3-iPr-MCP-Cl-2

DOI: 10.14469/hpc/12900 Metadata

Created: 2023-07-21 14:05

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-iPr-MCP-Cl-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
3-iPr-MCP-Cl-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12674 Chenlin's 1st project

Subject Keywords

KeywordValue
Gibbs_Energy -965.851454
inchi InChI=1S/C13H17.Cl/c1-10(2)13-5-3-4-12(9-13)8-11-6-7-11;/h3-5,8-11H,6-7H2,1-2H3;
inchi InChI=1S/C13H17Cl/c1-9(2)11-4-3-5-12(8-11)13(15-14)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3
inchi InChI=1S/C13H17.Cl/c1-10(2)13-5-3-4-12(9-13)8-11-6-7-11;/h3-5,8-11H,6-7H2,1-2H3;
inchikey QWCTWBGVWTVWIL-UHFFFAOYSA-N
inchikey YEJAJYPEMSVUCP-UHFFFAOYSA-N

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