DOI: 10.14469/hpc/3447 Metadata

Created: 2017-12-15 15:44

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	850	chemical/x-gaussian-input	Gaussian input file
gaussian.log	803KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3333	FAIR data for Octet expansion and hypervalence in dimethylidyne-λ6-sulfane.

Subject Keywords

Keyword	Value
inchi	InChI=1S/2CH3.2Cr/h2*1H3;;
inchikey	MIYUOPFATZXWSC-UHFFFAOYSA-N

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