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Title: KinBot

Abstract

KinBot 2.0 searches for chemical reaction pathways for gas-phase systems containing C, H, and O atoms. It determines the structure of key intermediates and products, characterizes their molecular structure and related properties, and creates an output that can be conveniently used to calculate rate coefficients by other codes.

Authors:
;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1464498
Report Number(s):
KinBot; 005782WKSTN00
DOE Contract Number:  
NA0003525
Resource Type:
Software
Software Revision:
00
Software Package Number:
005782
Software CPU:
WKSTN
Open Source:
Yes
Source Code Available:
Yes
Related Software:
Gaussian 09, NWChem, QChem, OpenBabel, ASE, RDKit, PBS, SLURM, Molpro, MESS, MESMER
Country of Publication:
United States

Citation Formats

Zador, Judit, and Van de Vijver, Ruben. KinBot. Computer software. https://www.osti.gov//servlets/purl/1464498. Vers. 00. USDOE. 1 Aug. 2018. Web.
Zador, Judit, & Van de Vijver, Ruben. (2018, August 1). KinBot (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1464498.
Zador, Judit, and Van de Vijver, Ruben. KinBot. Computer software. Version 00. August 1, 2018. https://www.osti.gov//servlets/purl/1464498.
@misc{osti_1464498,
title = {KinBot, Version 00},
author = {Zador, Judit and Van de Vijver, Ruben},
abstractNote = {KinBot 2.0 searches for chemical reaction pathways for gas-phase systems containing C, H, and O atoms. It determines the structure of key intermediates and products, characterizes their molecular structure and related properties, and creates an output that can be conveniently used to calculate rate coefficients by other codes.},
url = {https://www.osti.gov//servlets/purl/1464498},
doi = {},
year = {2018},
month = {8},
note =
}