3-CH3-MCP-2

DOI: 10.14469/hpc/12886 Metadata

Created: 2023-07-21 12:11

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-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
3-CH3-MCP-2.log 388KB chemical/x-gaussian-log Gaussian log file
3-CH3-MCP-2.fchk 10MB 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 -426.389730
inchi InChI=1S/C11H12/c1-9-3-2-4-11(7-9)8-10-5-6-10/h2-4,7-8H,5-6H2,1H3
inchikey ROKGDGPHTWGAER-UHFFFAOYSA-N

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