DOI: 10.14469/hpc/2485 Metadata

Created: 2017-04-21 03:57

Last modified: 2019-02-05 16:48

Author: Bethan Coulson

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2484	Silatropic Rearrangement

Subject Keywords

Keyword	Value
inchi	InChI=1S/C15H22O6SSi/c1-11-7-9-12(10-8-11)22(17,18)13(14(16)19-2)15(20-3)21-23(4,5)6/h7-10H,1-6H3/b15-13+
inchikey	XVILYIIJTWYWDI-FYWRMAATSA-N

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