DOI: 10.14469/hpc/14508 Metadata

Created: 2024-08-02 14:54

Last modified: 2024-08-04 17:48

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	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	34MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	58MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14360	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14509	Reverse IRC

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(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(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19+/m0/s1
inchikey	CJOZESMMCBVBHW-RBUKOAKNSA-N
inchikey	RRSZUOPFIXIKFR-PMACEKPBSA-N
inchikey	CJOZESMMCBVBHW-RBUKOAKNSA-N

Edit