DOI: 10.14469/hpc/14232 Metadata

Created: 2024-05-04 08:22

Last modified: 2024-05-05 06:58

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-water.gjf	325	chemical/x-gaussian-input	Gaussian input file
COLRUT-water.log	243KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	260KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	522	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	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
Gibbs_Energy	-76.325326
inchi	InChI=1S/H2O/h1H2
inchikey	XLYOFNOQVPJJNP-UHFFFAOYSA-N

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