DOI: 10.14469/hpc/13690 Metadata

Created: 2024-01-24 14:20

Last modified: 2024-01-25 08:25

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Rh-int-remove-agostic-6-2-6.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Rh-int-remove-agostic-6-2-6.log	358KB	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

Subject Keywords

Keyword	Value
Gibbs_Energy	-1336.274833
inchi	InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1
inchikey	DOPHTKVZVGTRMX-UHFFFAOYSA-O

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