Fluorine isoTS 5 anti (G(d,p) opt ts freq)

DOI: 10.14469/hpc/3031 Metadata

Created: 2017-09-03 10:07

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 3MB 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/c1-16-7-11-19(12-8-16)31(26,27)21-22(25)29-15-33-34-20-14-18(24)10-9-17(20)6-5-13-28-23(21)30-32(2,3)4/h5-12,14H,13,15H2,1-4H3/b6-5+,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 HTKPNIDRLMKCLT-UIDGPJIVSA-N
inchikey SSSOUJLCQATBCX-UHFFFAOYSA-N

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