p-NMe2-MCP, Cl ion pair (Def2-tzvpp)

DOI: 10.14469/hpc/12888 Metadata

Created: 2023-07-21 12:35

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-NMe2-MCP-Cl.gjf 2KB chemical/x-gaussian-input Gaussian input file
4-NMe2-MCP-Cl.log 2MB chemical/x-gaussian-log Gaussian log file
4-NMe2-MCP-Cl.fchk 28MB 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 -981.283517
inchi InChI=1S/C12H15N.Cl/c1-13(2)12-7-5-11(6-8-12)9-10-3-4-10;/h5-9H,3-4H2,1-2H3;
inchi InChI=1S/C12H15ClN/c1-14(2)11-7-5-10(6-8-11)12(15-13)9-3-4-9/h5-8H,3-4H2,1-2H3
inchi InChI=1S/C12H15N.Cl/c1-13(2)12-7-5-11(6-8-12)9-10-3-4-10;/h5-9H,3-4H2,1-2H3;
inchikey OZLKCUKINZKINN-UHFFFAOYSA-N
inchikey JIIZYSHRRBEBQG-UHFFFAOYSA-N

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