DOI: 10.14469/hpc/2881 Metadata

Created: 2017-08-10 08:40

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	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2793	G(d,p) tosylmalonate [3,3]-sigmatropic rearrangement

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H19O6SSi.C10H11/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-3-4-10-7-5-9(2)6-8-10/h6-9H,1-5H3;3-8H,1H2,2H3
inchi	InChI=1S/C24H30O6SSi/c1-18-9-13-20(14-10-18)8-7-17-29-24(30-32(4,5)6)22(23(25)28-3)31(26,27)21-15-11-19(2)12-16-21/h7-16H,17H2,1-6H3/b8-7+,24-22-
inchi	InChI=1S/C14H19O6SSi.C10H11/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-3-4-10-7-5-9(2)6-8-10/h6-9H,1-5H3;3-8H,1H2,2H3
inchikey	NHDFHVCVDAUOKA-UHFFFAOYSA-N
inchikey	YGFRPDCYXGNBQY-YMTNFLLESA-N
inchikey	NHDFHVCVDAUOKA-UHFFFAOYSA-N

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