DOI: 10.14469/hpc/12769 Metadata

Created: 2023-07-02 18:51

Last modified: 2023-07-06 11:47

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_minimised.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
3+1+Cl_near_minimised.log	2MB	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

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-1233.974821
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/C20H21Cl/c21-22-20(16-6-2-1-3-7-16)18-13-19(18)24-23-17-8-4-5-15(12-17)11-14-9-10-14/h1-8,11-12,18-19H,9-10,13H2/t18-,19+/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	QENQVNFISRBBOB-RBUKOAKNSA-N
inchikey	BNZRVCHRZUMVBL-UHFFFAOYSA-N

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