DOI: 10.14469/hpc/11161 Metadata

Created: 2022-09-15 07:03

Last modified: 2022-09-18 07:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
trioxapropellane.gjf	439	chemical/x-gaussian-input	Gaussian input file
trioxapropellane.log	464KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	903	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-301.663340
inchi	InChI=1S/C2O3/c3-1-2(3,4-1)5-1/t1-,2+
inchikey	AWMGFUSNPLVYIN-XIXRPRMCSA-N

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