DOI: 10.14469/hpc/12871 Metadata

Created: 2023-07-18 19:38

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

Filename	Size	Type	Description
4-Cl-MCP-Cl.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
4-Cl-MCP-Cl.log	452KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	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	-1307.562185
inchi	InChI=1S/C10H10Cl.Cl/c11-10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchi	InChI=1S/C10H10Cl2/c11-9-5-3-8(4-6-9)10(13-12)7-1-2-7/h3-7H,1-2H2
inchi	InChI=1S/C10H10Cl.Cl/c11-10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchikey	WITMGVPITPICIO-UHFFFAOYSA-N
inchikey	ZHJMRSUVQRBACJ-UHFFFAOYSA-N

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