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

DOI: 10.14469/hpc/12877 Metadata

Created: 2023-07-18 20:17

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-OCH3-MCP-Cl.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-OCH3-MCP-Cl.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB 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 -962.481963
inchi InChI=1S/C11H13O.Cl/c1-12-11-6-4-10(5-7-11)8-9-2-3-9;/h4-9H,2-3H2,1H3;
inchi InChI=1S/C11H13ClO/c1-13-10-6-4-9(5-7-10)11(14-12)8-2-3-8/h4-8H,2-3H2,1H3
inchi InChI=1S/C11H13O.Cl/c1-12-11-6-4-10(5-7-11)8-9-2-3-9;/h4-9H,2-3H2,1H3;
inchikey NHGPDNJBBLQWBE-UHFFFAOYSA-N
inchikey DDIMJVCFSQLBAJ-UHFFFAOYSA-N

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