2 MCPs with 1 HCl in between H attached to allylic carbon

DOI: 10.14469/hpc/12777 Metadata

Created: 2023-07-03 21:55

Last modified: 2023-07-06 11:44

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
2MCP with HCl_between_H.gjf 3KB chemical/x-gaussian-input Gaussian input file
2MCP with HCl_between_H.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB 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 -1233.987571
inchi InChI=1S/2C10H10.ClH/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h2*1-5,8H,6-7H2;1H
inchi InChI=1S/C20H21Cl/c1-3-7-15(8-4-1)19(17-11-12-17)22-21-23-20(18-13-14-18)16-9-5-2-6-10-16/h1-10,21H,11-14H2
inchi InChI=1S/2C10H10.ClH/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h2*1-5,8H,6-7H2;1H
inchikey YVASEOVBPXKCRK-UHFFFAOYSA-N
inchikey TWOCKSJENIADIR-UHFFFAOYSA-N

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