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

DOI: 10.14469/hpc/12925 Metadata

Created: 2023-07-26 13:32

Last modified: 2023-07-31 12:38

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
4-Ph-MCP-Cl.gjf 2KB chemical/x-gaussian-input Gaussian input file
4-Ph-MCP-Cl.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 23MB 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 -1079.017710
inchi InChI=1S/C16H15.Cl/c1-2-4-15(5-3-1)16-10-8-14(9-11-16)12-13-6-7-13;/h1-5,8-13H,6-7H2;
inchi InChI=1S/C16H15Cl/c17-18-16(15-10-11-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2
inchi InChI=1S/C16H15.Cl/c1-2-4-15(5-3-1)16-10-8-14(9-11-16)12-13-6-7-13;/h1-5,8-13H,6-7H2;
inchikey NUENQPPXXVFPMB-UHFFFAOYSA-N
inchikey GMAXLRCWIRBJRC-UHFFFAOYSA-N

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