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
Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments" - 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

Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments"

From MaRDI portal
(Redirected from Dataset:6693403)



DOI10.5281/zenodo.7244945Zenodo7244945MaRDI QIDQ6693403

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 24 October 2022

Copyright license: No records found.



Description

This repository contains the quantum calculation resultsassociated with the paperButyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments by Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S. Vasu, and William H. Green. In the BA_QM.zip, there are five subfolders: The BA_Habs folder has 18 entries related to the calculations of butyl acetate H abstraction reactions The BA_Retroene folder has 6 entries related to the calculations of butyl acetate retro-ene reactions The Species folderhas 606 entries related to the calculations of non-TS species included in the kinetic mechanisms. The TS_XYZ and XYZ folders contain the XYZ files of the calculated TS and non-TS geometries, respectively. For each species and TS calculation, the CBS-QB3 optimization/single point energycalculation is stored in the compositefolder, the frequency calculation is stored in the freq folder, and scan jobs for torsional modes (if available) are stored in the scan_XXXX folders. For reactionand TS entries, folders are named in a user-readable way. For species, folders are named according to their SMILES representation.






This page was built for dataset: Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments"

Retrieved from "https://mardi.schubotz.org/w/index.php?title=Quantum_calculation_results_for_%22Butyl_Acetate_Pyrolysis_and_Combustion_Chemistry:_Mechanism_Generation_and_Shock_Tube_Experiments%22&oldid=44859277"
Powered by MediaWiki