DOI: 10.14469/hpc/14259 Metadata

Created: 2024-05-10 19:17

Last modified: 2024-05-10 20:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
methanetriol-trimer-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
methanetriol-trimer-2.log	12MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	25MB	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/2CH4O3.CH2O2.H2O/c2*2-1(3)4;2-1-3;/h2*1-4H;1H,(H,2,3);1H2
inchi	InChI=1S/CH4O3.CH3O3.CH3O2.H2O/c2*2-1(3)4;2-1-3;/h1-4H;1-3H;1-3H;1H2
inchi	InChI=1S/2CH4O3.CH2O2.H2O/c2*2-1(3)4;2-1-3;/h2*1-4H;1H,(H,2,3);1H2
inchikey	RNCWYGLGIDXNPZ-UHFFFAOYSA-N
inchikey	OAIZLIRPDIQLDR-UHFFFAOYSA-N
inchikey	RNCWYGLGIDXNPZ-UHFFFAOYSA-N

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