C 9 H 13 F 3 O 3 S 1

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C 9 H 13 F 3 O 3 S 1

dc.contributor Henry S Rzepa
dc.date.accessioned 2012-10-28T15:40:10Z
dc.date.available 2012-10-28T15:40:10Z
dc.date.issued 2012-10-28
dc.identifier InChI=1S/C8H13.CF3O3S/c1-7-5-3-4-6-8(7)2;2-1(3,4)8(5,6)7/h3H,4-6H2,1-2H3;
dc.identifier InChIKey=OJONDLBWUYRBMP-UHFFFAOYSA-N
dc.identifier.uri http://hdl.handle.net/10042/21227
dc.identifier.uri http://dx.doi.org/10.14469/ch/15188
dc.description # opt(calcall,ts,noeigentest) wb97xd/6-31g(d,p) scrf=(cpcm,solvent=eth
dc.publisher Imperial College London
dc.rights Henry S Rzepa
dc.title C 9 H 13 F 3 O 3 S 1
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 1.791Kb chemical/x-gaussian-input View/Open
logfile.log 509.2Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 931.9Kb chemical/x-gaussian-checkpoint View/Open
cml.xml 3.715Kb chemical/x-cml View/Open
inchi.txt 111bytes chemical/x-inchi View/Open
smiles.txt 40bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
description.txt 72bytes Text file View/Open
archive-cml-1.xml 9.325Kb chemical/x-cml View/Open

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