin/QuickTemplate.php at line 131] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes

From MaRDI portal
(Redirected from Dataset:6693430)



DOI10.5281/zenodo.10081239Zenodo10081239MaRDI QIDQ6693430

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 8 November 2023

Copyright license: No records found.



Description

This repository includes datasets and supplementary materials for the manuscript "Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes" by JonathanW. Zheng and William H. Green. Citations should refer directly to the manuscript: Zheng, J. W., Green, W. H. (2023). Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes.The Journal of Physical Chemistry A,127(48), 10268-10281. This compilation includes experimental and computed solvation free energies for the compounds in the IonSolv-Aq dataset, as well as .xyz files for all conformers used in the corresponding work. The lower-quality set of data described in the manuscript is also available in the "extra-anion-data.zip" archive file.






This page was built for dataset: IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes

Retrieved from "https://mardi.schubotz.org/w/index.php?title=IonSolv-Aq_Dataset_for:_Experimental_Compilation_and_Computation_of_Hydration_Free_Energies_for_Ionic_Solutes&oldid=44859304"
Powered by MediaWiki