DOI: 10.14469/hpc/12613 Metadata

Created: 2023-05-29 07:25

Last modified: 2024-06-23 08:32

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.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
72141-15.log	3MB	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

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/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/m0/s1
inchi	InChI=1S/C10H11.C10H10/c2*1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8,10H,6-7H2;1-5,8H,6-7H2
inchi	InChI=1S/C20H21/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/m0/s1
inchikey	OWFSMBVJDDEYRN-IBGZPJMESA-N
inchikey	TXJAFJIXGRZKNT-UHFFFAOYSA-N
inchikey	OWFSMBVJDDEYRN-IBGZPJMESA-N

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