DOI: 10.14469/hpc/12604 Metadata

Created: 2023-05-28 09:24

Last modified: 2024-06-22 18:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
72141-15-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
72141-15-3.log	412KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14359	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/12603	Neutral component
References	10.14469/hpc/13946	Def2-TZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-387.075506
inchi	InChI=1S/C10H11/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8,10H,6-7H2
inchikey	IHKLZCJEMORDSC-UHFFFAOYSA-N

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