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
Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion" - 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 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 "Automatically Generated Model for Light Alkene Combustion"

From MaRDI portal

Jump to:navigation, search

DOI10.5281/zenodo.5546782Zenodo5546782MaRDI QIDQ6693387

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 4 October 2021

Copyright license: No records found.

Description

This repository contains the quantum calculation resultsassociated with the paper Automatically Generated Model for Light Alkene Combustion by Gianmaria Pio, Xiaorui Dong, Ernesto Salzano, and William H. Green. In thealkene_qm_data.zip,files are organized according to species. For each species, CBS-QB3 calculation is stored in the composite folder, frequency calculation is stored in the freq folder, and scan jobs for torsional modes (if available) are stored in the scan_XXXX folders.

This page was built for dataset: Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"

Retrieved from "https://mardi.schubotz.org/w/index.php?title=Quantum_calculation_results_for_%22Automatically_Generated_Model_for_Light_Alkene_Combustion%22&oldid=44859265"