C 13 H 14 N 2 O 6

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C 13 H 14 N 2 O 6

dc.contributor Henry S Rzepa
dc.creator Henry S Rzepa
dc.date.accessioned 2012-11-10T15:31:14Z
dc.date.available 2012-11-10T15:31:14Z
dc.date.issued 2012-11-10
dc.identifier InChI=1S/C13H10N2O4.2H2O/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;/h1-4,9H,5-6H2,(H,14,16,17);2*1H2/t9-;;/m1../s1
dc.identifier InChIKey=ILCGGCCGBLBOTA-KLQYNRQASA-N
dc.identifier.uri http://hdl.handle.net/10042/21564
dc.description # freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=water) # integral=grid=ul
dc.publisher Imperial College London
dc.rights Henry S Rzepa
dc.title C 13 H 14 N 2 O 6
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 2.205Kb chemical/x-gaussian-input View/Open
logfile.log 264.3Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 1.984Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 4.470Kb chemical/x-cml View/Open
inchi.txt 168bytes chemical/x-inchi View/Open
smiles.txt 44bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes Unknown View/Open
description.txt 72bytes Text file View/Open
archive-cml-1.xml 10.29Kb chemical/x-cml View/Open

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