DOI: 10.14469/hpc/12611 Metadata

Created: 2023-05-29 07:15

Last modified: 2024-06-22 18:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
73729.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
73729.log	16MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	12MB	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/c1-3-8-16(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(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	RRSZUOPFIXIKFR-PMACEKPBSA-N
inchikey	SHEAGXGGBUXRLQ-RBUKOAKNSA-N

Edit