2-CH3-MCP-Cl-2

DOI: 10.14469/hpc/12892 Metadata

Created: 2023-07-21 13:36

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
2-CH3-MCP-Cl-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
2-CH3-MCP-Cl-2.log 790KB 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 -887.233391
inchi InChI=1S/C11H13.Cl/c1-9-4-2-3-5-11(9)8-10-6-7-10;/h2-5,8,10H,6-7H2,1H3;
inchi InChI=1S/C11H13Cl/c1-8-4-2-3-5-10(8)11(13-12)9-6-7-9/h2-5,9H,6-7H2,1H3
inchi InChI=1S/C11H13.Cl/c1-9-4-2-3-5-11(9)8-10-6-7-10;/h2-5,8,10H,6-7H2,1H3;
inchikey ODDBQZMXUGZMAA-UHFFFAOYSA-N
inchikey PQRJEBKNRIILBJ-UHFFFAOYSA-N

Edit