TS2 for cis ring fusion, SnCl3, IRC

DOI: 10.14469/hpc/438 Metadata

Created: 2016-04-27 14:24

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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/2014 Computation data for Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/192067 TS2 for cis ring fusion, SnCl3

Subject Keywords

KeywordValue
inchi InChI=1S/C17H17O2.3ClH.Sn/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13;;;;/h1-9,12,14,17-18H,10-11H2;3*1H;/q;;;;+4/p-4/t14-,17-;;;;/m0..../s1
inchikey IDPGFIHVQCESQT-SAAVCCAESA-J

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