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

DOI: 10.14469/hpc/12865 Metadata

Created: 2023-07-18 19:01

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-Br-MCP-Cl.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-Br-MCP-Cl.log 899KB 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 -3421.518002
inchi InChI=1S/C10H10Br.Cl/c11-10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchi InChI=1S/C10H10BrCl/c11-9-5-3-8(4-6-9)10(13-12)7-1-2-7/h3-7H,1-2H2
inchi InChI=1S/C10H10Br.Cl/c11-10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchikey NYCDNFGINZLMBW-UHFFFAOYSA-N
inchikey QUFFLKIKNUOOLX-UHFFFAOYSA-N

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