p-isopropyl-MCP(Def2-tzvpp)

DOI: 10.14469/hpc/12880 Metadata

Created: 2023-07-18 20:29

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.gjf 2KB chemical/x-gaussian-input Gaussian input file
4-isopropyl-MCP.log 515KB chemical/x-gaussian-log Gaussian log file
4-isopropyl-MCP.fchk 16MB 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 -505.005722
inchi InChI=1S/C13H16/c1-10(2)13-7-5-12(6-8-13)9-11-3-4-11/h5-10H,3-4H2,1-2H3
inchikey WAVDPQBQXCYFJF-UHFFFAOYSA-N

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