DOI: 10.14469/hpc/13786 Metadata

Created: 2024-02-10 10:25

Last modified: 2024-02-15 12:59

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.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
schrock.log	371KB	chemical/x-gaussian-log	Gaussian log file
schrock.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	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
Gibbs_Energy	-1740.432369
inchi	InChI=1S/CH2.2ClH.2H3P.Ru/h1H2;2*1H;2*1H3;
inchikey	WCWISQCOZZOEPP-UHFFFAOYSA-N

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