C 9 H 16 Cl 1 N 1 O 6

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C 9 H 16 Cl 1 N 1 O 6

dc.contributor Henry S Rzepa
dc.date.accessioned 2016-01-09T12:06:48Z
dc.date.available 2016-01-09T12:06:48Z
dc.date.issued 2016-01-09
dc.identifier http://www.ch.ic.ac.uk/rzepa/rzepa.xrdf
dc.identifier InChI=1/C9H9NO2.ClH.4H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;;;;/h1-4,7,10H,5H2,(H,11,12);1H;4*1H2/t7-;;;;;/m0...../s1
dc.identifier InChIKey=OUOWHYQGFBBRRU-CKFHJCMPSA-N
dc.identifier.uri http://hdl.handle.net/10042/196040
dc.identifier.uri http://dx.doi.org/10.14469/ch/191790
dc.description blog
dc.description decarboxylation of indole 3-carboxylic acid. +3H2O + 1H2O + HCl alt with ionised HCl Def2-TZVPD TS
dc.publisher Imperial College London
dc.rights Henry S Rzepa
dc.title C 9 H 16 Cl 1 N 1 O 6
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 7.959Kb chemical/x-gaussian-input View/Open
logfile.log 245.4Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 5.872Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 3.791Kb chemical/x-cml View/Open
inchi.txt 153bytes chemical/x-inchi View/Open
smiles.txt 37bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes Unknown View/Open
project.txt 4bytes Text file View/Open
description.txt 98bytes Text file View/Open
archive-cml-1.xml 9.609Kb chemical/x-cml View/Open

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