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

DOI: 10.14469/hpc/12881 Metadata

Created: 2023-07-18 20:31

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-isopropyl-MCP-Cl.gjf 2KB chemical/x-gaussian-input Gaussian input file
4-isopropyl-MCP-Cl.log 704KB 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 -965.853537
inchi InChI=1S/C13H17.Cl/c1-10(2)13-7-5-12(6-8-13)9-11-3-4-11;/h5-11H,3-4H2,1-2H3;
inchi InChI=1S/C13H17Cl/c1-9(2)10-3-5-11(6-4-10)13(15-14)12-7-8-12/h3-6,9,12H,7-8H2,1-2H3
inchi InChI=1S/C13H17.Cl/c1-10(2)13-7-5-12(6-8-13)9-11-3-4-11;/h5-11H,3-4H2,1-2H3;
inchikey VRECTRPKSHSWNT-UHFFFAOYSA-N
inchikey FWDAMYICBOUMQW-UHFFFAOYSA-N

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