DOI: 10.14469/hpc/12705 Metadata

Created: 2023-06-20 08:12

Last modified: 2024-06-23 08:09

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.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint.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

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-/m1/s1
inchi	InChI=1S/C20H21/c1-3-7-14(8-4-1)18(16-11-12-16)20-13-17(20)19(20)15-9-5-2-6-10-15/h1-10,16,18-19H,11-13,17H2/t18-,19-,20+/m1/s1
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-/m1/s1
inchikey	OWFSMBVJDDEYRN-LJQANCHMSA-N
inchikey	DPPQSMWJKMUXTL-AQNXPRMDSA-N
inchikey	OWFSMBVJDDEYRN-LJQANCHMSA-N

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