DOI: 10.14469/hpc/13294 Metadata

Created: 2023-09-24 11:55

Last modified: 2024-06-23 08:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-4-2-2-7-8-4-6.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-4-2-2-7-8-4-6.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

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/13314	Def2-TZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-773.752169
inchi	InChI=1S/C20H21/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19/h1-6,8-12,16,18H,7,13-15H2/b20-16+
inchikey	ATCOQJRCJDGTMA-CAPFRKAQSA-N

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