DOI: 10.14469/hpc/13311 Metadata

Created: 2023-09-26 07:18

Last modified: 2024-06-23 08:38

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-2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-2.log	22MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-2.fchk	7MB	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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17/h1-10,16,18-19H,11-14H2/t18-,19+/m0/s1
inchi	InChI=1S/C20H21/c1-2-19(17-9-5-3-6-10-17)20(15-16-13-14-16)18-11-7-4-8-12-18/h3-12,15-16,19H,1-2,13-14H2/t19-/m0/s1
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17/h1-10,16,18-19H,11-14H2/t18-,19+/m0/s1
inchikey	SHEAGXGGBUXRLQ-RBUKOAKNSA-N
inchikey	WYBUTZKOSDFNBQ-IBGZPJMESA-N
inchikey	SHEAGXGGBUXRLQ-RBUKOAKNSA-N

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