DOI: 10.14469/hpc/12679 Metadata

Created: 2023-06-12 18:26

Last modified: 2023-07-06 11:28

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
3_0_Cl_away.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
3_0_Cl_away.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/12674	Chenlin's 1st project

Subject Keywords

Keyword	Value
Gibbs_Energy	-847.093340
inchi	InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchi	InChI=1S/C10H11Cl/c11-12-10-4-2-1-3-9(10)7-8-5-6-8/h1-4,7-8H,5-6H2
inchi	InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchikey	QPDKBOKJLKNNIY-UHFFFAOYSA-N
inchikey	NYMVEQCJWWTYDX-UHFFFAOYSA-N

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