DOI: 10.14469/hpc/13544 Metadata

Created: 2024-01-03 08:02

Last modified: 2024-01-06 11:50

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-4.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-4.log	2MB	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/13543	TS

Subject Keywords

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

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