DOI: 10.14469/hpc/12660 Metadata

Created: 2023-06-08 06:39

Last modified: 2024-06-23 07:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
72141-15-3-2-2-2-2-3-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
72141-15-3-2-2-2-2-3-2.log	470KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	19MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14360	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Associated DOIs

Current dataset ...	DOI	Description
References	https://doi.org/10.14469/hpc/12641	HCl Def2-TZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-847.903804
Gibbs_Energy	-1,234.981653
inchi	InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchikey	NYMVEQCJWWTYDX-UHFFFAOYSA-N

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