DOI: 10.14469/hpc/14273 Metadata

Created: 2024-05-19 16:05

Last modified: 2024-05-21 07:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
trihydroxymethyl triflate.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
trihydroxymethyl triflate.log	680KB	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

Member of collection / collaboration

DOI	Description
10.14469/hpc/14280	Possible Formation of an Impossible Molecule?

Subject Keywords

Keyword	Value
Gibbs_Energy	-1227.163584
inchi	InChI=1S/C2H3F3O6S/c3-1(4,5)12(9,10)11-2(6,7)8/h6-8H
inchikey	HZCOBBFVMDUBIH-UHFFFAOYSA-N

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