DOI: 10.14469/hpc/2943 Metadata

Created: 2017-08-20 20:14

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	579KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2926	Tosylmalonate [3,3]-sigmatropic rearrangement 293.7 K

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H16FO6SSi.C10H11/c1-19-12(15)11(13(16)20-22(2,3)4)21(17,18)10-7-5-9(14)6-8-10;1-3-4-10-7-5-9(2)6-8-10/h5-8H,1-4H3;3-8H,1H2,2H3
inchikey	UJJGKRNBRFUHHK-UHFFFAOYSA-N

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