3-CH3-MCP-Cl-1

DOI: 10.14469/hpc/12885 Metadata

Created: 2023-07-21 11:57

Last modified: 2023-07-23 09:01

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3-CH3-MCP-Cl-1.gjf 1KB chemical/x-gaussian-input Gaussian input file
3-CH3-MCP-Cl-1.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12674 Chenlin's 1st project

Subject Keywords

KeywordValue
Gibbs_Energy -887.236300
inchi InChI=1S/C11H13.Cl/c1-9-3-2-4-11(7-9)8-10-5-6-10;/h2-4,7-8,10H,5-6H2,1H3;
inchi InChI=1S/C11H13Cl/c1-8-3-2-4-10(7-8)11(13-12)9-5-6-9/h2-4,7,9H,5-6H2,1H3
inchi InChI=1S/C11H13.Cl/c1-9-3-2-4-11(7-9)8-10-5-6-10;/h2-4,7-8,10H,5-6H2,1H3;
inchikey HDICYOJERCWSHE-UHFFFAOYSA-N
inchikey GFVSAHLJVKQXAQ-UHFFFAOYSA-N

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