DOI: 10.14469/hpc/13857 Metadata

Created: 2024-02-19 06:52

Last modified: 2024-02-19 20:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
schrock-Rucycl 2-5.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
schrock-Rucycl 2-5.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	25MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13796	Mechanistic templates computed for the Grubbs alkene-metathesis reaction.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C2H4.CH2.2ClH.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;2*1H;2*1H3;
inchikey	LZQILGRULKKXQG-UHFFFAOYSA-N

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