DOI: 10.14469/hpc/13600 Metadata

Created: 2024-01-12 09:00

Last modified: 2024-01-12 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
W-H2-iso.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
W-H2-iso.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	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	-1600.868965
inchi	InChI=1S/ClH.3H3P.Rh.2H/h1H;3*1H3;;;/q;;;;-2;;/p+2
inchikey	XZESNWDLYYWLLI-UHFFFAOYSA-P

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