N tosyl TS 2 (G(d,p) opt freq ts)

DOI: 10.14469/hpc/2811 Metadata

Created: 2017-08-02 08:02

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

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB 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

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

Subject Keywords

KeywordValue
inchi InChI=1S/C14H19O6SSi.C9H9/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-6-9-7-4-3-5-8-9/h6-9H,1-5H3;2-8H,1H2
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-
inchi InChI=1S/C14H19O6SSi.C9H9/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-6-9-7-4-3-5-8-9/h6-9H,1-5H3;2-8H,1H2
inchikey FGSPQJBUQNAORF-UHFFFAOYSA-N
inchikey UAXPICXQHKDGOU-NZXQABLRSA-N
inchikey FGSPQJBUQNAORF-UHFFFAOYSA-N

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