DOI: 10.14469/hpc/3080 Metadata

Created: 2017-09-16 08:38

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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/C23H28O6SSi/c1-18-13-15-20(16-14-18)30(25,26)21(22(24)27-2)23(29-31(3,4)5)28-17-9-12-19-10-7-6-8-11-19/h6-16H,17H2,1-5H3/b12-9+,23-21-
inchikey	UAXPICXQHKDGOU-NZXQABLRSA-N

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