DOI: 10.14469/hpc/13579 Metadata

Created: 2024-01-08 09:39

Last modified: 2024-01-10 15:04

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-7.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-7.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13538	Wilkinson

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13578	TS

Subject Keywords

Keyword	Value
inchi	InChI=1S/C2H5.Cl.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;;2*1H3;;/q;;;;-2;/p+2
inchi	InChI=1S/C2H4.ClH.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;1H;2*1H3;;;/q;;;;-1;;/p+1
inchi	InChI=1S/C2H5.Cl.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;;2*1H3;;/q;;;;-2;/p+2
inchikey	WBVOZZBSANRLEK-UHFFFAOYSA-P
inchikey	PUVJEQROYMQGDC-UHFFFAOYSA-O
inchikey	WBVOZZBSANRLEK-UHFFFAOYSA-P

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