DOI: 10.14469/hpc/14501 Metadata

Created: 2024-07-27 08:08

Last modified: 2024-08-01 14:15

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-29.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-29.log	23MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-29.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/h1-10,17-19H,11-14H2/t18-,19-/m0/s1
inchi	InChI=1S/C20H21/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17/h1-6,8-11,15,18-19H,7,12-14H2/t19-,20-/m0/s1
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/h1-10,17-19H,11-14H2/t18-,19-/m0/s1
inchikey	HRUUQARZJKPMCD-OALUTQOASA-N
inchikey	RRSZUOPFIXIKFR-PMACEKPBSA-N
inchikey	HRUUQARZJKPMCD-OALUTQOASA-N

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