DOI: 10.14469/hpc/14270 Metadata

Created: 2024-05-19 07:28

Last modified: 2024-05-19 08:57

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-3-2-2-2-2.gjf	535	chemical/x-gaussian-input	Gaussian input file
COLRUT-3-2-2-2-2.log	75KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Associated DOIs

Current dataset ...	DOI	Description
References	10.5517/cc3k560	Crystal structure
References	10.5517/ccvrghj	Crystal structure

Subject Keywords

Keyword	Value
Gibbs_Energy	-265.328089
inchi	InChI=1S/CH3O3/c2-1(3)4/h2-4H
inchikey	FVTKGCNSSMJMQR-UHFFFAOYSA-N

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