DOI: 10.14469/hpc/14257 Metadata

Created: 2024-05-09 07:16

Last modified: 2024-05-10 06:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
COLRUT-3-3-2-3-2-5.gjf	651	chemical/x-gaussian-input	Gaussian input file
COLRUT-3-3-2-3-2-5.log	143MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14236	Exploring Methanetriol - "the Formation of an Impossible Molecule"

Subject Keywords

Keyword	Value
inchi	InChI=1S/CH4O3/c2-1(3)4/h1-4H
inchikey	RLAHWVDQYNDAGG-UHFFFAOYSA-N

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