Fluorine Tosyl TS 1 (G(d,p) opt ts freq)

DOI: 10.14469/hpc/2825 Metadata

Created: 2017-08-02 19:55

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 17MB 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.C9H8F/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-8-4-6-9(10)7-5-8/h6-9H,1-5H3;2-7H,1H2
inchi InChI=1S/C23H27FO6SSi/c1-17-8-14-20(15-9-17)31(26,27)21(22(25)28-2)23(30-32(3,4)5)29-16-6-7-18-10-12-19(24)13-11-18/h6-15H,16H2,1-5H3/b7-6+,23-21-
inchi InChI=1S/C14H19O6SSi.C9H8F/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-8-4-6-9(10)7-5-8/h6-9H,1-5H3;2-7H,1H2
inchikey SSSOUJLCQATBCX-UHFFFAOYSA-N
inchikey OIPRJUSFXWACQQ-SIINAOMRSA-N
inchikey SSSOUJLCQATBCX-UHFFFAOYSA-N

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