IRC_SilatropicQST2_1 (IRC)

DOI: 10.14469/hpc/2490 Metadata

Created: 2017-04-25 22:37

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/2484 Silatropic Rearrangement

Subject Keywords

KeywordValue
inchi InChI=1S/C15H22O6SSi/c1-11-7-9-12(10-8-11)22(17,18)13(14(16)19-2)15(20-3)21-23(4,5)6/h7-10H,1-6H3/b15-13+
inchi InChI=1S/C12H13O6S.C3H9Si/c1-8-4-6-9(7-5-8)19(15,16)10(11(13)17-2)12(14)18-3;1-4(2)3/h4-7H,1-3H3;1-3H3
inchi InChI=1S/C15H22O6SSi/c1-11-7-9-12(10-8-11)22(17,18)13(14(16)19-2)15(20-3)21-23(4,5)6/h7-10H,1-6H3/b15-13+
inchikey XVILYIIJTWYWDI-FYWRMAATSA-N
inchikey CEMKGSVKXUZNKM-UHFFFAOYSA-N
inchikey XVILYIIJTWYWDI-FYWRMAATSA-N

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