DOI: 10.14469/hpc/12738 Metadata

Created: 2023-06-29 18:46

Last modified: 2023-07-06 11:48

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+1+Cl_near.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
3+1+Cl_near.log	375KB	chemical/x-gaussian-log	Gaussian log file
3+1+Cl_near.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	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	-1234.655308
inchi	InChI=1S/C10H11.C10H10.Cl/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;1-5,8H,6-7H2;
inchi	InChI=1S/C10H11Cl.C10H11/c1-2-4-8(5-3-1)10(11-12-10)9-6-7-9;1-2-4-9(5-3-1)8-10-6-7-10/h1-5,11H,6-7H2;1-5,8,10H,6-7H2/t10-;/m0./s1
inchi	InChI=1S/C10H11.C10H10.Cl/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;1-5,8H,6-7H2;
inchikey	MJTNACYSRUIUJE-PPHPATTJSA-N
inchikey	BNZRVCHRZUMVBL-UHFFFAOYSA-N

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