DOI: 10.14469/hpc/3412 Metadata

Created: 2017-12-10 07:07

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	761KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	753	application/xml	Optimised geometry
wavefunction.wfn	52KB	chemical/x-gaussian-wavefunction	'Wavefunction'
CH3F--ELF_analysis.txt	2KB	text/plain	MultiWFN ELF analysis

Member of collection / collaboration

DOI	Description
10.14469/hpc/3372	Expanded Rydberg-shell Hypervalency

Subject Keywords

Keyword	Value
inchi	InChI=1S/CH3F/c1-2/h1H3
inchikey	NBVXSUQYWXRMNV-UHFFFAOYSA-N

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