C12H14

DSpace/Manakin Repository

C12H14

dc.contributor Henry S Rzepa
dc.creator Henry S Rzepa
dc.date.accessioned 2012-01-28T15:11:13Z
dc.date.available 2012-01-28T15:11:13Z
dc.date.issued 2012-01-28T15:11:13Z
dc.identifier InChI=1S/C12H14/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-10H,1-2H3/t9-,10+/m0/s1
dc.identifier InChIKey=BCQCIPKWKWDVEZ-VHSXEESVSA-N
dc.identifier.uri http://hdl.handle.net/10042/to-11865
dc.description.uri 2nd_year
dc.description.uri hexatriene 0 IRC
dc.format.extent 1714 bytes
dc.format.extent 2630853 bytes
dc.format.extent 2715474 bytes
dc.format.extent 3475 bytes
dc.format.extent 113 bytes
dc.format.extent 30 bytes
dc.format.extent 0 bytes
dc.format.extent 8 bytes
dc.format.extent 16 bytes
dc.format.extent 8176 bytes
dc.format.mimetype chemical/x-gaussian-input
dc.format.mimetype chemical/x-gaussian-log
dc.format.mimetype chemical/x-gaussian-checkpoint
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-inchi
dc.format.mimetype chemical/x-smiles
dc.format.mimetype application/octet-stream
dc.format.mimetype text/plain
dc.format.mimetype text/plain
dc.format.mimetype application/xml
dc.language.iso en_US
dc.publisher Imperial College London
dc.rights.uri Henry S Rzepa
dc.subject.ddc InChI=1S/C12H14/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-10H,1-2H3/t9-,10+/m0/s1
dc.subject.ddc InChIKey=BCQCIPKWKWDVEZ-VHSXEESVSA-N
dc.subject.ddc [C@H]1([C@H](C=Cc2c1cccc2)C)C
dc.title C12H14
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 1.673Kb chemical/x-gaussian-input View/Open
logfile.out 2.508Mb chemical/x-gaussian-log View/Open
checkpoint.fchk 2.589Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 3.393Kb chemical/x-cml View/Open
inchi.txt 113bytes chemical/x-inchi View/Open
smiles.txt 30bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes Unknown View/Open
project.txt 8bytes Text file View/Open
description.txt 16bytes Text file View/Open

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