MCP with its cation and Cl away from cation

DOI: 10.14469/hpc/12760 Metadata

Created: 2023-06-30 11:49

Last modified: 2023-07-06 11:47

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3+1+Cl_away.gjf 3KB chemical/x-gaussian-input Gaussian input file
3+1+Cl_away.log 374KB chemical/x-gaussian-log Gaussian log file
3+1+Cl_away.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1234.747587
inchi InChI=1S/C10H11Cl.C10H10/c11-10-4-2-1-3-9(10)7-8-5-6-8;1-2-4-9(5-3-1)8-10-6-7-10/h1-4,7-8,10H,5-6H2;1-5,8H,6-7H2/t10-;/m1./s1
inchikey OCCORRCUKNCKDH-HNCPQSOCSA-N

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