DOI: 10.14469/hpc/13298 Metadata

Created: 2023-09-25 06:31

Last modified: 2024-06-23 08:07

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-13-9.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-13-9.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-13.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(20(18)17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20-/m0/s1
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
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20-/m0/s1
inchikey	SMQCJZRZCDZKRM-ICSRJNTNSA-N
inchikey	ATCOQJRCJDGTMA-UHFFFAOYSA-N
inchikey	SMQCJZRZCDZKRM-ICSRJNTNSA-N

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