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.date.accessioned 2012-11-08T20:40:36Z
dc.date.available 2012-11-08T20:40:36Z
dc.date.issued 2012-11-08
dc.identifier InChI=1S/C13H9N2O4.2H2O.H/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;;/h1-4H,5-6H2,(H,14,16,17);2*1H2;
dc.identifier InChIKey=DNVPRNLVHQRYCB-UHFFFAOYSA-N
dc.identifier.uri http://hdl.handle.net/10042/21563
dc.identifier.uri http://dx.doi.org/10.14469/ch/15524
dc.description # wB97XD/6-311G(d,p) scrf(cpcm,solvent=water) opt(calcfc,ts,noeigentes
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 1.348Kb chemical/x-gaussian-input View/Open
logfile.log 911.5Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 1.984Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 4.466Kb chemical/x-cml View/Open
inchi.txt 155bytes chemical/x-inchi View/Open
smiles.txt 46bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
description.txt 144bytes Text file View/Open
archive-cml-1.xml 7.420Kb chemical/x-cml View/Open
archive-cml-2.xml 10.76Kb chemical/x-cml View/Open

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