p-CH3-MCP, Cl ion pair (Def2-tzvpp)

DOI: 10.14469/hpc/12869 Metadata

Created: 2023-07-18 19:24

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
4-CH3-MCP-Cl.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-CH3-MCP-Cl.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 -887.239821
inchi InChI=1S/C11H13.Cl/c1-9-2-4-10(5-3-9)8-11-6-7-11;/h2-5,8,11H,6-7H2,1H3;
inchi InChI=1S/C11H13Cl/c1-8-2-4-9(5-3-8)11(13-12)10-6-7-10/h2-5,10H,6-7H2,1H3
inchi InChI=1S/C11H13.Cl/c1-9-2-4-10(5-3-9)8-11-6-7-11;/h2-5,8,11H,6-7H2,1H3;
inchikey JOLFXQZIJRVGHC-UHFFFAOYSA-N
inchikey GBRNIMXLLMHPFE-UHFFFAOYSA-N

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