DOI: 10.14469/hpc/14263 Metadata

Created: 2024-05-13 06:49

Last modified: 2024-05-13 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
triol-tetramer-iso1.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
triol-tetramer-iso1.log	10MB	chemical/x-gaussian-log	Gaussian log file
triol-tetramer-iso1.fchk	21MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	41MB	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/3CH4O3.CH2O2.H2O/c3*2-1(3)4;2-1-3;/h3*1-4H;1H,(H,2,3);1H2
inchi	InChI=1S/2CH4O3.CH3O3.CH3O2.H2O/c3*2-1(3)4;2-1-3;/h2*1-4H;1-3H;1-3H;1H2
inchi	InChI=1S/3CH4O3.CH2O2.H2O/c3*2-1(3)4;2-1-3;/h3*1-4H;1H,(H,2,3);1H2
inchikey	NASZFOUPJZSNRG-UHFFFAOYSA-N
inchikey	UWLSEDFGNMTOEW-UHFFFAOYSA-N
inchikey	NASZFOUPJZSNRG-UHFFFAOYSA-N

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