3-Br-MCP-Cl-1

DOI: 10.14469/hpc/12894 Metadata

Created: 2023-07-21 13:42

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-Br-MCP-Cl-1.gjf 1KB chemical/x-gaussian-input Gaussian input file
3-Br-MCP-Cl-1.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB 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 -3421.515612
inchi InChI=1S/C10H10Br.Cl/c11-10-3-1-2-9(7-10)6-8-4-5-8;/h1-3,6-8H,4-5H2;
inchi InChI=1S/C10H10BrCl/c11-9-3-1-2-8(6-9)10(13-12)7-4-5-7/h1-3,6-7H,4-5H2
inchi InChI=1S/C10H10Br.Cl/c11-10-3-1-2-9(7-10)6-8-4-5-8;/h1-3,6-8H,4-5H2;
inchikey DSSQKYWWYLGEQD-UHFFFAOYSA-N
inchikey DQFRBTBLQMWRBN-UHFFFAOYSA-N

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